15654 lines
632 KiB
Plaintext
15654 lines
632 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 09:55:56 2019
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Host name : nazare079.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
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-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 1.000
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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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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 0.50000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-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 0.5000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
|
||
|
||
|
||
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: 0.529177 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.660047 0.000000 1.000000 0.000000
|
||
IC 2.660047 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 189988.73 MHz ( 6.337342 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 81.000000000000 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: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.02 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
|
||
-26.837574 -2.327337 -0.439606
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-1.061929
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-1.061929
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.486890 -1.188662 -0.090331
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.398071
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.398071
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:55:56 2019
|
||
Host name : nazare079.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 -189.378961405 8.21D+00 -1.89D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.887729
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -191.515565992 2.16D+00 -2.14D+00 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.873801
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -191.716738447 9.17D-01 -2.01D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.897891
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -191.742654195 1.00D-01 -2.59D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.891095
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -191.743381543 1.73D-02 -7.27D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.891094
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -191.743398304 8.68D-04 -1.68D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.891027
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -191.743398339 1.59D-04 -3.52D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.891029
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -191.743398340 9.79D-06 -7.96D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.891028
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -191.743398340 6.22D-07 -4.32D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -191.743398339970 6.22D-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 -26.97574181 -3.27836672 -1.30705231 1.03255683 1.44448610
|
||
2.94172922 4.97179964 7.50752307
|
||
|
||
2 B3u -1.90124377 0.90839479 4.23754554
|
||
|
||
3 B2u -1.90124377 0.90839479 4.23754554
|
||
|
||
4 B1g 2.94172922
|
||
|
||
5 B1u -26.79959204 -1.20784618 0.83698597 2.87553431 3.80912997
|
||
4.77051912 9.30201195 12.38304263
|
||
|
||
6 B2g -0.04525033 1.62814372 6.70560324
|
||
|
||
7 B3g -0.04525033 1.62814372 6.70560324
|
||
|
||
8 Au 4.77051912
|
||
|
||
E(LUMO) : 0.83698597 au (symmetry 5)
|
||
- E(HOMO) : -0.04525033 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.88223630 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.023 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -191.743398339970
|
||
@ Nuclear repulsion: 81.000000000000
|
||
@ Electronic energy: -272.743398339970
|
||
|
||
@ Final gradient norm: 0.000000621539
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:55:56 2019
|
||
Host name : nazare079.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 0.6981 -0.1404 0.0802 -0.0572 -0.2962 -0.0000 -0.5560
|
||
2 F :s -0.0044 0.5113 0.4295 -0.2166 -1.3296 -0.0000 -1.1082
|
||
3 F :s 0.0058 -0.1896 0.0667 -0.1606 1.7360 0.0000 1.0120
|
||
4 F :pz -0.0168 -0.5466 0.7258 0.4038 -0.3939 0.0000 -0.0832
|
||
5 F :pz 0.0082 0.2498 -0.2274 -1.6134 0.0304 -0.0000 -0.7859
|
||
6 F :dxx -0.0023 -0.0149 0.0147 0.0069 -0.0908 0.2946 -0.3396
|
||
7 F :dyy -0.0023 -0.0149 0.0147 0.0069 -0.0908 -0.2946 -0.3396
|
||
8 F :dzz 0.0041 0.0551 -0.0539 -0.0035 -0.1711 0.0000 0.5145
|
||
|
||
Orbital 8
|
||
1 F :s 0.9926
|
||
2 F :s 4.4914
|
||
3 F :s -2.0258
|
||
4 F :pz 0.3788
|
||
5 F :pz -0.0259
|
||
6 F :dxx -0.4754
|
||
7 F :dyy -0.4754
|
||
8 F :dzz -1.0536
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7541 0.6015 0.5779
|
||
2 F :px -0.2666 -0.8803 -0.3955
|
||
3 F :dxz -0.0573 -0.0574 0.6841
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7541 0.6015 0.5779
|
||
2 F :py -0.2666 -0.8803 -0.3955
|
||
3 F :dyz -0.0573 -0.0574 0.6841
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.5892
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7219 -0.0105 0.0757 -0.5582 -0.1447 -0.0000 0.2246
|
||
2 F :s 0.0400 0.5823 -0.1024 -2.0336 -0.9290 -0.0000 2.5244
|
||
3 F :s -0.0130 0.3601 -9.3623 15.0238 6.6975 0.0000 8.2465
|
||
4 F :pz -0.0236 0.4112 -0.1427 -0.9507 0.3498 -0.0000 -0.5629
|
||
5 F :pz 0.0088 -0.1495 3.4837 -3.3306 -1.9735 -0.0000 -2.1913
|
||
6 F :dxx -0.0021 0.0075 0.0279 -0.0417 -0.2635 -0.4726 -0.8183
|
||
7 F :dyy -0.0021 0.0075 0.0279 -0.0417 -0.2635 0.4726 -0.8183
|
||
8 F :dzz 0.0014 -0.0122 0.0130 -0.1014 0.2933 0.0000 -0.5417
|
||
|
||
Orbital 8
|
||
1 F :s 2.3179
|
||
2 F :s 7.2640
|
||
3 F :s -7.6799
|
||
4 F :pz -3.6558
|
||
5 F :pz 2.5604
|
||
6 F :dxx -0.1965
|
||
7 F :dyy -0.1965
|
||
8 F :dzz 0.6610
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7693 -0.9703 -1.9087
|
||
2 F :px 0.6587 2.1362 0.3254
|
||
3 F :dxz 0.0378 -0.1645 1.5293
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7693 -0.9703 -1.9087
|
||
2 F :py 0.6587 2.1362 0.3254
|
||
3 F :dyz 0.0378 -0.1645 1.5293
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.9453
|
||
|
||
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 09:55:56 2019
|
||
Host name : nazare079.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 -26.9757
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.7996
|
||
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 : -192.0512471233092242
|
||
Iter. 1: Coupled cluster CC2 energy : -192.0511976297527497
|
||
Iter. 2: Coupled cluster CC2 energy : -192.0520873308585976
|
||
Iter. 3: Coupled cluster CC2 energy : -192.0521740961440003
|
||
Iter. 4: Coupled cluster CC2 energy : -192.0521691196283030
|
||
Iter. 5: Coupled cluster CC2 energy : -192.0521691603247234
|
||
Iter. 6: Coupled cluster CC2 energy : -192.0521691740208325
|
||
Iter. 7: Coupled cluster CC2 energy : -192.0521691677060119
|
||
|
||
CC2 energy converged to within 0.10D-07 is -192.052169167706
|
||
Final 2-norm of the CC vector function: 4.88991149D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -191.7433983400
|
||
|
||
Total MP2 energy: -192.0512471233
|
||
|
||
Total CC2 energy: -192.0521691677
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
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 1.1720775334 31.8938520851
|
||
2 1.3731448314 37.3651715834
|
||
3 1.5982720642 43.4911952103
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -190.880091634310730
|
||
@@ 1 2 -190.679024336297687
|
||
@@ 1 3 -190.453897103533023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2709 %
|
||
|
||
Double Excitation Contribution : 0.7291 %
|
||
|
||
||T1||/||T2|| : 11.6688
|
||
|
||
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 | | -0.704168 |
|
||
| 7 7 | 1 1 | 23 | | 0.704168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.019512 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | -0.019515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.199270
|
||
|
||
Printed all double excitations greater than 0.017077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5145 %
|
||
|
||
Double Excitation Contribution : 1.4855 %
|
||
|
||
||T1||/||T2|| : 8.1437
|
||
|
||
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 | | -0.415860 |
|
||
| 6 6 | 1 1 | 21 | | 0.611395 |
|
||
| 7 7 | 1 1 | 23 | | 0.611395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.029138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.198509
|
||
|
||
Printed all double excitations greater than 0.024376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.4912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7838 %
|
||
|
||
Double Excitation Contribution : 4.2162 %
|
||
|
||
||T1||/||T2|| : 4.7663
|
||
|
||
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 | | 0.880543 |
|
||
| 6 6 | 1 1 | 21 | | 0.271076 |
|
||
| 7 7 | 1 1 | 23 | | 0.271076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.064950 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.064950 |
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.084070 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.084073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.195738
|
||
|
||
Printed all double excitations greater than 0.041067
|
||
|
||
--------------------------
|
||
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. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0621183568 28.9017106842
|
||
2 1.1193079489 30.4579186458
|
||
3 1.4796041162 40.2620760849
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -190.990050810873925
|
||
@@ 1 2 -190.932861218841822
|
||
@@ 1 3 -190.572565051493626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.8048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0810 % / 0.1142 %
|
||
|
||
||T1||/||T2|| : 22.6141
|
||
|
||
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 | | 0.692677 |
|
||
| 7 7 | 1 1 | 23 | | 0.692677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.002302 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.002355 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.002302 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.002355 |
|
||
| 5 2 5 2 | 1 1 1 1 | 15 11 | (+) 116 | 0.001796 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | 0.005974 |
|
||
| 6 2 6 2 | 2 1 1 1 | 22 11 | (-) 242 | 0.002740 |
|
||
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002266 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | 0.001996 |
|
||
| 7 2 7 2 | 2 1 1 1 | 24 11 | (+) 287 | -0.001783 |
|
||
| 7 2 7 2 | 2 1 1 1 | 24 11 | (-) 287 | 0.002275 |
|
||
| 5 3 5 3 | 1 1 1 1 | 15 13 | (+) 118 | 0.001796 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | 0.001996 |
|
||
| 6 3 6 3 | 2 1 1 1 | 22 13 | (+) 244 | -0.001783 |
|
||
| 6 3 6 3 | 2 1 1 1 | 22 13 | (-) 244 | 0.002275 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | 0.005974 |
|
||
| 7 3 7 3 | 2 1 1 1 | 24 13 | (-) 289 | 0.002740 |
|
||
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002266 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004305 |
|
||
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.002006 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004305 |
|
||
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.002006 |
|
||
| 6 6 6 6 | 2 1 1 1 | 22 21 | (-) 252 | -0.002635 |
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.005552 |
|
||
| 7 6 7 6 | 2 1 1 1 | 24 21 | (+) 297 | 0.003135 |
|
||
| 7 6 7 6 | 2 1 1 1 | 24 21 | (-) 297 | -0.002531 |
|
||
| 7 6 7 6 | 1 2 1 1 | 23 22 | (+) 275 | 0.003135 |
|
||
| 7 6 7 6 | 1 2 1 1 | 23 22 | (-) 275 | 0.002531 |
|
||
| 7 6 7 6 | 2 2 1 1 | 24 22 | (+) 298 | 0.002206 |
|
||
| 7 7 7 7 | 2 1 1 1 | 24 23 | (-) 299 | -0.002635 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | (-) 358 | 0.002047 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003468 |
|
||
| 5 2 6 1 | 3 2 1 1 | 15 2 | (+) 407 | 0.001939 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003491 |
|
||
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | 0.002768 |
|
||
| 5 2 6 1 | 3 2 1 2 | 15 4 | (+) 409 | -0.002123 |
|
||
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003712 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (+) 362 | 0.002592 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.003536 |
|
||
| 6 1 5 2 | 1 4 1 1 | 11 8 | (+) 363 | -0.001855 |
|
||
| 5 1 6 2 | 3 3 1 1 | 15 7 | (-) 412 | 0.002182 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (+) 365 | 0.002592 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.003536 |
|
||
| 5 4 6 3 | 3 1 1 1 | 15 10 | (-) 415 | 0.002182 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.001909 |
|
||
| 5 6 6 5 | 3 1 1 1 | 15 11 | (-) 416 | -0.003330 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004495 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004495 |
|
||
| 8 5 7 6 | 1 4 1 1 | 19 16 | (+) 487 | -0.003272 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | (-) 548 | 0.002047 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003468 |
|
||
| 5 3 7 1 | 3 2 1 1 | 16 2 | (+) 612 | 0.001939 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003491 |
|
||
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | 0.002768 |
|
||
| 5 3 7 1 | 3 2 1 2 | 16 4 | (+) 614 | -0.002123 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (+) 550 | 0.002592 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.003536 |
|
||
| 5 4 7 2 | 3 1 1 1 | 16 5 | (-) 615 | 0.002182 |
|
||
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003712 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (+) 553 | -0.002592 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.003536 |
|
||
| 7 1 5 3 | 1 4 1 1 | 11 9 | (+) 554 | -0.001855 |
|
||
| 5 1 7 3 | 3 3 1 1 | 16 8 | (-) 618 | -0.002182 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004495 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.001909 |
|
||
| 5 7 7 5 | 3 1 1 1 | 16 11 | (-) 621 | -0.003330 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004495 |
|
||
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.003670 |
|
||
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002152 |
|
||
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.003670 |
|
||
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002152 |
|
||
| 6 5 2 1 | 1 3 1 1 | 13 3 | (+) 827 | -0.001930 |
|
||
| 6 5 2 1 | 1 3 1 1 | 13 3 | (-) 827 | 0.003097 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | -0.002693 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.002481 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.002855 |
|
||
| 6 5 2 1 | 1 3 1 2 | 13 9 | (+) 833 | 0.002365 |
|
||
| 7 5 3 1 | 1 3 1 1 | 15 3 | (+) 854 | -0.001930 |
|
||
| 7 5 3 1 | 1 3 1 1 | 15 3 | (-) 854 | 0.003097 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.002693 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.002481 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.002855 |
|
||
| 7 5 3 1 | 1 3 1 2 | 15 9 | (+) 860 | 0.002365 |
|
||
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.001778 |
|
||
| 2 5 6 1 | 1 3 1 1 | 22 3 | (-) 980 | 0.001967 |
|
||
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.003297 |
|
||
| 2 5 6 1 | 2 2 1 2 | 23 8 | (-) 1007 | 0.001807 |
|
||
| 3 5 7 1 | 1 3 1 1 | 24 3 | (-) 1025 | 0.001967 |
|
||
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.003297 |
|
||
| 3 5 7 1 | 2 2 1 2 | 25 8 | (-) 1054 | 0.001807 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.008466 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004295 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | 0.004880 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.007762 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | 0.004113 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.006444 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004295 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | 0.004113 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.006444 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | 0.004880 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.007762 |
|
||
| 2 1 6 5 | 1 1 1 1 | 22 17 | (+) 994 | -0.001773 |
|
||
| 2 1 6 5 | 1 2 1 1 | 22 18 | (+) 995 | -0.004003 |
|
||
| 2 1 6 5 | 1 2 1 1 | 22 18 | (-) 995 | 0.003255 |
|
||
| 2 1 6 5 | 2 2 1 1 | 23 18 | (-) 1017 | 0.002740 |
|
||
| 3 1 7 5 | 1 1 1 1 | 24 17 | (+) 1039 | -0.001773 |
|
||
| 3 1 7 5 | 1 2 1 1 | 24 18 | (+) 1040 | -0.004003 |
|
||
| 3 1 7 5 | 1 2 1 1 | 24 18 | (-) 1040 | 0.003255 |
|
||
| 3 1 7 5 | 2 2 1 1 | 25 18 | (-) 1064 | 0.002740 |
|
||
| 2 2 6 6 | 2 1 1 1 | 23 22 | (-) 1021 | 0.004038 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.007520 |
|
||
| 3 2 7 6 | 2 1 1 1 | 25 22 | (+) 1068 | 0.003605 |
|
||
| 3 2 7 6 | 2 1 1 1 | 25 22 | (-) 1068 | 0.003641 |
|
||
| 3 2 7 6 | 1 2 1 1 | 24 23 | (+) 1045 | 0.003605 |
|
||
| 3 2 7 6 | 1 2 1 1 | 24 23 | (-) 1045 | -0.003641 |
|
||
| 3 2 7 6 | 2 2 1 1 | 25 23 | (+) 1069 | 0.004105 |
|
||
| 3 3 7 7 | 2 1 1 1 | 25 24 | (-) 1070 | 0.004038 |
|
||
| 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002933 |
|
||
| 1 6 6 1 | 3 1 1 2 | 16 3 | (-) 1194 | 0.003138 |
|
||
| 4 6 7 1 | 1 1 1 2 | 19 3 | (-) 1245 | 0.003138 |
|
||
| 4 1 7 6 | 1 3 1 1 | 19 16 | (+) 1258 | 0.002717 |
|
||
| 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002933 |
|
||
| 4 7 6 1 | 1 1 1 2 | 14 3 | (-) 1355 | 0.003138 |
|
||
| 1 7 7 1 | 3 1 1 2 | 17 3 | (-) 1400 | -0.003138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199805
|
||
|
||
|
||
Printed all double excitations greater than 0.001767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0756 % / 0.1698 %
|
||
|
||
||T1||/||T2|| : 20.1612
|
||
|
||
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 | | 0.704992 |
|
||
| 7 7 | 1 1 | 23 | | -0.704992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | -0.010238 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.011553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.199754
|
||
|
||
|
||
Printed all double excitations greater than 0.009908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.2621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2371 % / 0.5849 %
|
||
|
||
||T1||/||T2|| : 10.9844
|
||
|
||
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 | | 0.286496 |
|
||
| 5 5 | 1 1 | 15 | | -0.931800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | 0.021523 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.031163 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | 0.021523 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.031163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.199176
|
||
|
||
|
||
Printed all double excitations greater than 0.018133
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
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 0.4684454801 12.7470499413
|
||
2 1.6564634792 45.0746641623
|
||
3 2.0313562071 55.2760142180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -191.583723687573467
|
||
@@ 2 2 -190.395705688506894
|
||
@@ 2 3 -190.020812960632043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1541 %
|
||
|
||
Double Excitation Contribution : 1.8459 %
|
||
|
||
||T1||/||T2|| : 7.2921
|
||
|
||
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 | | 0.990000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.065400 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056625 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.040415 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.029595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.198146
|
||
|
||
Printed all double excitations greater than 0.027173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.0747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7443 %
|
||
|
||
Double Excitation Contribution : 2.2557 %
|
||
|
||
||T1||/||T2|| : 6.5828
|
||
|
||
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 | | 0.983418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.053823 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.047223 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.052065 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.036637 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033528 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.197731
|
||
|
||
Printed all double excitations greater than 0.030038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 55.2760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0531 %
|
||
|
||
Double Excitation Contribution : 99.9469 %
|
||
|
||
||T1||/||T2|| : 0.0230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | -0.022335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.602713 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.776676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.004608
|
||
|
||
Printed all double excitations greater than 0.199947
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
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 0.4359912221 11.8639246570
|
||
2 1.6199021453 44.0797796576
|
||
3 2.0313548246 55.2759765978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -191.616177945595808
|
||
@@ 2 2 -190.432267022430523
|
||
@@ 2 3 -190.020814343149823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1871 % / 0.3958 %
|
||
|
||
||T1||/||T2|| : 13.0595
|
||
|
||
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 | | 0.995222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.029345 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025010 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.027854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.015270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.0798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1703 % / 0.4927 %
|
||
|
||
||T1||/||T2|| : 12.2399
|
||
|
||
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 | | 0.986578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.017518 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.027753 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | (+) 71 | -0.019784 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.025657 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | 0.017777 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016512 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199336
|
||
|
||
|
||
Printed all double excitations greater than 0.016286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 55.2760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1831 %
|
||
|
||
Double Excitation Contribution (+/-): 16.3167 % / 83.5001 %
|
||
|
||
||T1||/||T2|| : 0.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.040052 |
|
||
| 6 5 | 1 1 | 11 | | 0.010066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.406307 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.403937 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.356309 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.735717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9991
|
||
|
||
|
||
Printed all single excitations greater than 0.008558
|
||
|
||
|
||
Printed all double excitations greater than 0.199817
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
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 0.4684451285 12.7470403722
|
||
2 1.6564633070 45.0746594771
|
||
3 2.0314480933 55.2785145707
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -191.583724039232465
|
||
@@ 3 2 -190.395705860683194
|
||
@@ 3 3 -190.020721074356288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1541 %
|
||
|
||
Double Excitation Contribution : 1.8459 %
|
||
|
||
||T1||/||T2|| : 7.2921
|
||
|
||
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 | | 0.990000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.040412 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056624 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.065400 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.029594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.198146
|
||
|
||
Printed all double excitations greater than 0.027173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.0747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7443 %
|
||
|
||
Double Excitation Contribution : 2.2557 %
|
||
|
||
||T1||/||T2|| : 6.5827
|
||
|
||
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 | | 0.983418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.052066 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.047223 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.053824 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.036637 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033656 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.033528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.197731
|
||
|
||
Printed all double excitations greater than 0.030038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 55.2785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0009 %
|
||
|
||
Double Excitation Contribution : 99.9991 %
|
||
|
||
||T1||/||T2|| : 0.0029
|
||
|
||
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 | | 0.002172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.999988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
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 0.4359912416 11.8639251862
|
||
2 1.6199025979 44.0797919745
|
||
3 2.0313546337 55.2759714035
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -191.616177926147571
|
||
@@ 3 2 -190.432266569792262
|
||
@@ 3 3 -190.020814534033661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1871 % / 0.3958 %
|
||
|
||
||T1||/||T2|| : 13.0595
|
||
|
||
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 | | 0.995222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.027853 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.029345 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.015270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.0798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3370 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1703 % / 0.4927 %
|
||
|
||
||T1||/||T2|| : 12.2401
|
||
|
||
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 | | -0.986578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.019783 |
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | -0.025656 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.017518 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | -0.027752 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.017775 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | 0.016573 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | 0.016512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199336
|
||
|
||
|
||
Printed all double excitations greater than 0.016285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 55.2760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1839 %
|
||
|
||
Double Excitation Contribution (+/-): 13.2413 % / 86.5748 %
|
||
|
||
||T1||/||T2|| : 0.0429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.040118 |
|
||
| 7 5 | 1 1 | 11 | | 0.010157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.320585 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.411019 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.363882 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.770188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.008576
|
||
|
||
|
||
Printed all double excitations greater than 0.199816
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.1583491622 31.5202841008
|
||
2 1.1720776327 31.8938547865
|
||
3 1.7645968882 48.0171238999
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -190.893820005546615
|
||
@@ 4 2 -190.880091535036996
|
||
@@ 4 3 -190.287572279529371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2099 %
|
||
|
||
Double Excitation Contribution : 0.7901 %
|
||
|
||
||T1||/||T2|| : 11.2053
|
||
|
||
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 | | -0.703667 |
|
||
| 7 6 | 1 1 | 8 | | 0.703667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.005062 |
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.007897 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.006576 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004488 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.008368 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008368 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005250 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005250 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.004668 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.004668 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.005062 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.007897 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008368 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008368 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | 0.004808 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010303 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010303 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.006576 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004488 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005250 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005250 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.004668 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.004668 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010303 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | -0.004808 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010303 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006791 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.004390 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006791 |
|
||
| 5 5 7 6 | 1 1 1 1 | 14 13 | 242 | -0.003582 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.005544 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.004390 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006791 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006791 |
|
||
| 5 5 7 6 | 3 3 1 1 | 16 15 | 282 | -0.003582 |
|
||
| 5 5 7 6 | 6 3 1 1 | 19 15 | 285 | 0.003582 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.005544 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.005544 |
|
||
| 5 5 7 6 | 1 5 1 1 | 14 17 | 318 | -0.003582 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.005544 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.004650 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005110 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005110 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.004650 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005723 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.007822 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.007822 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | 0.006410 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004650 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | 564 | -0.004338 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | 0.007238 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.004862 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.005180 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005723 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.005110 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005723 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004650 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.005110 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005723 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.007822 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.007822 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.004862 |
|
||
| 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | 0.005180 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | -0.007238 |
|
||
| 6 7 7 7 | 2 1 1 1 | 11 23 | 614 | 0.004338 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | -0.006410 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006236 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.003672 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.003672 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006939 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006939 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.006236 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004171 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.003672 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006939 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.003672 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006939 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004171 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006170 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.006170 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006170 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.006170 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.005790 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.009256 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009594 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.005811 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006541 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.011817 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.010630 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.011817 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.010630 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006541 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.011817 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009594 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.005790 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.005811 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.009256 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.011817 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.004382 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008599 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.015627 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.009505 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.010467 |
|
||
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | -0.005372 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | 0.005485 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.004208 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.007079 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | 1201 | -0.004335 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | 0.005485 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005514 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.004382 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.015627 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008324 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.003934 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.007079 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.015627 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.009505 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010467 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.015627 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008599 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008324 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.004208 |
|
||
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | 0.005372 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005514 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.003934 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | -0.005485 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | 1249 | 0.004335 |
|
||
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | -0.005485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
Printed all single excitations greater than 0.199208
|
||
|
||
Printed all double excitations greater than 0.003556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0899 %
|
||
|
||
Double Excitation Contribution : 0.9101 %
|
||
|
||
||T1||/||T2|| : 10.4342
|
||
|
||
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 | | 0.703525 |
|
||
| 7 6 | 1 1 | 8 | | 0.703525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.023053 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.023053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
Printed all double excitations greater than 0.019080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.0171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0227 %
|
||
|
||
Double Excitation Contribution : 99.9773 %
|
||
|
||
||T1||/||T2|| : 0.0151
|
||
|
||
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 | | 0.010616 |
|
||
| 7 6 | 1 1 | 8 | | 0.010616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 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 0.003015
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.1193079489 30.4579186458
|
||
2 1.1585264783 31.5251091194
|
||
3 1.7645939571 48.0170441426
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -190.932861218841822
|
||
@@ 4 2 -190.893642689369784
|
||
@@ 4 3 -190.287575210557151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0756 % / 0.1698 %
|
||
|
||
||T1||/||T2|| : 20.1612
|
||
|
||
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 | | 0.704992 |
|
||
| 7 6 | 1 1 | 8 | | 0.704992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 49 | -0.002533 |
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.003915 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004677 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003057 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | -0.002245 |
|
||
| 5 2 7 1 | 2 2 1 1 | 15 2 | (+) 34 | 0.002042 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.002869 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (+) 72 | -0.002072 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003093 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004105 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.003941 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.003084 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004115 |
|
||
| 7 1 5 2 | 1 5 1 1 | 11 9 | (+) 163 | -0.002086 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | -0.002606 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002612 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002363 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.002329 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 193 | 0.002533 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.003915 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.003941 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.003084 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004115 |
|
||
| 1 6 3 5 | 3 1 1 1 | 8 11 | (+) 198 | -0.002086 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003093 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004105 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.002945 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003794 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.002801 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002230 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005075 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004677 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003057 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | 0.002245 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.002869 |
|
||
| 3 5 1 6 | 2 4 1 1 | 2 16 | (+) 287 | 0.002042 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (+) 289 | -0.002072 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002612 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002606 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002329 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002363 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002230 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005075 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.002945 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.003794 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.002801 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002167 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | -0.003186 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003372 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002167 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003372 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.002764 |
|
||
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | -0.003187 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.002764 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.004963 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004158 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.004963 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004158 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.004883 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004732 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | -0.002921 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | -0.002316 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.005240 |
|
||
| 2 5 3 5 | 2 3 1 1 | 6 17 | (+) 543 | 0.002246 |
|
||
| 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | -0.002802 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 564 | 0.002159 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.003465 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.002408 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | 0.002610 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.002811 |
|
||
| 7 5 6 5 | 2 5 1 1 | 9 19 | (+) 568 | 0.002122 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | -0.002539 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (+) 547 | 0.002264 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002850 |
|
||
| 6 5 7 5 | 2 4 1 1 | 11 18 | (+) 559 | -0.002002 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.002316 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.002811 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002539 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (+) 595 | -0.002264 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002850 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.005240 |
|
||
| 7 6 6 6 | 1 1 1 1 | 8 21 | (+) 589 | 0.002246 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.004883 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004732 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.002408 |
|
||
| 4 7 1 7 | 1 2 2 1 | 2 24 | (+) 616 | 0.002122 |
|
||
| 3 7 2 7 | 2 1 1 1 | 4 23 | (+) 607 | -0.002002 |
|
||
| 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | 0.002610 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | 0.002802 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.003465 |
|
||
| 6 7 7 7 | 2 1 1 1 | 11 23 | (-) 614 | 0.002159 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | -0.002921 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003103 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003401 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003103 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | -0.002082 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003401 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | 0.002082 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003054 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002807 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003054 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.002865 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.004570 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004710 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.002724 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.002872 |
|
||
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002612 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | -0.001990 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003238 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004377 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005695 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.005861 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005695 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.001990 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003238 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.005861 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004710 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002865 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.002724 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.002872 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.004570 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004377 |
|
||
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002612 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | 0.002113 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | 0.004113 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.007438 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.004221 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004601 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005114 |
|
||
| 7 1 2 5 | 2 4 1 1 | 4 20 | (-) 1199 | 0.002635 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 21 | (-) 1209 | -0.002113 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | 0.002074 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004501 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003336 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.003099 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002727 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | 0.002728 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002113 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.004115 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003915 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004501 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003336 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.007438 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004601 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005114 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.004115 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.004113 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003915 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | 0.002074 |
|
||
| 8 3 1 7 | 1 2 1 1 | 1 25 | (-) 1251 | 0.002635 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | 0.002728 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004221 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002727 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.003099 |
|
||
| 2 3 7 7 | 2 2 1 1 | 11 25 | (-) 1261 | -0.002113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199754
|
||
|
||
|
||
Printed all double excitations greater than 0.001982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0797 % / 0.2124 %
|
||
|
||
||T1||/||T2|| : 18.4728
|
||
|
||
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 | | 0.705473 |
|
||
| 7 6 | 1 1 | 8 | | -0.705473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.011337 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.011337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
|
||
Printed all single excitations greater than 0.199708
|
||
|
||
|
||
Printed all double excitations greater than 0.010811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.0170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0001 % / 99.9127 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
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 | | -0.020749 |
|
||
| 7 6 | 1 1 | 8 | | 0.020749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.999559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.005905
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4814243896 13.1002240325
|
||
2 0.5472463591 14.8913309348
|
||
3 1.6032171252 43.6257571665
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -191.570744778141972
|
||
@@ 5 2 -191.504922808612974
|
||
@@ 5 3 -190.448952042479618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0216 %
|
||
|
||
Double Excitation Contribution : 0.9784 %
|
||
|
||
||T1||/||T2|| : 10.0601
|
||
|
||
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 | | 0.703538 |
|
||
| 3 7 | 1 1 | 24 | | -0.703538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.036626 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.036625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.199019
|
||
|
||
Printed all double excitations greater than 0.019783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9059 %
|
||
|
||
Double Excitation Contribution : 1.0941 %
|
||
|
||
||T1||/||T2|| : 9.5078
|
||
|
||
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 | | 0.702171 |
|
||
| 3 7 | 1 1 | 24 | | 0.702172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.028684 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.037721 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.028684 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.037720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.198903
|
||
|
||
Printed all double excitations greater than 0.020920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.6258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0561 %
|
||
|
||
Double Excitation Contribution : 2.9439 %
|
||
|
||
||T1||/||T2|| : 5.7418
|
||
|
||
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 | | 0.455157 |
|
||
| 5 1 | 1 2 | 7 | | -0.871966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.059651 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.064967 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.064968 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.039927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.197034
|
||
|
||
Printed all double excitations greater than 0.034316
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4131419950 11.2421655594
|
||
2 0.4528069491 12.3215038651
|
||
3 1.5268770123 41.5484370240
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -191.639027172698547
|
||
@@ 5 2 -191.599362218600248
|
||
@@ 5 3 -190.525292155371631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0842 % / 0.1756 %
|
||
|
||
||T1||/||T2|| : 19.5938
|
||
|
||
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 | | 0.704615 |
|
||
| 3 7 | 1 1 | 24 | | 0.704612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.011382 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.011187 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.011187 |
|
||
| 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.011382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199740
|
||
|
||
|
||
Printed all double excitations greater than 0.010194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0784 % / 0.2103 %
|
||
|
||
||T1||/||T2|| : 18.5857
|
||
|
||
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 | | -0.705856 |
|
||
| 3 7 | 1 1 | 24 | | 0.705860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.013785 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.011416 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.013785 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.011416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9986
|
||
|
||
|
||
Printed all single excitations greater than 0.199711
|
||
|
||
|
||
Printed all double excitations greater than 0.010745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2483 % / 0.5215 %
|
||
|
||
||T1||/||T2|| : 11.3534
|
||
|
||
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 | | -0.535556 |
|
||
| 5 1 | 1 2 | 7 | | 0.825995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024353 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.029248 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024353 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.029248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199229
|
||
|
||
|
||
Printed all double excitations greater than 0.017548
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.469
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6199414885 16.8694660315
|
||
2 0.9591721875 26.1004029182
|
||
3 1.5564123063 42.3521332548
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -191.432227679196671
|
||
@@ 6 2 -191.092996980184694
|
||
@@ 6 3 -190.495756861444704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3949 %
|
||
|
||
Double Excitation Contribution : 1.6051 %
|
||
|
||
||T1||/||T2|| : 7.8295
|
||
|
||
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 | | 0.990194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036742 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.031500 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.030680 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.058980 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.048763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.198388
|
||
|
||
Printed all double excitations greater than 0.025338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8637 %
|
||
|
||
Double Excitation Contribution : 1.1363 %
|
||
|
||
||T1||/||T2|| : 9.3276
|
||
|
||
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 | | 0.991739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.028925 |
|
||
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.022210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
Printed all double excitations greater than 0.021320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.3521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2264 %
|
||
|
||
Double Excitation Contribution : 2.7736 %
|
||
|
||
||T1||/||T2|| : 5.9206
|
||
|
||
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 | | 0.982740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 1 2 1 1 | 1 14 | 326 | -0.046392 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.048788 |
|
||
| 6 5 1 5 | 2 2 1 1 | 2 16 | 762 | -0.044537 |
|
||
| 5 5 2 5 | 1 1 1 1 | 5 15 | 746 | -0.034258 |
|
||
| 4 5 7 5 | 1 1 1 1 | 19 15 | 760 | -0.047101 |
|
||
| 3 5 6 7 | 2 4 1 1 | 9 17 | 1325 | -0.049246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.197207
|
||
|
||
Printed all double excitations greater than 0.033308
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6014226761 16.3655435110
|
||
2 0.9147467049 24.8915240408
|
||
3 1.5443556860 42.0240559290
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -191.450746491641297
|
||
@@ 6 2 -191.137422462845592
|
||
@@ 6 3 -190.507813481691187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1353 % / 0.3427 %
|
||
|
||
||T1||/||T2|| : 14.4297
|
||
|
||
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 | | 0.996835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.015825 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.015336 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.024986 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.020633 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.024325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199521
|
||
|
||
|
||
Printed all double excitations greater than 0.013827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1128 % / 0.2373 %
|
||
|
||
||T1||/||T2|| : 16.8725
|
||
|
||
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 | | 0.992797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.013085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.199650
|
||
|
||
|
||
Printed all double excitations greater than 0.011833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.0241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1267 % / 0.6086 %
|
||
|
||
||T1||/||T2|| : 11.6190
|
||
|
||
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 | | 0.987927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | 0.025356 |
|
||
| 6 5 1 5 | 2 2 1 1 | 2 16 | (-) 762 | 0.022259 |
|
||
| 4 5 7 5 | 1 1 1 1 | 19 15 | (-) 760 | 0.024068 |
|
||
| 3 5 6 7 | 2 4 1 1 | 9 17 | (-) 1325 | 0.023741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199263
|
||
|
||
|
||
Printed all double excitations greater than 0.017150
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6199415033 16.8694664333
|
||
2 0.9591722335 26.1004041680
|
||
3 1.5564126372 42.3521422604
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -191.432227664430258
|
||
@@ 7 2 -191.092996934253648
|
||
@@ 7 3 -190.495756530494788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3949 %
|
||
|
||
Double Excitation Contribution : 1.6051 %
|
||
|
||
||T1||/||T2|| : 7.8295
|
||
|
||
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 | | 0.990194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036742 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.031500 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.030679 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.048762 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.058981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.198388
|
||
|
||
Printed all double excitations greater than 0.025339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8637 %
|
||
|
||
Double Excitation Contribution : 1.1363 %
|
||
|
||
||T1||/||T2|| : 9.3277
|
||
|
||
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 | | 0.991739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.022208 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.028923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
Printed all double excitations greater than 0.021319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.3521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2266 %
|
||
|
||
Double Excitation Contribution : 2.7734 %
|
||
|
||
||T1||/||T2|| : 5.9209
|
||
|
||
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 | | 0.982740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 1 1 1 | 1 14 | 326 | -0.046393 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.048784 |
|
||
| 7 5 1 5 | 2 2 1 1 | 2 16 | 971 | -0.047098 |
|
||
| 8 5 2 5 | 1 1 1 1 | 5 15 | 955 | -0.034259 |
|
||
| 1 5 7 5 | 5 1 1 1 | 19 15 | 969 | -0.044534 |
|
||
| 7 5 2 6 | 1 2 1 1 | 3 14 | 1286 | -0.049237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.197207
|
||
|
||
Printed all double excitations greater than 0.033307
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6014226052 16.3655415827
|
||
2 0.9147466963 24.8915238089
|
||
3 1.5443585704 42.0241344168
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -191.450746562502701
|
||
@@ 7 2 -191.137422471367302
|
||
@@ 7 3 -190.507810597316933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1353 % / 0.3427 %
|
||
|
||
||T1||/||T2|| : 14.4297
|
||
|
||
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 | | 0.996835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.015824 |
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.020633 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.015337 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.024325 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.024986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199521
|
||
|
||
|
||
Printed all double excitations greater than 0.013827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1128 % / 0.2373 %
|
||
|
||
||T1||/||T2|| : 16.8725
|
||
|
||
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 | | 0.992797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.013085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.199650
|
||
|
||
|
||
Printed all double excitations greater than 0.011833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.0241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1267 % / 0.6085 %
|
||
|
||
||T1||/||T2|| : 11.6200
|
||
|
||
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 | | -0.987926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.025357 |
|
||
| 7 5 1 5 | 2 2 1 1 | 2 16 | (-) 971 | -0.024066 |
|
||
| 1 5 7 5 | 5 1 1 1 | 19 15 | (-) 969 | -0.022258 |
|
||
| 7 5 2 6 | 1 2 1 1 | 3 14 | (-) 1286 | -0.023723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199263
|
||
|
||
|
||
Printed all double excitations greater than 0.017148
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4814243876 13.1002239799
|
||
2 0.4850319465 13.1983906494
|
||
3 1.9600421312 53.3354595002
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -191.570744780075216
|
||
@@ 8 2 -191.567137221241040
|
||
@@ 8 3 -190.092127036491547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0216 %
|
||
|
||
Double Excitation Contribution : 0.9784 %
|
||
|
||
||T1||/||T2|| : 10.0601
|
||
|
||
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 | | 0.703535 |
|
||
| 3 6 | 1 1 | 8 | | 0.703541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.028903 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.026992 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.026992 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.028903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.199019
|
||
|
||
Printed all double excitations greater than 0.019783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0609 %
|
||
|
||
Double Excitation Contribution : 0.9391 %
|
||
|
||
||T1||/||T2|| : 10.2705
|
||
|
||
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 | | -0.703655 |
|
||
| 3 6 | 1 1 | 8 | | 0.703662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.028950 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.024548 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.024548 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.028950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
Printed all double excitations greater than 0.019382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 53.3355 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 | | 0.000740 |
|
||
| 2 7 | 2 1 | 11 | | -0.001262 |
|
||
| 3 6 | 1 1 | 8 | | -0.000739 |
|
||
| 3 6 | 2 1 | 9 | | 0.001263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.707135 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.707075 |
|
||
+=============================================================================+
|
||
|
||
|
||
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 0.4528068758 12.3215018700
|
||
2 0.4865658784 13.2401310595
|
||
3 1.9600425735 53.3354715347
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -191.599362291915838
|
||
@@ 8 2 -191.565603289344892
|
||
@@ 8 3 -190.092126594231814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0784 % / 0.2103 %
|
||
|
||
||T1||/||T2|| : 18.5857
|
||
|
||
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 | | 0.705858 |
|
||
| 3 6 | 1 1 | 8 | | 0.705858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013074 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.012127 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.012127 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.013074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9986
|
||
|
||
|
||
Printed all single excitations greater than 0.199711
|
||
|
||
|
||
Printed all double excitations greater than 0.010745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0821 % / 0.2309 %
|
||
|
||
||T1||/||T2|| : 17.8464
|
||
|
||
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 | | -0.705881 |
|
||
| 3 6 | 1 1 | 8 | | 0.705881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013281 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013569 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.013569 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9986
|
||
|
||
|
||
Printed all single excitations greater than 0.199687
|
||
|
||
|
||
Printed all double excitations greater than 0.011189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 53.3355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0004 %
|
||
|
||
Double Excitation Contribution (+/-): 99.9996 % / 0.0000 %
|
||
|
||
||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 | | 0.000697 |
|
||
| 2 7 | 2 1 | 11 | | -0.001190 |
|
||
| 3 6 | 1 1 | 8 | | -0.000697 |
|
||
| 3 6 | 2 1 | 9 | | 0.001190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.999998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000390
|
||
|
||
|
||
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 : -192.0521691677060119
|
||
Iter. 1: Coupled cluster CCSD energy : -192.0542444036584016
|
||
Iter. 2: Coupled cluster CCSD energy : -192.0578242861599563
|
||
Iter. 3: Coupled cluster CCSD energy : -192.0576222766403589
|
||
Iter. 4: Coupled cluster CCSD energy : -192.0575978445975238
|
||
Iter. 5: Coupled cluster CCSD energy : -192.0575889515006907
|
||
Iter. 6: Coupled cluster CCSD energy : -192.0575870953740036
|
||
Iter. 7: Coupled cluster CCSD energy : -192.0575871446106930
|
||
Iter. 8: Coupled cluster CCSD energy : -192.0575871188669055
|
||
Iter. 9: Coupled cluster CCSD energy : -192.0575871222454793
|
||
|
||
CCSD energy converged to within 0.10D-07 is -192.057587122245
|
||
Final 2-norm of the CC vector function: 1.79738809D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -191.7433983400
|
||
|
||
Total RSTAR energy: -192.0521691677
|
||
|
||
Total CCSD energy: -192.0575871222
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 1.0229623331 27.8362210774
|
||
2 1.1034026860 30.0251144279
|
||
3 1.1814484429 32.1488475040
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -191.034624789180299
|
||
@@ 1 2 -190.954184436212898
|
||
@@ 1 3 -190.876138679346951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2966 %
|
||
|
||
Double Excitation Contribution : 99.7034 %
|
||
|
||
||T1||/||T2|| : 0.0545
|
||
|
||
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 | | 0.013351 |
|
||
| 6 6 | 1 1 | 21 | | -0.036786 |
|
||
| 7 7 | 1 1 | 23 | | -0.036786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.402385 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.402385 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.796819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.010893
|
||
|
||
Printed all double excitations greater than 0.199703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.6470 %
|
||
|
||
Double Excitation Contribution : 73.3530 %
|
||
|
||
||T1||/||T2|| : 0.6027
|
||
|
||
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 | | 0.364682 |
|
||
| 7 7 | 1 1 | 23 | | -0.364682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.594611 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.594611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.103242
|
||
|
||
Printed all double excitations greater than 0.171293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.2694 %
|
||
|
||
Double Excitation Contribution : 53.7306 %
|
||
|
||
||T1||/||T2|| : 0.9280
|
||
|
||
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 | | -0.480747 |
|
||
| 7 7 | 1 1 | 23 | | 0.480753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.441522 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.441582 |
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.164413 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.164405 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.168460 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.168507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.136043
|
||
|
||
Printed all double excitations greater than 0.146602
|
||
|
||
--------------------------
|
||
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 1.0437593457 28.4021365782
|
||
2 1.0540651983 28.6825730946
|
||
3 1.0922792184 29.7224294774
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -191.013827776559737
|
||
@@ 1 2 -191.003521923896869
|
||
@@ 1 3 -190.965307903811663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 98.1818 %
|
||
|
||
||T1||/||T2|| : 0.1360
|
||
|
||
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 | | -0.095235 |
|
||
| 7 7 | 1 1 | 23 | | 0.095235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.985269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.026944
|
||
|
||
|
||
Printed all double excitations greater than 0.198177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1088 %
|
||
|
||
Double Excitation Contribution (+/-): 4.7527 % / 0.1385 %
|
||
|
||
||T1||/||T2|| : 4.4096
|
||
|
||
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 | | 0.676400 |
|
||
| 7 7 | 1 1 | 23 | | 0.676400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.216091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.195047
|
||
|
||
|
||
Printed all double excitations greater than 0.044232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.7270 %
|
||
|
||
Double Excitation Contribution (+/-): 64.1193 % / 0.1538 %
|
||
|
||
||T1||/||T2|| : 0.7456
|
||
|
||
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 | | 0.413776 |
|
||
| 7 7 | 1 1 | 23 | | 0.413776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.797515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.119544
|
||
|
||
|
||
Printed all double excitations greater than 0.160341
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4688513939 12.7580954168
|
||
2 1.2201619232 33.2022948910
|
||
3 1.2646292691 34.4123129239
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -191.588735728344489
|
||
@@ 2 2 -190.837425199028502
|
||
@@ 2 3 -190.792957853173590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6893 %
|
||
|
||
Double Excitation Contribution : 2.3107 %
|
||
|
||
||T1||/||T2|| : 6.5021
|
||
|
||
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 | | 0.987606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.071970 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.054838 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.046027 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.049754 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.039142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.197676
|
||
|
||
Printed all double excitations greater than 0.030402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0585 %
|
||
|
||
Double Excitation Contribution : 99.9415 %
|
||
|
||
||T1||/||T2|| : 0.0242
|
||
|
||
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 | | 0.022839 |
|
||
| 5 6 | 2 1 | 14 | | -0.005925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.700836 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.678530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.004839
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0004
|
||
|
||
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 | 0.492213 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.492222 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.492222 |
|
||
| 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | -0.492219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4366030219 11.8805725775
|
||
2 1.1944916020 32.5037699170
|
||
3 1.2139636851 33.0336322525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -191.620984100297420
|
||
@@ 2 2 -190.863095520268985
|
||
@@ 2 3 -190.843623437135278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1677 % / 0.4735 %
|
||
|
||
||T1||/||T2|| : 12.4483
|
||
|
||
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 | | 0.994872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.031157 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.022205 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028194 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.020276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.016015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0132 %
|
||
|
||
Double Excitation Contribution (+/-): 24.3864 % / 75.6004 %
|
||
|
||
||T1||/||T2|| : 0.0115
|
||
|
||
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 | | -0.008268 |
|
||
| 1 2 | 2 1 | 6 | | -0.002342 |
|
||
| 2 1 | 1 2 | 3 | | 0.004222 |
|
||
| 5 6 | 2 1 | 14 | | -0.005417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.608321 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.489372 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.597503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.002297
|
||
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0445 %
|
||
|
||
Double Excitation Contribution (+/-): 34.2822 % / 65.6733 %
|
||
|
||
||T1||/||T2|| : 0.0211
|
||
|
||
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 | | -0.019681 |
|
||
| 5 6 | 2 1 | 14 | | 0.007234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.577621 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.572725 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.555848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.004217
|
||
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4688513959 12.7580954699
|
||
2 1.2201620018 33.2022970289
|
||
3 1.2646292777 34.4123131595
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -191.588735726393452
|
||
@@ 3 2 -190.837425120463251
|
||
@@ 3 3 -190.792957844515144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6893 %
|
||
|
||
Double Excitation Contribution : 2.3107 %
|
||
|
||
||T1||/||T2|| : 6.5020
|
||
|
||
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 | | 0.987606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.046031 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.054838 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.071969 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.039142 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.049754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.197676
|
||
|
||
Printed all double excitations greater than 0.030402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0585 %
|
||
|
||
Double Excitation Contribution : 99.9415 %
|
||
|
||
||T1||/||T2|| : 0.0242
|
||
|
||
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 | | 0.022840 |
|
||
| 5 7 | 2 1 | 15 | | -0.005917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.700842 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.678525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.004838
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0004
|
||
|
||
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 | 0.492218 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.492209 |
|
||
| 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.492218 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.492214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4366030540 11.8805734503
|
||
2 1.1944915893 32.5037695726
|
||
3 1.2139637047 33.0336327853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -191.620984068219599
|
||
@@ 3 2 -190.863095532923154
|
||
@@ 3 3 -190.843623417556131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1677 % / 0.4735 %
|
||
|
||
||T1||/||T2|| : 12.4483
|
||
|
||
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 | | 0.994872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028194 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.031157 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.022205 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.020276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.016015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0132 %
|
||
|
||
Double Excitation Contribution (+/-): 24.3864 % / 75.6004 %
|
||
|
||
||T1||/||T2|| : 0.0115
|
||
|
||
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 | | 0.008273 |
|
||
| 1 3 | 2 1 | 7 | | 0.002342 |
|
||
| 3 1 | 1 2 | 3 | | -0.004222 |
|
||
| 5 7 | 2 1 | 15 | | 0.005417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.608326 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.489372 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.597498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.002298
|
||
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0445 %
|
||
|
||
Double Excitation Contribution (+/-): 34.2820 % / 65.6736 %
|
||
|
||
||T1||/||T2|| : 0.0211
|
||
|
||
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 | | -0.019681 |
|
||
| 5 7 | 2 1 | 15 | | 0.007234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.572714 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.577619 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.555860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.004217
|
||
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.1034027570 30.0251163591
|
||
2 1.1223554630 30.5408457241
|
||
3 1.1773248410 32.0366385894
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -190.954184365244629
|
||
@@ 4 2 -190.935231659235029
|
||
@@ 4 3 -190.880262281208587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5243 %
|
||
|
||
Double Excitation Contribution : 84.4757 %
|
||
|
||
||T1||/||T2|| : 0.4287
|
||
|
||
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 | | -0.278353 |
|
||
| 7 6 | 1 1 | 8 | | -0.278353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.464728 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.442981 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.464728 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.442981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.078802
|
||
|
||
Printed all double excitations greater than 0.183821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.5052 %
|
||
|
||
Double Excitation Contribution : 68.4948 %
|
||
|
||
||T1||/||T2|| : 0.6782
|
||
|
||
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 | | 0.396407 |
|
||
| 7 6 | 1 1 | 8 | | -0.396407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.410758 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.410758 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.410758 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.410758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.112259
|
||
|
||
Printed all double excitations greater than 0.165523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.5720 %
|
||
|
||
Double Excitation Contribution : 42.4280 %
|
||
|
||
||T1||/||T2|| : 1.1649
|
||
|
||
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 | | -0.536092 |
|
||
| 7 6 | 1 1 | 8 | | 0.536092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.321435 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.321435 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.321435 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.321435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.151752
|
||
|
||
Printed all double excitations greater than 0.130273
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.0437593642 28.4021370813
|
||
2 1.0890207344 29.6337616153
|
||
3 1.0978336269 29.8735726201
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -191.013827758070647
|
||
@@ 4 2 -190.968566387886000
|
||
@@ 4 3 -190.959753495347996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8150 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 98.1817 %
|
||
|
||
||T1||/||T2|| : 0.1360
|
||
|
||
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 | | -0.095238 |
|
||
| 7 6 | 1 1 | 8 | | -0.095238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.476153 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.509115 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.476153 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.509115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.026944
|
||
|
||
|
||
Printed all double excitations greater than 0.198177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.0015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0132 % / 89.9853 %
|
||
|
||
||T1||/||T2|| : 0.3334
|
||
|
||
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 | | -0.223594 |
|
||
| 7 6 | 1 1 | 8 | | 0.223594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.475999 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.460766 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475999 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.460766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.063250
|
||
|
||
|
||
Printed all double excitations greater than 0.189735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.3938 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1444 % / 23.4618 %
|
||
|
||
||T1||/||T2|| : 1.7989
|
||
|
||
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 | | 0.616808 |
|
||
| 7 6 | 1 1 | 8 | | 0.616808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.227919 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.253051 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.227919 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.253051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.174807
|
||
|
||
|
||
Printed all double excitations greater than 0.097172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4795365029 13.0488520238
|
||
2 0.5435513996 14.7907859730
|
||
3 1.4834763197 40.3674441011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -191.578050619320663
|
||
@@ 5 2 -191.514035722624214
|
||
@@ 5 3 -190.574110802567759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6557 %
|
||
|
||
Double Excitation Contribution : 1.3443 %
|
||
|
||
||T1||/||T2|| : 8.5666
|
||
|
||
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 | | 0.702229 |
|
||
| 3 7 | 1 1 | 24 | | -0.702230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.049323 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.049323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.198651
|
||
|
||
Printed all double excitations greater than 0.023189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5593 %
|
||
|
||
Double Excitation Contribution : 1.4407 %
|
||
|
||
||T1||/||T2|| : 8.2711
|
||
|
||
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 | | 0.700924 |
|
||
| 3 7 | 1 1 | 24 | | 0.700924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.030780 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.048080 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.030780 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.048080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.198554
|
||
|
||
Printed all double excitations greater than 0.024006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.3674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3942 %
|
||
|
||
Double Excitation Contribution : 99.6058 %
|
||
|
||
||T1||/||T2|| : 0.0629
|
||
|
||
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 | | -0.056591 |
|
||
| 1 5 | 2 1 | 18 | | -0.020468 |
|
||
| 5 1 | 1 2 | 7 | | 0.017271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | 0.573095 |
|
||
| 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.398050 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | 0.572084 |
|
||
| 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | 0.397378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.012557
|
||
|
||
Printed all double excitations greater than 0.199605
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4106868398 11.1753573873
|
||
2 0.4512658518 12.2795684751
|
||
3 1.2586222595 34.2488538795
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -191.646900282462724
|
||
@@ 5 2 -191.606321270409381
|
||
@@ 5 3 -190.798964862708488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0851 % / 0.2117 %
|
||
|
||
||T1||/||T2|| : 18.3298
|
||
|
||
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 | | 0.704477 |
|
||
| 3 7 | 1 1 | 24 | | 0.704477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.012331 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012839 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012839 |
|
||
| 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.012331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199703
|
||
|
||
|
||
Printed all double excitations greater than 0.010895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0682 % / 0.2685 %
|
||
|
||
||T1||/||T2|| : 17.2036
|
||
|
||
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 | | -0.705680 |
|
||
| 3 7 | 1 1 | 24 | | 0.705680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.016920 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.012942 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.016920 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199663
|
||
|
||
|
||
Printed all double excitations greater than 0.011606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9821 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0459 % / 98.9720 %
|
||
|
||
||T1||/||T2|| : 0.0996
|
||
|
||
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 | | 0.096823 |
|
||
| 5 1 | 1 2 | 7 | | -0.020180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.697358 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.697341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.019820
|
||
|
||
|
||
Printed all double excitations greater than 0.199015
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6155698153 16.7505067532
|
||
2 0.9554750608 25.9997989828
|
||
3 1.0814823942 29.4286329459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -191.442017306909833
|
||
@@ 6 2 -191.102112061433587
|
||
@@ 6 3 -190.976104728008949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3880 %
|
||
|
||
Double Excitation Contribution : 2.6120 %
|
||
|
||
||T1||/||T2|| : 6.1062
|
||
|
||
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 | | 0.985227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.073880 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.057788 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.033990 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070401 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.049817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.197371
|
||
|
||
Printed all double excitations greater than 0.032323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8256 %
|
||
|
||
Double Excitation Contribution : 3.1744 %
|
||
|
||
||T1||/||T2|| : 5.5229
|
||
|
||
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 | | 0.981959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.110913 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | 0.061319 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.048378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.196800
|
||
|
||
Printed all double excitations greater than 0.035634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3680 %
|
||
|
||
Double Excitation Contribution : 98.6320 %
|
||
|
||
||T1||/||T2|| : 0.1178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.049792 |
|
||
| 1 6 | 2 1 | 15 | | -0.104826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.718993 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.645802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.023392
|
||
|
||
Printed all double excitations greater than 0.198627
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5980942045 16.2749711931
|
||
2 0.9123604036 24.8265894813
|
||
3 1.0510033656 28.5992563873
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -191.459492917721377
|
||
@@ 6 2 -191.145226718609592
|
||
@@ 6 3 -191.006583756644432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1523 % / 0.5248 %
|
||
|
||
||T1||/||T2|| : 12.1118
|
||
|
||
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 | | 0.995813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.025489 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.031703 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.018738 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.027031 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017723 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.025933 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.023715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1286 % / 0.4153 %
|
||
|
||
||T1||/||T2|| : 13.5223
|
||
|
||
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 | | 0.991903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | 0.028340 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.016319 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.015259 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.015073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.014750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2879 %
|
||
|
||
Double Excitation Contribution (+/-): 13.9701 % / 85.7421 %
|
||
|
||
||T1||/||T2|| : 0.0537
|
||
|
||
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 | | 0.047062 |
|
||
| 2 5 | 1 1 | 12 | | 0.022313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | 0.560094 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.370019 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | 0.715937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.010731
|
||
|
||
|
||
Printed all double excitations greater than 0.199712
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6155698154 16.7505067542
|
||
2 0.9554750608 25.9997989828
|
||
3 1.0814823941 29.4286329414
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -191.442017306870270
|
||
@@ 7 2 -191.102112061433701
|
||
@@ 7 3 -190.976104728174562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3880 %
|
||
|
||
Double Excitation Contribution : 2.6120 %
|
||
|
||
||T1||/||T2|| : 6.1062
|
||
|
||
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 | | 0.985227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.073880 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.057788 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.033990 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.049817 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.197371
|
||
|
||
Printed all double excitations greater than 0.032323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8256 %
|
||
|
||
Double Excitation Contribution : 3.1744 %
|
||
|
||
||T1||/||T2|| : 5.5229
|
||
|
||
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 | | 0.981959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.110913 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | 0.061320 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.048378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.196800
|
||
|
||
Printed all double excitations greater than 0.035634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3680 %
|
||
|
||
Double Excitation Contribution : 98.6320 %
|
||
|
||
||T1||/||T2|| : 0.1178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.049792 |
|
||
| 1 7 | 2 1 | 16 | | -0.104826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.718979 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.645815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.023392
|
||
|
||
Printed all double excitations greater than 0.198627
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5980942068 16.2749712544
|
||
2 0.9123604035 24.8265894763
|
||
3 1.0510033663 28.5992564063
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -191.459492915466370
|
||
@@ 7 2 -191.145226718794845
|
||
@@ 7 3 -191.006583755947162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1523 % / 0.5248 %
|
||
|
||
||T1||/||T2|| : 12.1118
|
||
|
||
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 | | 0.995813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.025489 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.023715 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.031703 |
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017723 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.018738 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.025933 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.027031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1286 % / 0.4153 %
|
||
|
||
||T1||/||T2|| : 13.5223
|
||
|
||
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 | | 0.991903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.015259 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | 0.028339 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.016319 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.015074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.014750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2879 %
|
||
|
||
Double Excitation Contribution (+/-): 13.9701 % / 85.7421 %
|
||
|
||
||T1||/||T2|| : 0.0537
|
||
|
||
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 | | 0.047062 |
|
||
| 3 5 | 1 1 | 12 | | 0.022313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | 0.560144 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.370019 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | 0.715887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.010731
|
||
|
||
|
||
Printed all double excitations greater than 0.199712
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4795365027 13.0488520177
|
||
2 0.4829405766 13.1414815812
|
||
3 1.2539876266 34.1227391013
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -191.578050619543774
|
||
@@ 8 2 -191.574646545618720
|
||
@@ 8 3 -190.803599495670056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6557 %
|
||
|
||
Double Excitation Contribution : 1.3443 %
|
||
|
||
||T1||/||T2|| : 8.5666
|
||
|
||
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 | | 0.702229 |
|
||
| 3 6 | 1 1 | 8 | | 0.702230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037191 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.031094 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.031094 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.037191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.198651
|
||
|
||
Printed all double excitations greater than 0.023189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7319 %
|
||
|
||
Double Excitation Contribution : 1.2681 %
|
||
|
||
||T1||/||T2|| : 8.8238
|
||
|
||
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 | | -0.702482 |
|
||
| 3 6 | 1 1 | 8 | | 0.702482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.037125 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027774 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.027774 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.037125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
Printed all single excitations greater than 0.198728
|
||
|
||
Printed all double excitations greater than 0.022522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0007 %
|
||
|
||
Double Excitation Contribution : 99.9993 %
|
||
|
||
||T1||/||T2|| : 0.0026
|
||
|
||
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 | | 0.001466 |
|
||
| 2 7 | 2 1 | 11 | | -0.001068 |
|
||
| 3 6 | 1 1 | 8 | | -0.001466 |
|
||
| 3 6 | 2 1 | 9 | | 0.001068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704153 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
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 0.4512658520 12.2795684794
|
||
2 0.4847841019 13.1916464561
|
||
3 1.2193895414 33.1812773123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -191.606321270254369
|
||
@@ 8 2 -191.572803020329104
|
||
@@ 8 3 -190.838197580857667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0682 % / 0.2685 %
|
||
|
||
||T1||/||T2|| : 17.2036
|
||
|
||
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 | | 0.705680 |
|
||
| 3 6 | 1 1 | 8 | | 0.705680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015584 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014277 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014277 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199663
|
||
|
||
|
||
Printed all double excitations greater than 0.011606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0721 % / 0.2991 %
|
||
|
||
||T1||/||T2|| : 16.3822
|
||
|
||
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 | | -0.705666 |
|
||
| 3 6 | 1 1 | 8 | | 0.705666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015591 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.015862 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.015862 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9985
|
||
|
||
|
||
Printed all single excitations greater than 0.199628
|
||
|
||
|
||
Printed all double excitations greater than 0.012186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0022 %
|
||
|
||
Double Excitation Contribution (+/-): 99.2292 % / 0.7686 %
|
||
|
||
||T1||/||T2|| : 0.0047
|
||
|
||
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 | | 0.003065 |
|
||
| 2 7 | 2 1 | 11 | | -0.001177 |
|
||
| 3 6 | 1 1 | 8 | | -0.003065 |
|
||
| 3 6 | 2 1 | 9 | | 0.001177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.991760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.000930
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
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 : -192.0575871222454793
|
||
Iter. 1: Coupled cluster CC3 energy : -192.0608225858390199
|
||
Iter. 2: Coupled cluster CC3 energy : -192.0607660688783653
|
||
Iter. 3: Coupled cluster CC3 energy : -192.0608440740808760
|
||
Iter. 4: Coupled cluster CC3 energy : -192.0608482872678167
|
||
Iter. 5: Coupled cluster CC3 energy : -192.0608470337000995
|
||
Iter. 6: Coupled cluster CC3 energy : -192.0608471783049254
|
||
Iter. 7: Coupled cluster CC3 energy : -192.0608471411645155
|
||
Iter. 8: Coupled cluster CC3 energy : -192.0608471434443345
|
||
|
||
CC3 energy converged to within 0.10D-07 is -192.060847143444
|
||
Final 2-norm of the CC vector function: 2.70179227D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -191.7433983400
|
||
|
||
Total RSTAR energy: -192.0575871222
|
||
|
||
Total CC3 energy: -192.0608471434
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 1.181448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9219184876 25.0866781774
|
||
2 1.0119364271 27.5361909126
|
||
3 1.0180047168 27.7013174757
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -191.138928655806950
|
||
@@ 1 2 -191.048910716392584
|
||
@@ 1 3 -191.042842426668727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1241 %
|
||
|
||
Double Excitation Contribution : 99.8759 %
|
||
|
||
||T1||/||T2|| : 0.0352
|
||
|
||
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 | | 0.009378 |
|
||
| 6 6 | 1 1 | 21 | | -0.023548 |
|
||
| 7 7 | 1 1 | 23 | | -0.023548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.382514 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.382514 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.822959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.007045
|
||
|
||
Printed all double excitations greater than 0.199876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1083 %
|
||
|
||
Double Excitation Contribution : 96.8917 %
|
||
|
||
||T1||/||T2|| : 0.1791
|
||
|
||
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 | | 0.124505 |
|
||
| 7 7 | 1 1 | 23 | | -0.124506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.447124 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.447145 |
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.489230 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.489231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.035261
|
||
|
||
Printed all double excitations greater than 0.196867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5710 %
|
||
|
||
Double Excitation Contribution : 94.4290 %
|
||
|
||
||T1||/||T2|| : 0.2429
|
||
|
||
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 | | 0.166688 |
|
||
| 7 7 | 1 1 | 23 | | -0.166687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.439001 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.439027 |
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.481630 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.481629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.047206
|
||
|
||
Printed all double excitations greater than 0.194349
|
||
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= 1.018005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.925347 25.179979
|
||
2 1.016483 27.659900
|
||
3 1.023679 27.855709
|
||
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= 1.023679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.925239 25.177032
|
||
2 1.016353 27.656380
|
||
3 1.023475 27.850183
|
||
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= 1.023475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.925243 25.177138
|
||
2 1.016358 27.656506
|
||
3 1.023482 27.850373
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -191.037364724612047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1284 %
|
||
|
||
Double Excitation Contribution : 99.8716 %
|
||
|
||
||T1||/||T2|| : 0.0359
|
||
|
||
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 | | 0.009449 |
|
||
| 6 6 | 1 1 | 21 | | -0.023983 |
|
||
| 7 7 | 1 1 | 23 | | -0.023983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.383372 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.383371 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.821948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.007167
|
||
|
||
Printed all double excitations greater than 0.199872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5372 %
|
||
|
||
Double Excitation Contribution : 94.4628 %
|
||
|
||
||T1||/||T2|| : 0.2421
|
||
|
||
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 | | 0.166180 |
|
||
| 7 7 | 1 1 | 23 | | -0.166180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.299408 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.299419 |
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.595650 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.595651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.047062
|
||
|
||
Printed all double excitations greater than 0.194384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3335 %
|
||
|
||
Double Excitation Contribution : 96.6665 %
|
||
|
||
||T1||/||T2|| : 0.1857
|
||
|
||
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 | | 0.128940 |
|
||
| 7 7 | 1 1 | 23 | | -0.128940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.554119 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.554130 |
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.331056 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.331054 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | 0.224289 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.224294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.036515
|
||
|
||
Printed all double excitations greater than 0.196638
|
||
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= 1.016358
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.925379 25.180833
|
||
2 1.016524 27.661029
|
||
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= 1.016524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.925375 25.180747
|
||
2 1.016520 27.660929
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -191.044326674786561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1284 %
|
||
|
||
Double Excitation Contribution : 99.8716 %
|
||
|
||
||T1||/||T2|| : 0.0359
|
||
|
||
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 | | 0.009449 |
|
||
| 6 6 | 1 1 | 21 | | -0.023982 |
|
||
| 7 7 | 1 1 | 23 | | -0.023983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.383372 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.383371 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.821948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.007167
|
||
|
||
Printed all double excitations greater than 0.199872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6162 %
|
||
|
||
Double Excitation Contribution : 94.3838 %
|
||
|
||
||T1||/||T2|| : 0.2439
|
||
|
||
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 | | 0.167363 |
|
||
| 7 7 | 1 1 | 23 | | -0.167361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.294315 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.294278 |
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.598279 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.598273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.047397
|
||
|
||
Printed all double excitations greater than 0.194303
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.925375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.927167 25.229500
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.927167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.927134 25.228611
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -191.133712708576809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1307 %
|
||
|
||
Double Excitation Contribution : 99.8693 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.009472 |
|
||
| 6 6 | 1 1 | 21 | | -0.024205 |
|
||
| 7 7 | 1 1 | 23 | | -0.024205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | 0.383823 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.383823 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | 0.821410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.007229
|
||
|
||
Printed all double excitations greater than 0.199869
|
||
|
||
--------------------------
|
||
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= 1.092279
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9408944057 25.6030391734
|
||
2 0.9703087080 26.4034430569
|
||
3 1.0058555089 27.3707207135
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -191.119952737784956
|
||
@@ 1 2 -191.090538435400532
|
||
@@ 1 3 -191.054991634502358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 99.6351 %
|
||
|
||
||T1||/||T2|| : 0.0603
|
||
|
||
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 | | -0.042505 |
|
||
| 7 7 | 1 1 | 23 | | 0.042505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.993645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.012044
|
||
|
||
|
||
Printed all double excitations greater than 0.199637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0946 %
|
||
|
||
Double Excitation Contribution (+/-): 90.7349 % / 0.1706 %
|
||
|
||
||T1||/||T2|| : 0.3163
|
||
|
||
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 | | -0.209928 |
|
||
| 7 7 | 1 1 | 23 | | -0.209928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.950663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.060314
|
||
|
||
|
||
Printed all double excitations greater than 0.190689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1969 % / 87.5926 %
|
||
|
||
||T1||/||T2|| : 0.3729
|
||
|
||
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 | | -0.246518 |
|
||
| 7 7 | 1 1 | 23 | | 0.246518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.933066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.069887
|
||
|
||
|
||
Printed all double excitations greater than 0.187392
|
||
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= 1.005856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.942700 25.652163
|
||
2 0.972385 26.459943
|
||
3 1.007772 27.422882
|
||
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= 1.007772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.942660 25.651097
|
||
2 0.972343 26.458794
|
||
3 1.007734 27.421835
|
||
|
||
Converged root to diff. 0.000038 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -191.053113202500668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 99.6311 %
|
||
|
||
||T1||/||T2|| : 0.0607
|
||
|
||
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 | | -0.042740 |
|
||
| 7 7 | 1 1 | 23 | | 0.042740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.993599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.012110
|
||
|
||
|
||
Printed all double excitations greater than 0.199633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4324 %
|
||
|
||
Double Excitation Contribution (+/-): 90.3966 % / 0.1710 %
|
||
|
||
||T1||/||T2|| : 0.3227
|
||
|
||
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 | | -0.213778 |
|
||
| 7 7 | 1 1 | 23 | | -0.213778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.948875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.061425
|
||
|
||
|
||
Printed all double excitations greater than 0.190334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.5115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1975 % / 87.2911 %
|
||
|
||
||T1||/||T2|| : 0.3782
|
||
|
||
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 | | -0.249539 |
|
||
| 7 7 | 1 1 | 23 | | 0.249539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.931443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.070743
|
||
|
||
|
||
Printed all double excitations greater than 0.187071
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.972343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.943378 25.670628
|
||
2 0.973164 26.481147
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.973164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.943362 25.670179
|
||
2 0.973147 26.480663
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -191.087700641029130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 99.6308 %
|
||
|
||
||T1||/||T2|| : 0.0607
|
||
|
||
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 | | -0.042759 |
|
||
| 7 7 | 1 1 | 23 | | 0.042759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.993591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.012115
|
||
|
||
|
||
Printed all double excitations greater than 0.199633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5647 %
|
||
|
||
Double Excitation Contribution (+/-): 90.2641 % / 0.1712 %
|
||
|
||
||T1||/||T2|| : 0.3252
|
||
|
||
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 | | -0.215265 |
|
||
| 7 7 | 1 1 | 23 | | -0.215265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.948174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.061854
|
||
|
||
|
||
Printed all double excitations greater than 0.190195
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.943362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.943956 25.686357
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.943956
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.943945 25.686037
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -191.116902625811349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3675 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 99.6302 %
|
||
|
||
||T1||/||T2|| : 0.0607
|
||
|
||
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 | | -0.042794 |
|
||
| 7 7 | 1 1 | 23 | | 0.042794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | 0.993580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.012125
|
||
|
||
|
||
Printed all double excitations greater than 0.199632
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.264629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4725770129 12.8594746656
|
||
2 1.0986739335 29.8964385268
|
||
3 1.1437253789 31.1223507149
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -191.588270130590672
|
||
@@ 2 2 -190.962173209914397
|
||
@@ 2 3 -190.917121764581765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2693 %
|
||
|
||
Double Excitation Contribution : 2.7307 %
|
||
|
||
||T1||/||T2|| : 5.9683
|
||
|
||
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 | | 0.985451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076980 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059420 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049979 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.059629 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.048209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.197250
|
||
|
||
Printed all double excitations greater than 0.033049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0488 %
|
||
|
||
Double Excitation Contribution : 99.9512 %
|
||
|
||
||T1||/||T2|| : 0.0221
|
||
|
||
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 | | 0.020885 |
|
||
| 5 6 | 2 1 | 14 | | -0.005652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.654871 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.727958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.004420
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0003
|
||
|
||
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 | 0.493144 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.493144 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.493144 |
|
||
| 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | -0.493144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
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= 1.143725
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472426 12.855378
|
||
2 1.102075 29.988974
|
||
3 1.146958 31.210306
|
||
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= 1.146958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472431 12.855506
|
||
2 1.101992 29.986715
|
||
3 1.146874 31.208030
|
||
|
||
Converged root to diff. 0.000084 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -190.913973118701279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2837 %
|
||
|
||
Double Excitation Contribution : 2.7163 %
|
||
|
||
||T1||/||T2|| : 5.9846
|
||
|
||
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 | | 0.985525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076847 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059282 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049851 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.059265 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.047855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.197265
|
||
|
||
Printed all double excitations greater than 0.032962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0495 %
|
||
|
||
Double Excitation Contribution : 99.9505 %
|
||
|
||
||T1||/||T2|| : 0.0222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.021031 |
|
||
| 5 6 | 2 1 | 14 | | -0.005652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.656610 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.726211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.004449
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0003
|
||
|
||
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 | 0.493122 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.493122 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.493122 |
|
||
| 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | -0.493122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
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= 1.101992
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472380 12.854100
|
||
2 1.103190 30.019332
|
||
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= 1.103190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472381 12.854146
|
||
2 1.103160 30.018515
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -190.957686998491454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2884 %
|
||
|
||
Double Excitation Contribution : 2.7116 %
|
||
|
||
||T1||/||T2|| : 5.9899
|
||
|
||
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 | | 0.985549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076809 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059239 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049811 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.059143 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.047747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.197270
|
||
|
||
Printed all double excitations greater than 0.032934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0497 %
|
||
|
||
Double Excitation Contribution : 99.9503 %
|
||
|
||
||T1||/||T2|| : 0.0223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.021075 |
|
||
| 5 6 | 2 1 | 14 | | -0.005646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.657184 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.725641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.004457
|
||
|
||
Printed all double excitations greater than 0.199950
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.472381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471775 12.837649
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471774 12.837633
|
||
|
||
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 -191.589072782711526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3476 %
|
||
|
||
Double Excitation Contribution : 2.6524 %
|
||
|
||
||T1||/||T2|| : 6.0582
|
||
|
||
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 | | 0.985852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.076211 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058661 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049269 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.057690 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.046309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.197330
|
||
|
||
Printed all double excitations greater than 0.032572
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.213964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4408400238 11.9958672633
|
||
2 1.0774063145 29.3177171728
|
||
3 1.0890055044 29.6333471858
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -191.620007119624120
|
||
@@ 2 2 -190.983440828992599
|
||
@@ 2 3 -190.971841639087216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1979 % / 0.5558 %
|
||
|
||
||T1||/||T2|| : 11.4753
|
||
|
||
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 | | 0.994265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.033489 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024192 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030470 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.019108 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.018607 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.024711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0084 %
|
||
|
||
Double Excitation Contribution (+/-): 38.2505 % / 61.7411 %
|
||
|
||
||T1||/||T2|| : 0.0092
|
||
|
||
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 | | -0.007504 |
|
||
| 2 1 | 1 2 | 3 | | 0.002844 |
|
||
| 5 6 | 1 1 | 13 | | 0.002329 |
|
||
| 5 6 | 2 1 | 14 | | -0.002848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.561692 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.614467 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.510033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.001833
|
||
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0550 %
|
||
|
||
Double Excitation Contribution (+/-): 25.9961 % / 73.9489 %
|
||
|
||
||T1||/||T2|| : 0.0235
|
||
|
||
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 | | -0.022280 |
|
||
| 5 6 | 2 1 | 14 | | 0.006813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.504738 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.539314 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.648329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.004692
|
||
|
||
|
||
Printed all double excitations greater than 0.199945
|
||
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= 1.089006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440674 11.991342
|
||
2 1.080690 29.407065
|
||
3 1.092538 29.729461
|
||
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= 1.092538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440680 11.991525
|
||
2 1.080600 29.404625
|
||
3 1.092441 29.726835
|
||
|
||
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -190.968406012973730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1968 % / 0.5529 %
|
||
|
||
||T1||/||T2|| : 11.5058
|
||
|
||
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 | | 0.994285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.033420 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024127 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030402 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.018982 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.018454 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.024544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0085 %
|
||
|
||
Double Excitation Contribution (+/-): 37.3575 % / 62.6340 %
|
||
|
||
||T1||/||T2|| : 0.0092
|
||
|
||
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 | | -0.007532 |
|
||
| 2 1 | 1 2 | 3 | | 0.002859 |
|
||
| 5 6 | 1 1 | 13 | | 0.002292 |
|
||
| 5 6 | 2 1 | 14 | | -0.002971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.564084 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.607214 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.517385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.001846
|
||
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0544 %
|
||
|
||
Double Excitation Contribution (+/-): 26.6858 % / 73.2599 %
|
||
|
||
||T1||/||T2|| : 0.0233
|
||
|
||
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 | | -0.022144 |
|
||
| 5 6 | 2 1 | 14 | | 0.006803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.511349 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.541561 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.642229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.004664
|
||
|
||
|
||
Printed all double excitations greater than 0.199946
|
||
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= 1.080600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440658 11.990907
|
||
2 1.080902 29.412853
|
||
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= 1.080902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440658 11.990922
|
||
2 1.080895 29.412645
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -190.979952290214726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1968 % / 0.5529 %
|
||
|
||
||T1||/||T2|| : 11.5058
|
||
|
||
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 | | 0.994285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.033420 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024127 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030402 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.018983 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.018453 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.024544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0085 %
|
||
|
||
Double Excitation Contribution (+/-): 37.3575 % / 62.6340 %
|
||
|
||
||T1||/||T2|| : 0.0092
|
||
|
||
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 | | -0.007532 |
|
||
| 2 1 | 1 2 | 3 | | 0.002859 |
|
||
| 5 6 | 1 1 | 13 | | 0.002290 |
|
||
| 5 6 | 2 1 | 14 | | -0.002971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.564084 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.607214 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.517385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.001846
|
||
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.440658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439990 11.972729
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.439990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439989 11.972704
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -191.620858358848352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1922 % / 0.5410 %
|
||
|
||
||T1||/||T2|| : 11.6355
|
||
|
||
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 | | 0.994372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.033123 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.023847 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030112 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.018481 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.017837 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.023851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.199265
|
||
|
||
|
||
Printed all double excitations greater than 0.017126
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.264629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4725770120 12.8594746418
|
||
2 1.0986739384 29.8964386597
|
||
3 1.1437253786 31.1223507089
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -191.588270131465521
|
||
@@ 3 2 -190.962173205027909
|
||
@@ 3 3 -190.917121764803085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2693 %
|
||
|
||
Double Excitation Contribution : 2.7307 %
|
||
|
||
||T1||/||T2|| : 5.9683
|
||
|
||
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 | | 0.985451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049979 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059420 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076980 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.048209 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.059629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.197250
|
||
|
||
Printed all double excitations greater than 0.033049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0488 %
|
||
|
||
Double Excitation Contribution : 99.9512 %
|
||
|
||
||T1||/||T2|| : 0.0221
|
||
|
||
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 | | 0.020885 |
|
||
| 5 7 | 2 1 | 15 | | -0.005652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.654871 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.727958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.004420
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0003
|
||
|
||
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 | 0.493144 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.493145 |
|
||
| 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.493145 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.493144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
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
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.143725
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472426 12.855378
|
||
2 1.102075 29.988974
|
||
3 1.146958 31.210306
|
||
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= 1.146958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472431 12.855506
|
||
2 1.101992 29.986715
|
||
3 1.146874 31.208030
|
||
|
||
Converged root to diff. 0.000084 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -190.913973118711283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2837 %
|
||
|
||
Double Excitation Contribution : 2.7163 %
|
||
|
||
||T1||/||T2|| : 5.9846
|
||
|
||
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 | | 0.985525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049851 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059282 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076847 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.047855 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.059265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.197265
|
||
|
||
Printed all double excitations greater than 0.032962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0495 %
|
||
|
||
Double Excitation Contribution : 99.9505 %
|
||
|
||
||T1||/||T2|| : 0.0222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.021031 |
|
||
| 5 7 | 2 1 | 15 | | -0.005652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.656610 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.726211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.004449
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0003
|
||
|
||
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 | 0.493122 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.493122 |
|
||
| 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | 0.493122 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.493122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
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= 1.101992
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472380 12.854100
|
||
2 1.103190 30.019332
|
||
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= 1.103190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472381 12.854146
|
||
2 1.103160 30.018514
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -190.957687001147434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2884 %
|
||
|
||
Double Excitation Contribution : 2.7116 %
|
||
|
||
||T1||/||T2|| : 5.9899
|
||
|
||
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 | | 0.985549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049811 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059239 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076809 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.047747 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.059143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.197270
|
||
|
||
Printed all double excitations greater than 0.032934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0497 %
|
||
|
||
Double Excitation Contribution : 99.9503 %
|
||
|
||
||T1||/||T2|| : 0.0223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.021075 |
|
||
| 5 7 | 2 1 | 15 | | -0.005646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.657184 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.725641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.004457
|
||
|
||
Printed all double excitations greater than 0.199950
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.472381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471775 12.837649
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471774 12.837633
|
||
|
||
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 -191.589072782704079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3476 %
|
||
|
||
Double Excitation Contribution : 2.6524 %
|
||
|
||
||T1||/||T2|| : 6.0582
|
||
|
||
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 | | 0.985852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049269 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058661 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.076211 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.046309 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.057690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.197330
|
||
|
||
Printed all double excitations greater than 0.032572
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.213964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4408400240 11.9958672670
|
||
2 1.0774063140 29.3177171614
|
||
3 1.0890055037 29.6333471672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -191.620007119486957
|
||
@@ 3 2 -190.983440829410569
|
||
@@ 3 3 -190.971841639770787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1979 % / 0.5558 %
|
||
|
||
||T1||/||T2|| : 11.4753
|
||
|
||
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 | | 0.994265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030470 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.033489 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024192 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.024711 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.019108 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.018607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0084 %
|
||
|
||
Double Excitation Contribution (+/-): 38.2505 % / 61.7411 %
|
||
|
||
||T1||/||T2|| : 0.0092
|
||
|
||
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 | | 0.007504 |
|
||
| 3 1 | 1 2 | 3 | | -0.002844 |
|
||
| 5 7 | 1 1 | 14 | | -0.002329 |
|
||
| 5 7 | 2 1 | 15 | | 0.002848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.561694 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.614467 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.510032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.001833
|
||
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0550 %
|
||
|
||
Double Excitation Contribution (+/-): 25.9961 % / 73.9489 %
|
||
|
||
||T1||/||T2|| : 0.0235
|
||
|
||
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 | | -0.022280 |
|
||
| 5 7 | 2 1 | 15 | | 0.006813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.539311 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.504738 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.648332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.004692
|
||
|
||
|
||
Printed all double excitations greater than 0.199945
|
||
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= 1.089006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440674 11.991342
|
||
2 1.080690 29.407065
|
||
3 1.092538 29.729461
|
||
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= 1.092538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440680 11.991525
|
||
2 1.080600 29.404625
|
||
3 1.092441 29.726835
|
||
|
||
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -190.968406013001982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1968 % / 0.5529 %
|
||
|
||
||T1||/||T2|| : 11.5058
|
||
|
||
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 | | 0.994285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030402 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.033420 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024127 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.024544 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.018982 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.018454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0085 %
|
||
|
||
Double Excitation Contribution (+/-): 37.3575 % / 62.6340 %
|
||
|
||
||T1||/||T2|| : 0.0092
|
||
|
||
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 | | 0.007532 |
|
||
| 3 1 | 1 2 | 3 | | -0.002859 |
|
||
| 5 7 | 1 1 | 14 | | -0.002292 |
|
||
| 5 7 | 2 1 | 15 | | 0.002971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.564085 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.607214 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.517384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.001846
|
||
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0544 %
|
||
|
||
Double Excitation Contribution (+/-): 26.6858 % / 73.2599 %
|
||
|
||
||T1||/||T2|| : 0.0233
|
||
|
||
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 | | -0.022144 |
|
||
| 5 7 | 2 1 | 15 | | 0.006803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.541559 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.511349 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.642231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.004664
|
||
|
||
|
||
Printed all double excitations greater than 0.199946
|
||
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= 1.080600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440658 11.990907
|
||
2 1.080902 29.412853
|
||
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= 1.080902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440658 11.990922
|
||
2 1.080895 29.412645
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -190.979952290327361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1968 % / 0.5529 %
|
||
|
||
||T1||/||T2|| : 11.5058
|
||
|
||
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 | | 0.994285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030402 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.033420 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024127 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.024544 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.018983 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.018453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0085 %
|
||
|
||
Double Excitation Contribution (+/-): 37.3575 % / 62.6340 %
|
||
|
||
||T1||/||T2|| : 0.0092
|
||
|
||
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 | | 0.007532 |
|
||
| 3 1 | 1 2 | 3 | | -0.002859 |
|
||
| 5 7 | 1 1 | 14 | | -0.002290 |
|
||
| 5 7 | 2 1 | 15 | | 0.002971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.564085 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.607214 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.517384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.001846
|
||
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.440658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439990 11.972729
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.439990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439989 11.972704
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -191.620858358838376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1922 % / 0.5410 %
|
||
|
||
||T1||/||T2|| : 11.6355
|
||
|
||
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 | | 0.994372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030112 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.033123 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.023847 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.023851 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.018481 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.017837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.199265
|
||
|
||
|
||
Printed all double excitations greater than 0.017126
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.177325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0120722329 27.5398863778
|
||
2 1.0181397507 27.7049919357
|
||
3 1.0320773859 28.0842542822
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -191.048774910539493
|
||
@@ 4 2 -191.042707392744660
|
||
@@ 4 3 -191.028769757543557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6460 %
|
||
|
||
Double Excitation Contribution : 98.3540 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.090602 |
|
||
| 7 6 | 1 1 | 8 | | -0.090602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.637318 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | 0.216929 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.386141 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.323408 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.386141 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.323408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.025659
|
||
|
||
Printed all double excitations greater than 0.198347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8586 %
|
||
|
||
Double Excitation Contribution : 97.1414 %
|
||
|
||
||T1||/||T2|| : 0.1715
|
||
|
||
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 | | -0.119401 |
|
||
| 7 6 | 1 1 | 8 | | -0.119401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.638439 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.268020 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.345571 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.342577 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.345571 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.342577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.033815
|
||
|
||
Printed all double excitations greater than 0.197121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.2888 %
|
||
|
||
Double Excitation Contribution : 95.7112 %
|
||
|
||
||T1||/||T2|| : 0.2117
|
||
|
||
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 | | 0.146169 |
|
||
| 7 6 | 1 1 | 8 | | -0.146169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.487004 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.487004 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.487004 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.487004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.041419
|
||
|
||
Printed all double excitations greater than 0.195664
|
||
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= 1.032077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.016146 27.650733
|
||
2 1.023174 27.841977
|
||
3 1.035121 28.167086
|
||
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= 1.035121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.016072 27.648721
|
||
2 1.023065 27.839007
|
||
3 1.035060 28.165408
|
||
|
||
Converged root to diff. 0.000062 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -191.025787395599281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8144 %
|
||
|
||
Double Excitation Contribution : 97.1856 %
|
||
|
||
||T1||/||T2|| : 0.1702
|
||
|
||
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 | | -0.118475 |
|
||
| 7 6 | 1 1 | 8 | | -0.118475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.445551 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.456737 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.396604 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.456737 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.396604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.033552
|
||
|
||
Printed all double excitations greater than 0.197165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7864 %
|
||
|
||
Double Excitation Contribution : 98.2136 %
|
||
|
||
||T1||/||T2|| : 0.1349
|
||
|
||
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 | | -0.094390 |
|
||
| 7 6 | 1 1 | 8 | | -0.094390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.787907 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.319460 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.237190 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.252037 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.237190 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.252037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.026731
|
||
|
||
Printed all double excitations greater than 0.198206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4470 %
|
||
|
||
Double Excitation Contribution : 95.5530 %
|
||
|
||
||T1||/||T2|| : 0.2157
|
||
|
||
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 | | 0.148842 |
|
||
| 7 6 | 1 1 | 8 | | -0.148842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.486580 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.486580 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.486580 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.486580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.042176
|
||
|
||
Printed all double excitations greater than 0.195502
|
||
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= 1.023065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.016363 27.656637
|
||
2 1.023497 27.850781
|
||
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= 1.023497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.016352 27.656356
|
||
2 1.023482 27.850358
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -191.037365284452704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8827 %
|
||
|
||
Double Excitation Contribution : 97.1173 %
|
||
|
||
||T1||/||T2|| : 0.1723
|
||
|
||
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 | | -0.119904 |
|
||
| 7 6 | 1 1 | 8 | | -0.119904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.432621 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.460156 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.400309 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.460156 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.400309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.033957
|
||
|
||
Printed all double excitations greater than 0.197096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7151 %
|
||
|
||
Double Excitation Contribution : 98.2849 %
|
||
|
||
||T1||/||T2|| : 0.1321
|
||
|
||
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 | | -0.092488 |
|
||
| 7 6 | 1 1 | 8 | | -0.092488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.795719 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | -0.322007 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.229720 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.245586 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.229720 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.245586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.026192
|
||
|
||
Printed all double excitations greater than 0.198277
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.016352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.016522 27.660962
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.016522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.016518 27.660855
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -191.044329396058146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9285 %
|
||
|
||
Double Excitation Contribution : 97.0715 %
|
||
|
||
||T1||/||T2|| : 0.1737
|
||
|
||
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 | | -0.120852 |
|
||
| 7 6 | 1 1 | 8 | | -0.120852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.424888 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.462012 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.402550 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.462012 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.402550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.034226
|
||
|
||
Printed all double excitations greater than 0.197050
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.097834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9407756513 25.5998077026
|
||
2 0.9699114561 26.3926332809
|
||
3 0.9915957220 26.9826921723
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -191.120071492157223
|
||
@@ 4 2 -191.090935687370092
|
||
@@ 4 3 -191.069251421445244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 99.6354 %
|
||
|
||
||T1||/||T2|| : 0.0603
|
||
|
||
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 | | -0.042489 |
|
||
| 7 6 | 1 1 | 8 | | -0.042489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.475647 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.518002 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475647 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.518002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.012039
|
||
|
||
|
||
Printed all double excitations greater than 0.199637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0838 % / 99.9084 %
|
||
|
||
||T1||/||T2|| : 0.0088
|
||
|
||
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 | | -0.006012 |
|
||
| 7 6 | 1 1 | 8 | | 0.006012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.910003 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.339256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.001761
|
||
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0085 % / 97.2967 %
|
||
|
||
||T1||/||T2|| : 0.1664
|
||
|
||
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 | | -0.116066 |
|
||
| 7 6 | 1 1 | 8 | | 0.116066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.493504 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.469265 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.493504 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.469265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.032832
|
||
|
||
|
||
Printed all double excitations greater than 0.197287
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.991596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.942990 25.660054
|
||
2 0.974509 26.517733
|
||
3 0.993807 27.042854
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.993807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.942945 25.658834
|
||
2 0.974416 26.515220
|
||
3 0.993762 27.041645
|
||
|
||
Converged root to diff. 0.000044 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -191.067084960997875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 99.6308 %
|
||
|
||
||T1||/||T2|| : 0.0607
|
||
|
||
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 | | -0.042756 |
|
||
| 7 6 | 1 1 | 8 | | -0.042756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.475575 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.518023 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475575 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.518023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.012114
|
||
|
||
|
||
Printed all double excitations greater than 0.199633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0842 % / 99.9136 %
|
||
|
||
||T1||/||T2|| : 0.0047
|
||
|
||
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 | | 0.001614 |
|
||
| 3 2 | 1 1 | 3 | | -0.001614 |
|
||
| 6 7 | 1 1 | 10 | | -0.002938 |
|
||
| 7 6 | 1 1 | 8 | | 0.002938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.906136 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.338533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.000949
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0088 % / 97.2833 %
|
||
|
||
||T1||/||T2|| : 0.1668
|
||
|
||
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 | | -0.116348 |
|
||
| 7 6 | 1 1 | 8 | | 0.116348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.489942 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.469837 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.489942 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.469837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.032912
|
||
|
||
|
||
Printed all double excitations greater than 0.197273
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.974416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.943336 25.669492
|
||
2 0.975222 26.537153
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.975222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.943320 25.669051
|
||
2 0.975189 26.536248
|
||
|
||
Converged root to diff. 0.000033 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -191.085657928817142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 99.6305 %
|
||
|
||
||T1||/||T2|| : 0.0607
|
||
|
||
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 | | -0.042773 |
|
||
| 7 6 | 1 1 | 8 | | -0.042773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.475567 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.518026 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475567 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.518026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.012119
|
||
|
||
|
||
Printed all double excitations greater than 0.199632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0842 % / 99.9142 %
|
||
|
||
||T1||/||T2|| : 0.0039
|
||
|
||
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 | | 0.001609 |
|
||
| 3 2 | 1 1 | 3 | | -0.001609 |
|
||
| 6 7 | 1 1 | 10 | | -0.002265 |
|
||
| 7 6 | 1 1 | 8 | | 0.002265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.905376 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | 0.338290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.000787
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.943320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.943957 25.686380
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.943957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.943945 25.686037
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -191.116902616176276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 99.6299 %
|
||
|
||
||T1||/||T2|| : 0.0608
|
||
|
||
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 | | -0.042808 |
|
||
| 7 6 | 1 1 | 8 | | -0.042808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.475554 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.518029 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.475554 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.518029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.012129
|
||
|
||
|
||
Printed all double excitations greater than 0.199632
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.483476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4797573581 13.0548617976
|
||
2 0.5431975921 14.7811583803
|
||
3 1.2964267878 35.2775674240
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -191.581089785389906
|
||
@@ 5 2 -191.517649551353060
|
||
@@ 5 3 -190.764420355605012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5605 %
|
||
|
||
Double Excitation Contribution : 1.4395 %
|
||
|
||
||T1||/||T2|| : 8.2744
|
||
|
||
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 | | 0.701886 |
|
||
| 3 7 | 1 1 | 24 | | -0.701889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.051731 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.051730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.198555
|
||
|
||
Printed all double excitations greater than 0.023996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4442 %
|
||
|
||
Double Excitation Contribution : 1.5558 %
|
||
|
||
||T1||/||T2|| : 7.9546
|
||
|
||
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 | | 0.700536 |
|
||
| 3 7 | 1 1 | 24 | | 0.700534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.032667 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.050637 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.032669 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.050635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.198438
|
||
|
||
Printed all double excitations greater than 0.024946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0089 %
|
||
|
||
Double Excitation Contribution : 99.9911 %
|
||
|
||
||T1||/||T2|| : 0.0094
|
||
|
||
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 | | 0.006652 |
|
||
| 3 7 | 1 1 | 24 | | -0.006651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | 0.605401 |
|
||
| 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.356114 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | -0.605403 |
|
||
| 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | -0.356117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
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= 1.296427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479741 13.054414
|
||
2 0.543124 14.779169
|
||
3 1.303984 35.483205
|
||
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= 1.303984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479742 13.054439
|
||
2 0.543127 14.779250
|
||
3 1.303697 35.475392
|
||
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= 1.303697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479742 13.054438
|
||
2 0.543127 14.779247
|
||
3 1.303708 35.475689
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -190.757139507668910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5636 %
|
||
|
||
Double Excitation Contribution : 1.4364 %
|
||
|
||
||T1||/||T2|| : 8.2836
|
||
|
||
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 | | 0.701899 |
|
||
| 3 7 | 1 1 | 24 | | -0.701899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.051663 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.051663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.198558
|
||
|
||
Printed all double excitations greater than 0.023970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4485 %
|
||
|
||
Double Excitation Contribution : 1.5515 %
|
||
|
||
||T1||/||T2|| : 7.9659
|
||
|
||
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 | | 0.700550 |
|
||
| 3 7 | 1 1 | 24 | | 0.700550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.032585 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.050549 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.032585 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.050549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
Printed all double excitations greater than 0.024912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0084 %
|
||
|
||
Double Excitation Contribution : 99.9916 %
|
||
|
||
||T1||/||T2|| : 0.0092
|
||
|
||
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 | | 0.006453 |
|
||
| 3 7 | 1 1 | 24 | | -0.006453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | 860 | 0.602626 |
|
||
| 2 5 5 6 | 2 3 1 1 | 13 15 | 879 | 0.360580 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | 1241 | -0.602625 |
|
||
| 4 5 6 7 | 1 3 1 1 | 14 16 | 1260 | -0.360579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
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= 0.543127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479691 13.053056
|
||
2 0.542958 14.774638
|
||
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= 0.542958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479691 13.053056
|
||
2 0.542958 14.774637
|
||
|
||
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 -191.517889211140869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5748 %
|
||
|
||
Double Excitation Contribution : 1.4252 %
|
||
|
||
||T1||/||T2|| : 8.3166
|
||
|
||
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 | | 0.701939 |
|
||
| 3 7 | 1 1 | 24 | | -0.701939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.051405 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.051405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.198570
|
||
|
||
Printed all double excitations greater than 0.023876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4627 %
|
||
|
||
Double Excitation Contribution : 1.5373 %
|
||
|
||
||T1||/||T2|| : 8.0031
|
||
|
||
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 | | 0.700598 |
|
||
| 3 7 | 1 1 | 24 | | 0.700598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | -0.032332 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.050259 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.032332 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.050259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.198457
|
||
|
||
Printed all double excitations greater than 0.024797
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.479691
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479690 13.053028
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -191.581157178652802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5756 %
|
||
|
||
Double Excitation Contribution : 1.4244 %
|
||
|
||
||T1||/||T2|| : 8.3189
|
||
|
||
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 | | 0.701942 |
|
||
| 3 7 | 1 1 | 24 | | -0.701942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.051388 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | 0.051388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.198570
|
||
|
||
Printed all double excitations greater than 0.023870
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.258622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4119080110 11.2085871469
|
||
2 0.4519312054 12.2976736673
|
||
3 1.1134623772 30.2988525485
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -191.648939132430797
|
||
@@ 5 2 -191.608915938020033
|
||
@@ 5 3 -190.947384766273331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0907 % / 0.2230 %
|
||
|
||
||T1||/||T2|| : 17.8270
|
||
|
||
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 | | 0.704414 |
|
||
| 3 7 | 1 1 | 24 | | 0.704414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.013080 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013342 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013342 |
|
||
| 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.013080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199686
|
||
|
||
|
||
Printed all double excitations greater than 0.011201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0710 % / 0.2849 %
|
||
|
||
||T1||/||T2|| : 16.7327
|
||
|
||
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 | | -0.705608 |
|
||
| 3 7 | 1 1 | 24 | | 0.705608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.017862 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013446 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.017862 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199644
|
||
|
||
|
||
Printed all double excitations greater than 0.011931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0412 % / 99.4484 %
|
||
|
||
||T1||/||T2|| : 0.0716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | 0.070795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.700273 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.700246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.014289
|
||
|
||
|
||
Printed all double excitations greater than 0.199489
|
||
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= 1.113462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411847 11.206937
|
||
2 0.451902 12.296870
|
||
3 1.118611 30.438959
|
||
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= 1.118611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411850 11.207009
|
||
2 0.451903 12.296915
|
||
3 1.118437 30.434208
|
||
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= 1.118437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411850 11.207007
|
||
2 0.451903 12.296913
|
||
3 1.118443 30.434369
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -190.942404618091530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0905 % / 0.2227 %
|
||
|
||
||T1||/||T2|| : 17.8403
|
||
|
||
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 | | 0.704416 |
|
||
| 3 7 | 1 1 | 24 | | 0.704416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.013062 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013336 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013336 |
|
||
| 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.013062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199687
|
||
|
||
|
||
Printed all double excitations greater than 0.011193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0709 % / 0.2846 %
|
||
|
||
||T1||/||T2|| : 16.7443
|
||
|
||
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 | | -0.705610 |
|
||
| 3 7 | 1 1 | 24 | | 0.705610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.017843 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013438 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.017843 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199644
|
||
|
||
|
||
Printed all double excitations greater than 0.011923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0415 % / 99.4405 %
|
||
|
||
||T1||/||T2|| : 0.0722
|
||
|
||
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 | | 0.071295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | 0.700198 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.700165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.014395
|
||
|
||
|
||
Printed all double excitations greater than 0.199481
|
||
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= 0.451903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411637 11.201223
|
||
2 0.451797 12.294008
|
||
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= 0.451797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411637 11.201221
|
||
2 0.451796 12.294008
|
||
|
||
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 -191.609050655644097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0898 % / 0.2215 %
|
||
|
||
||T1||/||T2|| : 17.8941
|
||
|
||
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 | | 0.704421 |
|
||
| 3 7 | 1 1 | 24 | | 0.704421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.012966 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013294 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013294 |
|
||
| 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.012966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199688
|
||
|
||
|
||
Printed all double excitations greater than 0.011159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0705 % / 0.2828 %
|
||
|
||
||T1||/||T2|| : 16.7929
|
||
|
||
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 | | -0.705617 |
|
||
| 3 7 | 1 1 | 24 | | 0.705617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | -0.017741 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013396 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.017741 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199646
|
||
|
||
|
||
Printed all double excitations greater than 0.011889
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.411637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411624 11.200846
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -191.649223607733035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0898 % / 0.2215 %
|
||
|
||
||T1||/||T2|| : 17.8941
|
||
|
||
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 | | 0.704421 |
|
||
| 3 7 | 1 1 | 24 | | 0.704421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.012966 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013294 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013294 |
|
||
| 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | 0.012966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199688
|
||
|
||
|
||
Printed all double excitations greater than 0.011159
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.081482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6155974601 16.7512590049
|
||
2 0.9380051258 25.5244178683
|
||
3 0.9609651188 26.1491910589
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -191.445249683363869
|
||
@@ 6 2 -191.122842017670422
|
||
@@ 6 3 -191.099882024687588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4469 %
|
||
|
||
Double Excitation Contribution : 3.5531 %
|
||
|
||
||T1||/||T2|| : 5.2100
|
||
|
||
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 | | 0.980593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.100882 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.080830 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.073102 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.196415
|
||
|
||
Printed all double excitations greater than 0.037699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.8818 %
|
||
|
||
Double Excitation Contribution : 64.1182 %
|
||
|
||
||T1||/||T2|| : 0.7481
|
||
|
||
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 | | 0.596780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.584237 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.503750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.119803
|
||
|
||
Printed all double excitations greater than 0.160148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.5052 %
|
||
|
||
Double Excitation Contribution : 26.4948 %
|
||
|
||
||T1||/||T2|| : 1.6656
|
||
|
||
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 | | 0.855454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.260320 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.412190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.171470
|
||
|
||
Printed all double excitations greater than 0.102946
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.960965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615602 16.751371
|
||
2 0.940380 25.589046
|
||
3 0.962679 26.195828
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.962679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615602 16.751386
|
||
2 0.940348 25.588176
|
||
3 0.962659 26.195285
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -191.098188093215612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4870 %
|
||
|
||
Double Excitation Contribution : 3.5130 %
|
||
|
||
||T1||/||T2|| : 5.2407
|
||
|
||
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 | | 0.980791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.099829 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.079873 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.073056 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.196456
|
||
|
||
Printed all double excitations greater than 0.037486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.6447 %
|
||
|
||
Double Excitation Contribution : 57.3553 %
|
||
|
||
||T1||/||T2|| : 0.8623
|
||
|
||
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 | | 0.651012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.556380 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | 0.155224 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.468058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.130606
|
||
|
||
Printed all double excitations greater than 0.151467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.6708 %
|
||
|
||
Double Excitation Contribution : 33.3292 %
|
||
|
||
||T1||/||T2|| : 1.4143
|
||
|
||
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 | | 0.814460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.316468 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.454370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.163304
|
||
|
||
Printed all double excitations greater than 0.115463
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.940348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615602 16.751381
|
||
2 0.940743 25.598922
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.940743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615602 16.751384
|
||
2 0.940737 25.598750
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -191.120110379825576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4932 %
|
||
|
||
Double Excitation Contribution : 3.5068 %
|
||
|
||
||T1||/||T2|| : 5.2456
|
||
|
||
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 | | 0.980821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.099664 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.079769 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.073040 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.196462
|
||
|
||
Printed all double excitations greater than 0.037453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.9176 %
|
||
|
||
Double Excitation Contribution : 56.0824 %
|
||
|
||
||T1||/||T2|| : 0.8849
|
||
|
||
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 | | 0.660719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.550897 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | 0.155172 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.461180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.132541
|
||
|
||
Printed all double excitations greater than 0.149776
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.615602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615608 16.751533
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -191.445239619932380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5836 %
|
||
|
||
Double Excitation Contribution : 3.4164 %
|
||
|
||
||T1||/||T2|| : 5.3170
|
||
|
||
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 | | 0.981269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.097256 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.077534 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.072936 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.052208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.196554
|
||
|
||
Printed all double excitations greater than 0.036967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.051003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5988307106 16.2950125437
|
||
2 0.9087588244 24.7285855237
|
||
3 0.9211023025 25.0644686497
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -191.462016432814181
|
||
@@ 6 2 -191.152088319088392
|
||
@@ 6 3 -191.139744840955927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2188 % / 0.7140 %
|
||
|
||
||T1||/||T2|| : 10.3056
|
||
|
||
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 | | 0.994534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034508 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.044462 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.020181 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028457 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027220 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.033880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.199065
|
||
|
||
|
||
Printed all double excitations greater than 0.019316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6875 % / 5.2003 %
|
||
|
||
||T1||/||T2|| : 3.9981
|
||
|
||
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 | | 0.964452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.056138 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | 0.111065 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.075536 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.180276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.194023
|
||
|
||
|
||
Printed all double excitations greater than 0.048529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.0062 %
|
||
|
||
Double Excitation Contribution (+/-): 10.8374 % / 52.1564 %
|
||
|
||
||T1||/||T2|| : 0.7665
|
||
|
||
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 | | 0.605885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | 0.450568 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.326376 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | 0.550243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.121665
|
||
|
||
|
||
Printed all double excitations greater than 0.158737
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.921102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598810 16.294445
|
||
2 0.909382 24.745552
|
||
3 0.924575 25.158958
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.924575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598813 16.294534
|
||
2 0.909372 24.745283
|
||
3 0.924483 25.156463
|
||
|
||
Converged root to diff. 0.000092 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -191.136364107687456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2154 % / 0.7053 %
|
||
|
||
||T1||/||T2|| : 10.3737
|
||
|
||
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 | | 0.994594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034121 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.043909 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.020135 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028421 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027186 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.033417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.199077
|
||
|
||
|
||
Printed all double excitations greater than 0.019191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4766 % / 3.5113 %
|
||
|
||
||T1||/||T2|| : 4.9067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.974264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | 0.099918 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.060135 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.142518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.195971
|
||
|
||
|
||
Printed all double excitations greater than 0.039940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.7984 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3279 % / 61.8737 %
|
||
|
||
||T1||/||T2|| : 0.5896
|
||
|
||
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 | | 0.505896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | 0.480578 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.348302 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | 0.606887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.101584
|
||
|
||
|
||
Printed all double excitations greater than 0.172281
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.909372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598804 16.294285
|
||
2 0.909429 24.746811
|
||
|
||
Converged root to diff. -0.000056 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -191.151418563054960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2153 % / 0.7046 %
|
||
|
||
||T1||/||T2|| : 10.3784
|
||
|
||
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 | | 0.994598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034085 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.043866 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.020134 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028421 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027187 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.033393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.199078
|
||
|
||
|
||
Printed all double excitations greater than 0.019182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4645 % / 3.3787 %
|
||
|
||
||T1||/||T2|| : 5.0020
|
||
|
||
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 | | 0.975008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | 0.098781 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.059125 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.139134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.196119
|
||
|
||
|
||
Printed all double excitations greater than 0.039208
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.598804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598762 16.293149
|
||
|
||
Converged root to diff. 0.000042 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -191.462084898622606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2084 % / 0.6871 %
|
||
|
||
||T1||/||T2|| : 10.5199
|
||
|
||
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 | | 0.994720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.033293 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.042751 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.020030 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028336 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.027115 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.032429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018926
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.081482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6155974601 16.7512590049
|
||
2 0.9380051258 25.5244178697
|
||
3 0.9609651188 26.1491910597
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -191.445249683364921
|
||
@@ 7 2 -191.122842017622446
|
||
@@ 7 3 -191.099882024658342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4469 %
|
||
|
||
Double Excitation Contribution : 3.5531 %
|
||
|
||
||T1||/||T2|| : 5.2100
|
||
|
||
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 | | 0.980593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.100882 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.080830 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052417 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.073102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.196415
|
||
|
||
Printed all double excitations greater than 0.037699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.8818 %
|
||
|
||
Double Excitation Contribution : 64.1182 %
|
||
|
||
||T1||/||T2|| : 0.7481
|
||
|
||
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 | | 0.596780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.584233 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.503755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.119803
|
||
|
||
Printed all double excitations greater than 0.160148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.5052 %
|
||
|
||
Double Excitation Contribution : 26.4948 %
|
||
|
||
||T1||/||T2|| : 1.6656
|
||
|
||
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 | | 0.855454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.260316 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.412194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.171470
|
||
|
||
Printed all double excitations greater than 0.102946
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.960965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615602 16.751371
|
||
2 0.940380 25.589046
|
||
3 0.962679 26.195828
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.962679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615602 16.751386
|
||
2 0.940348 25.588176
|
||
3 0.962659 26.195285
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -191.098188093269954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4870 %
|
||
|
||
Double Excitation Contribution : 3.5130 %
|
||
|
||
||T1||/||T2|| : 5.2407
|
||
|
||
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 | | 0.980791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.099829 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.079873 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052355 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.073056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.196456
|
||
|
||
Printed all double excitations greater than 0.037486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.6447 %
|
||
|
||
Double Excitation Contribution : 57.3553 %
|
||
|
||
||T1||/||T2|| : 0.8623
|
||
|
||
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 | | 0.651012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.556377 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | 0.155228 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.468061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.130606
|
||
|
||
Printed all double excitations greater than 0.151467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.6708 %
|
||
|
||
Double Excitation Contribution : 33.3292 %
|
||
|
||
||T1||/||T2|| : 1.4143
|
||
|
||
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 | | 0.814460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.316464 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.454374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.163304
|
||
|
||
Printed all double excitations greater than 0.115463
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.940348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615602 16.751381
|
||
2 0.940743 25.598922
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.940743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615602 16.751384
|
||
2 0.940737 25.598750
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -191.120110379489859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4932 %
|
||
|
||
Double Excitation Contribution : 3.5068 %
|
||
|
||
||T1||/||T2|| : 5.2456
|
||
|
||
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 | | 0.980821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.099664 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.079769 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052333 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.073040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.196462
|
||
|
||
Printed all double excitations greater than 0.037453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.9176 %
|
||
|
||
Double Excitation Contribution : 56.0824 %
|
||
|
||
||T1||/||T2|| : 0.8849
|
||
|
||
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 | | 0.660719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.550900 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | 0.155169 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.461176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.132541
|
||
|
||
Printed all double excitations greater than 0.149776
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.615602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.615608 16.751533
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -191.445239619930760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5836 %
|
||
|
||
Double Excitation Contribution : 3.4164 %
|
||
|
||
||T1||/||T2|| : 5.3170
|
||
|
||
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 | | 0.981269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.097256 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.077534 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.052208 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.072936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.196554
|
||
|
||
Printed all double excitations greater than 0.036967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.051003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5988307106 16.2950125439
|
||
2 0.9087588243 24.7285855213
|
||
3 0.9211023029 25.0644686610
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -191.462016432807957
|
||
@@ 7 2 -191.152088319179683
|
||
@@ 7 3 -191.139744840541510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2188 % / 0.7140 %
|
||
|
||
||T1||/||T2|| : 10.3056
|
||
|
||
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 | | 0.994534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034508 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.033880 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.044462 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.020181 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027220 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.199065
|
||
|
||
|
||
Printed all double excitations greater than 0.019316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6875 % / 5.2003 %
|
||
|
||
||T1||/||T2|| : 3.9981
|
||
|
||
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 | | 0.964452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.056134 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.075536 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | 0.111061 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.180280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.194023
|
||
|
||
|
||
Printed all double excitations greater than 0.048529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.0062 %
|
||
|
||
Double Excitation Contribution (+/-): 10.8374 % / 52.1564 %
|
||
|
||
||T1||/||T2|| : 0.7665
|
||
|
||
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 | | 0.605885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | 0.450591 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.326376 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | 0.550221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.121665
|
||
|
||
|
||
Printed all double excitations greater than 0.158737
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.921102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598810 16.294445
|
||
2 0.909382 24.745552
|
||
3 0.924575 25.158958
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.924575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598813 16.294534
|
||
2 0.909372 24.745283
|
||
3 0.924483 25.156463
|
||
|
||
Converged root to diff. 0.000092 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -191.136364107484496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2154 % / 0.7053 %
|
||
|
||
||T1||/||T2|| : 10.3737
|
||
|
||
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 | | 0.994594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034121 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.033417 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.043909 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.020135 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027186 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.199077
|
||
|
||
|
||
Printed all double excitations greater than 0.019191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4766 % / 3.5113 %
|
||
|
||
||T1||/||T2|| : 4.9067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.974264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.060135 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | 0.099921 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.142515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.195971
|
||
|
||
|
||
Printed all double excitations greater than 0.039940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.7984 %
|
||
|
||
Double Excitation Contribution (+/-): 12.3279 % / 61.8737 %
|
||
|
||
||T1||/||T2|| : 0.5896
|
||
|
||
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 | | 0.505896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | 0.480584 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.348302 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | 0.606881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.101584
|
||
|
||
|
||
Printed all double excitations greater than 0.172281
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.909372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598804 16.294285
|
||
2 0.909429 24.746810
|
||
|
||
Converged root to diff. -0.000056 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -191.151418564246910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2153 % / 0.7046 %
|
||
|
||
||T1||/||T2|| : 10.3784
|
||
|
||
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 | | 0.994598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034086 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.033393 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.043866 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.020134 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027187 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.199078
|
||
|
||
|
||
Printed all double excitations greater than 0.019182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4645 % / 3.3787 %
|
||
|
||
||T1||/||T2|| : 5.0020
|
||
|
||
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 | | 0.975008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.059125 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | 0.098779 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.139136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.196119
|
||
|
||
|
||
Printed all double excitations greater than 0.039208
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.598804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598762 16.293149
|
||
|
||
Converged root to diff. 0.000042 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -191.462084898610101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2084 % / 0.6871 %
|
||
|
||
||T1||/||T2|| : 10.5199
|
||
|
||
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 | | 0.994720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.033293 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.032429 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.042751 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.020030 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.027115 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018926
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.253988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4797357321 13.0542733260
|
||
2 0.4832153889 13.1489596043
|
||
3 1.0808282660 29.4108332122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -191.581111411321984
|
||
@@ 8 2 -191.577631754517114
|
||
@@ 8 3 -190.980018877402898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5644 %
|
||
|
||
Double Excitation Contribution : 1.4356 %
|
||
|
||
||T1||/||T2|| : 8.2859
|
||
|
||
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 | | 0.701902 |
|
||
| 3 6 | 1 1 | 8 | | 0.701902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038672 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.032654 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.032654 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.038672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
Printed all double excitations greater than 0.023963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6551 %
|
||
|
||
Double Excitation Contribution : 1.3449 %
|
||
|
||
||T1||/||T2|| : 8.5646
|
||
|
||
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 | | -0.702205 |
|
||
| 3 6 | 1 1 | 8 | | 0.702205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038765 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.029139 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.029139 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.038765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.198651
|
||
|
||
Printed all double excitations greater than 0.023194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0014 %
|
||
|
||
Double Excitation Contribution : 99.9986 %
|
||
|
||
||T1||/||T2|| : 0.0038
|
||
|
||
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 | | 0.002422 |
|
||
| 3 6 | 1 1 | 8 | | -0.002422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.705116 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.705116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
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= 1.080828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479724 13.053960
|
||
2 0.483203 13.148635
|
||
3 1.088444 29.618057
|
||
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= 1.088444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479725 13.053981
|
||
2 0.483204 13.148657
|
||
3 1.088125 29.609400
|
||
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= 1.088125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479725 13.053981
|
||
2 0.483204 13.148656
|
||
3 1.088139 29.609761
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -190.972708402124454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5670 %
|
||
|
||
Double Excitation Contribution : 1.4330 %
|
||
|
||
||T1||/||T2|| : 8.2935
|
||
|
||
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 | | 0.701911 |
|
||
| 3 6 | 1 1 | 8 | | 0.701911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038638 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.032613 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.032613 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.038638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.198562
|
||
|
||
Printed all double excitations greater than 0.023942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6571 %
|
||
|
||
Double Excitation Contribution : 1.3429 %
|
||
|
||
||T1||/||T2|| : 8.5713
|
||
|
||
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 | | -0.702213 |
|
||
| 3 6 | 1 1 | 8 | | 0.702213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038728 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.029105 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.029105 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.038728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.198653
|
||
|
||
Printed all double excitations greater than 0.023177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0014 %
|
||
|
||
Double Excitation Contribution : 99.9986 %
|
||
|
||
||T1||/||T2|| : 0.0037
|
||
|
||
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 | | 0.002376 |
|
||
| 3 6 | 1 1 | 8 | | -0.002376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.705075 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.705075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
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= 0.483204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479689 13.052992
|
||
2 0.483167 13.147643
|
||
|
||
Converged root to diff. 0.000037 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -191.577680135956967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5756 %
|
||
|
||
Double Excitation Contribution : 1.4244 %
|
||
|
||
||T1||/||T2|| : 8.3190
|
||
|
||
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 | | 0.701942 |
|
||
| 3 6 | 1 1 | 8 | | 0.701942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038508 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.032468 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.032468 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.038508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.198570
|
||
|
||
Printed all double excitations greater than 0.023870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6642 %
|
||
|
||
Double Excitation Contribution : 1.3358 %
|
||
|
||
||T1||/||T2|| : 8.5943
|
||
|
||
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 | | -0.702238 |
|
||
| 3 6 | 1 1 | 8 | | 0.702238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038581 |
|
||
| 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 | 0.038581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.198660
|
||
|
||
Printed all double excitations greater than 0.023115
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.479689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479688 13.052986
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -191.581158726964304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5756 %
|
||
|
||
Double Excitation Contribution : 1.4244 %
|
||
|
||
||T1||/||T2|| : 8.3190
|
||
|
||
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 | | 0.701942 |
|
||
| 3 6 | 1 1 | 8 | | 0.701942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.038508 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.032468 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.032468 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.038508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.198570
|
||
|
||
Printed all double excitations greater than 0.023870
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.219390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4519226869 12.2974418660
|
||
2 0.4852289729 13.2037520120
|
||
3 1.0546487751 28.6984530255
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -191.608924456561709
|
||
@@ 8 2 -191.575618170520301
|
||
@@ 8 3 -191.006198368356195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0709 % / 0.2848 %
|
||
|
||
||T1||/||T2|| : 16.7360
|
||
|
||
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 | | 0.705609 |
|
||
| 3 6 | 1 1 | 8 | | 0.705609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016266 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.015032 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015032 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199644
|
||
|
||
|
||
Printed all double excitations greater than 0.011929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0752 % / 0.3203 %
|
||
|
||
||T1||/||T2|| : 15.8695
|
||
|
||
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 | | -0.705578 |
|
||
| 3 6 | 1 1 | 8 | | 0.705578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016245 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.016757 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.016757 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199604
|
||
|
||
|
||
Printed all double excitations greater than 0.012578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0037 %
|
||
|
||
Double Excitation Contribution (+/-): 99.4656 % / 0.5307 %
|
||
|
||
||T1||/||T2|| : 0.0061
|
||
|
||
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 | | 0.004141 |
|
||
| 3 6 | 1 1 | 8 | | -0.004141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.994538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.001216
|
||
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
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= 1.054649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451890 12.296563
|
||
2 0.485209 13.203213
|
||
3 1.061390 28.881888
|
||
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= 1.061390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451892 12.296620
|
||
2 0.485211 13.203262
|
||
3 1.061127 28.874736
|
||
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= 1.061127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451892 12.296617
|
||
2 0.485211 13.203260
|
||
3 1.061137 28.875015
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -190.999709839064735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0708 % / 0.2844 %
|
||
|
||
||T1||/||T2|| : 16.7490
|
||
|
||
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 | | 0.705611 |
|
||
| 3 6 | 1 1 | 8 | | 0.705611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016251 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.015017 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.015017 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199644
|
||
|
||
|
||
Printed all double excitations greater than 0.011920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0750 % / 0.3197 %
|
||
|
||
||T1||/||T2|| : 15.8844
|
||
|
||
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 | | -0.705580 |
|
||
| 3 6 | 1 1 | 8 | | 0.705580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016230 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.016735 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.016735 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199605
|
||
|
||
|
||
Printed all double excitations greater than 0.012566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0036 %
|
||
|
||
Double Excitation Contribution (+/-): 99.4562 % / 0.5402 %
|
||
|
||
||T1||/||T2|| : 0.0060
|
||
|
||
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 | | 0.004080 |
|
||
| 3 6 | 1 1 | 8 | | -0.004080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.994427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.001199
|
||
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
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= 0.485211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451801 12.294123
|
||
2 0.485152 13.201644
|
||
|
||
Converged root to diff. 0.000059 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -191.575695640947345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0705 % / 0.2829 %
|
||
|
||
||T1||/||T2|| : 16.7908
|
||
|
||
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 | | 0.705617 |
|
||
| 3 6 | 1 1 | 8 | | 0.705617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016192 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014951 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014951 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199646
|
||
|
||
|
||
Printed all double excitations greater than 0.011890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0747 % / 0.3177 %
|
||
|
||
||T1||/||T2|| : 15.9325
|
||
|
||
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 | | -0.705588 |
|
||
| 3 6 | 1 1 | 8 | | 0.705588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016173 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.016658 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.016658 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199607
|
||
|
||
|
||
Printed all double excitations greater than 0.012528
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451793 12.293914
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -191.609054085635279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0705 % / 0.2829 %
|
||
|
||
||T1||/||T2|| : 16.7908
|
||
|
||
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 | | 0.705617 |
|
||
| 3 6 | 1 1 | 8 | | 0.705617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016192 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014951 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.014951 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.016192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199646
|
||
|
||
|
||
Printed all double excitations greater than 0.011890
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -191.7433983400
|
||
Total MP2 energy: -192.0512471233
|
||
Total CC2 energy: -192.0521691677
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.1720775 | 31.89385 | 257241.282 | 99.27 |
|
||
| ^1Ag | 2 | 1.3731448 | 37.36517 | 301370.453 | 98.51 |
|
||
| ^1Ag | 3 | 1.5982721 | 43.49120 | 350780.169 | 95.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.0621184 | 28.90171 | 233108.033 | 99.80 |
|
||
| ^3Ag | 2 | 1.1193079 | 30.45792 | 245659.697 | 99.75 |
|
||
| ^3Ag | 3 | 1.4796041 | 40.26208 | 324735.565 | 99.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4684455 | 12.74705 | 102811.898 | 98.15 |
|
||
| ^1B3u | 2 | 1.6564635 | 45.07466 | 363551.708 | 97.74 |
|
||
| ^1B3u | 3 | 2.0313562 | 55.27601 | 445831.151 | 0.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4359912 | 11.86392 | 95689.012 | 99.42 |
|
||
| ^3B3u | 2 | 1.6199021 | 44.07978 | 355527.423 | 99.34 |
|
||
| ^3B3u | 3 | 2.0313548 | 55.27598 | 445830.847 | 0.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4684451 | 12.74704 | 102811.821 | 98.15 |
|
||
| ^1B2u | 2 | 1.6564633 | 45.07466 | 363551.670 | 97.74 |
|
||
| ^1B2u | 3 | 2.0314481 | 55.27851 | 445851.317 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4359912 | 11.86393 | 95689.016 | 99.42 |
|
||
| ^3B2u | 2 | 1.6199026 | 44.07979 | 355527.522 | 99.34 |
|
||
| ^3B2u | 3 | 2.0313546 | 55.27597 | 445830.805 | 0.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1583492 | 31.52028 | 254228.253 | 99.21 |
|
||
| ^1B1g | 2 | 1.1720776 | 31.89385 | 257241.304 | 99.09 |
|
||
| ^1B1g | 3 | 1.7645969 | 48.01712 | 387284.248 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1193079 | 30.45792 | 245659.697 | 99.75 |
|
||
| ^3B1g | 2 | 1.1585265 | 31.52511 | 254267.169 | 99.71 |
|
||
| ^3B1g | 3 | 1.7645940 | 48.01704 | 387283.605 | 0.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4814244 | 13.10022 | 105660.439 | 99.02 |
|
||
| ^1B1u | 2 | 0.5472464 | 14.89133 | 120106.692 | 98.91 |
|
||
| ^1B1u | 3 | 1.6032171 | 43.62576 | 351865.484 | 97.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4131420 | 11.24217 | 90674.186 | 99.74 |
|
||
| ^3B1u | 2 | 0.4528069 | 12.32150 | 99379.637 | 99.71 |
|
||
| ^3B1u | 3 | 1.5268770 | 41.54844 | 335110.766 | 99.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6199415 | 16.86947 | 136061.428 | 98.39 |
|
||
| ^1B2g | 2 | 0.9591722 | 26.10040 | 210513.960 | 98.86 |
|
||
| ^1B2g | 3 | 1.5564123 | 42.35213 | 341593.014 | 97.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6014227 | 16.36554 | 131997.019 | 99.52 |
|
||
| ^3B2g | 2 | 0.9147467 | 24.89152 | 200763.694 | 99.65 |
|
||
| ^3B2g | 3 | 1.5443557 | 42.02406 | 338946.892 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6199415 | 16.86947 | 136061.432 | 98.39 |
|
||
| ^1B3g | 2 | 0.9591722 | 26.10040 | 210513.970 | 98.86 |
|
||
| ^1B3g | 3 | 1.5564126 | 42.35214 | 341593.087 | 97.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6014226 | 16.36554 | 131997.003 | 99.52 |
|
||
| ^3B3g | 2 | 0.9147467 | 24.89152 | 200763.692 | 99.65 |
|
||
| ^3B3g | 3 | 1.5443586 | 42.02413 | 338947.525 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4814244 | 13.10022 | 105660.439 | 99.02 |
|
||
| ^1Au | 2 | 0.4850319 | 13.19839 | 106452.207 | 99.06 |
|
||
| ^1Au | 3 | 1.9600421 | 53.33546 | 430179.520 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4528069 | 12.32150 | 99379.621 | 99.71 |
|
||
| ^3Au | 2 | 0.4865659 | 13.24013 | 106788.866 | 99.69 |
|
||
| ^3Au | 3 | 1.9600426 | 53.33547 | 430179.617 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -190.8800916343
|
||
2 ^1Ag -190.6790243363
|
||
3 ^1Ag -190.4538971035
|
||
1 ^3Ag -190.9900508109
|
||
2 ^3Ag -190.9328612188
|
||
3 ^3Ag -190.5725650515
|
||
1 ^1B3u -191.5837236876
|
||
2 ^1B3u -190.3957056885
|
||
3 ^1B3u -190.0208129606
|
||
1 ^3B3u -191.6161779456
|
||
2 ^3B3u -190.4322670224
|
||
3 ^3B3u -190.0208143431
|
||
1 ^1B2u -191.5837240392
|
||
2 ^1B2u -190.3957058607
|
||
3 ^1B2u -190.0207210744
|
||
1 ^3B2u -191.6161779261
|
||
2 ^3B2u -190.4322665698
|
||
3 ^3B2u -190.0208145340
|
||
1 ^1B1g -190.8938200055
|
||
2 ^1B1g -190.8800915350
|
||
3 ^1B1g -190.2875722795
|
||
1 ^3B1g -190.9328612188
|
||
2 ^3B1g -190.8936426894
|
||
3 ^3B1g -190.2875752106
|
||
1 ^1B1u -191.5707447781
|
||
2 ^1B1u -191.5049228086
|
||
3 ^1B1u -190.4489520425
|
||
1 ^3B1u -191.6390271727
|
||
2 ^3B1u -191.5993622186
|
||
3 ^3B1u -190.5252921554
|
||
1 ^1B2g -191.4322276792
|
||
2 ^1B2g -191.0929969802
|
||
3 ^1B2g -190.4957568614
|
||
1 ^3B2g -191.4507464916
|
||
2 ^3B2g -191.1374224628
|
||
3 ^3B2g -190.5078134817
|
||
1 ^1B3g -191.4322276644
|
||
2 ^1B3g -191.0929969343
|
||
3 ^1B3g -190.4957565305
|
||
1 ^3B3g -191.4507465625
|
||
2 ^3B3g -191.1374224714
|
||
3 ^3B3g -190.5078105973
|
||
1 ^1Au -191.5707447801
|
||
2 ^1Au -191.5671372212
|
||
3 ^1Au -190.0921270365
|
||
1 ^3Au -191.5993622919
|
||
2 ^3Au -191.5656032893
|
||
3 ^3Au -190.0921265942
|
||
|
||
|
||
Total SCF energy: -191.7433983400
|
||
Total RSTAR energy: -192.0521691677
|
||
Total CCSD energy: -192.0575871222
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0229623 | 27.83622 | 224514.279 | 0.30 |
|
||
| ^1Ag | 2 | 1.1034027 | 30.02511 | 242168.896 | 26.65 |
|
||
| ^1Ag | 3 | 1.1814484 | 32.14885 | 259297.959 | 46.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.0437593 | 28.40214 | 229078.696 | 1.81 |
|
||
| ^3Ag | 2 | 1.0540652 | 28.68257 | 231340.569 | 95.11 |
|
||
| ^3Ag | 3 | 1.0922792 | 29.72243 | 239727.577 | 35.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4688514 | 12.75810 | 102900.986 | 97.69 |
|
||
| ^1B3u | 2 | 1.2201619 | 33.20229 | 267794.586 | 0.06 |
|
||
| ^1B3u | 3 | 1.2646293 | 34.41231 | 277554.040 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4366030 | 11.88057 | 95823.286 | 99.36 |
|
||
| ^3B3u | 2 | 1.1944916 | 32.50377 | 262160.602 | 0.01 |
|
||
| ^3B3u | 3 | 1.2139637 | 33.03363 | 266434.230 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4688514 | 12.75810 | 102900.986 | 97.69 |
|
||
| ^1B2u | 2 | 1.2201620 | 33.20230 | 267794.603 | 0.06 |
|
||
| ^1B2u | 3 | 1.2646293 | 34.41231 | 277554.042 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4366031 | 11.88057 | 95823.293 | 99.36 |
|
||
| ^3B2u | 2 | 1.1944916 | 32.50377 | 262160.599 | 0.01 |
|
||
| ^3B2u | 3 | 1.2139637 | 33.03363 | 266434.234 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1034028 | 30.02512 | 242168.911 | 15.52 |
|
||
| ^1B1g | 2 | 1.1223555 | 30.54085 | 246328.549 | 31.51 |
|
||
| ^1B1g | 3 | 1.1773248 | 32.03664 | 258392.933 | 57.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0437594 | 28.40214 | 229078.700 | 1.81 |
|
||
| ^3B1g | 2 | 1.0890207 | 29.63376 | 239012.422 | 10.00 |
|
||
| ^3B1g | 3 | 1.0978336 | 29.87357 | 240946.628 | 76.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4795365 | 13.04885 | 105246.096 | 98.66 |
|
||
| ^1B1u | 2 | 0.5435514 | 14.79079 | 119295.742 | 98.56 |
|
||
| ^1B1u | 3 | 1.4834763 | 40.36744 | 325585.415 | 0.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4106868 | 11.17536 | 90135.342 | 99.70 |
|
||
| ^3B1u | 2 | 0.4512659 | 12.27957 | 99041.406 | 99.66 |
|
||
| ^3B1u | 3 | 1.2586223 | 34.24885 | 276235.654 | 0.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6155698 | 16.75051 | 135101.957 | 97.39 |
|
||
| ^1B2g | 2 | 0.9554751 | 25.99980 | 209702.535 | 96.83 |
|
||
| ^1B2g | 3 | 1.0814824 | 29.42863 | 237357.948 | 1.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5980942 | 16.27497 | 131266.504 | 99.32 |
|
||
| ^3B2g | 2 | 0.9123604 | 24.82659 | 200239.961 | 99.46 |
|
||
| ^3B2g | 3 | 1.0510034 | 28.59926 | 230668.574 | 0.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6155698 | 16.75051 | 135101.957 | 97.39 |
|
||
| ^1B3g | 2 | 0.9554751 | 25.99980 | 209702.535 | 96.83 |
|
||
| ^1B3g | 3 | 1.0814824 | 29.42863 | 237357.948 | 1.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5980942 | 16.27497 | 131266.504 | 99.32 |
|
||
| ^3B3g | 2 | 0.9123604 | 24.82659 | 200239.961 | 99.46 |
|
||
| ^3B3g | 3 | 1.0510034 | 28.59926 | 230668.574 | 0.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4795365 | 13.04885 | 105246.096 | 98.66 |
|
||
| ^1Au | 2 | 0.4829406 | 13.14148 | 105993.204 | 98.73 |
|
||
| ^1Au | 3 | 1.2539876 | 34.12274 | 275218.470 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4512659 | 12.27957 | 99041.406 | 99.66 |
|
||
| ^3Au | 2 | 0.4847841 | 13.19165 | 106397.811 | 99.63 |
|
||
| ^3Au | 3 | 1.2193895 | 33.18128 | 267625.068 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -191.0346247892
|
||
2 ^1Ag -190.9541844362
|
||
3 ^1Ag -190.8761386793
|
||
1 ^3Ag -191.0138277766
|
||
2 ^3Ag -191.0035219239
|
||
3 ^3Ag -190.9653079038
|
||
1 ^1B3u -191.5887357283
|
||
2 ^1B3u -190.8374251990
|
||
3 ^1B3u -190.7929578532
|
||
1 ^3B3u -191.6209841003
|
||
2 ^3B3u -190.8630955203
|
||
3 ^3B3u -190.8436234371
|
||
1 ^1B2u -191.5887357264
|
||
2 ^1B2u -190.8374251205
|
||
3 ^1B2u -190.7929578445
|
||
1 ^3B2u -191.6209840682
|
||
2 ^3B2u -190.8630955329
|
||
3 ^3B2u -190.8436234176
|
||
1 ^1B1g -190.9541843652
|
||
2 ^1B1g -190.9352316592
|
||
3 ^1B1g -190.8802622812
|
||
1 ^3B1g -191.0138277581
|
||
2 ^3B1g -190.9685663879
|
||
3 ^3B1g -190.9597534953
|
||
1 ^1B1u -191.5780506193
|
||
2 ^1B1u -191.5140357226
|
||
3 ^1B1u -190.5741108026
|
||
1 ^3B1u -191.6469002825
|
||
2 ^3B1u -191.6063212704
|
||
3 ^3B1u -190.7989648627
|
||
1 ^1B2g -191.4420173069
|
||
2 ^1B2g -191.1021120614
|
||
3 ^1B2g -190.9761047280
|
||
1 ^3B2g -191.4594929177
|
||
2 ^3B2g -191.1452267186
|
||
3 ^3B2g -191.0065837566
|
||
1 ^1B3g -191.4420173069
|
||
2 ^1B3g -191.1021120614
|
||
3 ^1B3g -190.9761047282
|
||
1 ^3B3g -191.4594929155
|
||
2 ^3B3g -191.1452267188
|
||
3 ^3B3g -191.0065837559
|
||
1 ^1Au -191.5780506195
|
||
2 ^1Au -191.5746465456
|
||
3 ^1Au -190.8035994957
|
||
1 ^3Au -191.6063212703
|
||
2 ^3Au -191.5728030203
|
||
3 ^3Au -190.8381975809
|
||
|
||
|
||
Total SCF energy: -191.7433983400
|
||
Total RSTAR energy: -192.0575871222
|
||
Total CC3 energy: -192.0608471434
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9271344 | 25.22861 | 203482.486 | 0.13 |
|
||
| ^1Ag | 2 | 1.0165205 | 27.66093 | 223100.453 | 5.62 |
|
||
| ^1Ag | 3 | 1.0234824 | 27.85037 | 224628.425 | 3.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9439445 | 25.68604 | 207171.873 | 0.37 |
|
||
| ^3Ag | 2 | 0.9731465 | 26.48066 | 213580.968 | 9.56 |
|
||
| ^3Ag | 3 | 1.0077339 | 27.42184 | 221172.033 | 12.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4717744 | 12.83763 | 103542.503 | 97.35 |
|
||
| ^1B3u | 2 | 1.1031601 | 30.01851 | 242115.664 | 0.05 |
|
||
| ^1B3u | 3 | 1.1468740 | 31.20803 | 251709.751 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4399888 | 11.97270 | 96566.375 | 99.27 |
|
||
| ^3B3u | 2 | 1.0808949 | 29.41265 | 237228.997 | 0.01 |
|
||
| ^3B3u | 3 | 1.0924411 | 29.72684 | 239763.112 | 0.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4717744 | 12.83763 | 103542.503 | 97.35 |
|
||
| ^1B2u | 2 | 1.1031601 | 30.01851 | 242115.663 | 0.05 |
|
||
| ^1B2u | 3 | 1.1468740 | 31.20803 | 251709.751 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4399888 | 11.97270 | 96566.375 | 99.27 |
|
||
| ^3B2u | 2 | 1.0808949 | 29.41265 | 237228.997 | 0.01 |
|
||
| ^3B2u | 3 | 1.0924411 | 29.72684 | 239763.112 | 0.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0165177 | 27.66085 | 223099.856 | 2.93 |
|
||
| ^1B1g | 2 | 1.0234819 | 27.85036 | 224628.302 | 1.72 |
|
||
| ^1B1g | 3 | 1.0350597 | 28.16541 | 227169.355 | 4.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9439445 | 25.68604 | 207171.875 | 0.37 |
|
||
| ^3B1g | 2 | 0.9751892 | 26.53625 | 214029.291 | 0.00 |
|
||
| ^3B1g | 3 | 0.9937622 | 27.04164 | 218105.587 | 2.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4796900 | 13.05303 | 105279.777 | 98.58 |
|
||
| ^1B1u | 2 | 0.5429579 | 14.77464 | 119165.491 | 98.46 |
|
||
| ^1B1u | 3 | 1.3037076 | 35.47569 | 286130.750 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4116235 | 11.20085 | 90340.923 | 99.69 |
|
||
| ^3B1u | 2 | 0.4517965 | 12.29401 | 99157.867 | 99.65 |
|
||
| ^3B1u | 3 | 1.1184425 | 30.43437 | 245469.759 | 0.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6156075 | 16.75153 | 135110.233 | 96.58 |
|
||
| ^1B2g | 2 | 0.9407368 | 25.59875 | 206467.853 | 43.92 |
|
||
| ^1B2g | 3 | 0.9626591 | 26.19529 | 211279.238 | 66.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5987622 | 16.29315 | 131413.122 | 99.10 |
|
||
| ^3B2g | 2 | 0.9094286 | 24.74681 | 199596.501 | 96.16 |
|
||
| ^3B2g | 3 | 0.9244830 | 25.15646 | 202900.572 | 25.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6156075 | 16.75153 | 135110.233 | 96.58 |
|
||
| ^1B3g | 2 | 0.9407368 | 25.59875 | 206467.853 | 43.92 |
|
||
| ^1B3g | 3 | 0.9626591 | 26.19529 | 211279.238 | 66.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5987622 | 16.29315 | 131413.122 | 99.10 |
|
||
| ^3B3g | 2 | 0.9094286 | 24.74681 | 199596.500 | 96.16 |
|
||
| ^3B3g | 3 | 0.9244830 | 25.15646 | 202900.572 | 25.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4796884 | 13.05299 | 105279.437 | 98.58 |
|
||
| ^1Au | 2 | 0.4831670 | 13.14764 | 106042.900 | 98.66 |
|
||
| ^1Au | 3 | 1.0881387 | 29.60976 | 238818.847 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4517931 | 12.29391 | 99157.114 | 99.65 |
|
||
| ^3Au | 2 | 0.4851515 | 13.20164 | 106478.446 | 99.61 |
|
||
| ^3Au | 3 | 1.0611373 | 28.87501 | 232892.717 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -191.1337127086
|
||
2 ^1Ag -191.0443266748
|
||
3 ^1Ag -191.0373647246
|
||
1 ^3Ag -191.1169026258
|
||
2 ^3Ag -191.0877006410
|
||
3 ^3Ag -191.0531132025
|
||
1 ^1B3u -191.5890727827
|
||
2 ^1B3u -190.9576869985
|
||
3 ^1B3u -190.9139731187
|
||
1 ^3B3u -191.6208583588
|
||
2 ^3B3u -190.9799522902
|
||
3 ^3B3u -190.9684060130
|
||
1 ^1B2u -191.5890727827
|
||
2 ^1B2u -190.9576870011
|
||
3 ^1B2u -190.9139731187
|
||
1 ^3B2u -191.6208583588
|
||
2 ^3B2u -190.9799522903
|
||
3 ^3B2u -190.9684060130
|
||
1 ^1B1g -191.0443293961
|
||
2 ^1B1g -191.0373652845
|
||
3 ^1B1g -191.0257873956
|
||
1 ^3B1g -191.1169026162
|
||
2 ^3B1g -191.0856579288
|
||
3 ^3B1g -191.0670849610
|
||
1 ^1B1u -191.5811571787
|
||
2 ^1B1u -191.5178892111
|
||
3 ^1B1u -190.7571395077
|
||
1 ^3B1u -191.6492236077
|
||
2 ^3B1u -191.6090506556
|
||
3 ^3B1u -190.9424046181
|
||
1 ^1B2g -191.4452396199
|
||
2 ^1B2g -191.1201103798
|
||
3 ^1B2g -191.0981880932
|
||
1 ^3B2g -191.4620848986
|
||
2 ^3B2g -191.1514185631
|
||
3 ^3B2g -191.1363641077
|
||
1 ^1B3g -191.4452396199
|
||
2 ^1B3g -191.1201103795
|
||
3 ^1B3g -191.0981880933
|
||
1 ^3B3g -191.4620848986
|
||
2 ^3B3g -191.1514185642
|
||
3 ^3B3g -191.1363641075
|
||
1 ^1Au -191.5811587270
|
||
2 ^1Au -191.5776801360
|
||
3 ^1Au -190.9727084021
|
||
1 ^3Au -191.6090540856
|
||
2 ^3Au -191.5756956409
|
||
3 ^3Au -190.9997098391
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1510.551 278.918
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:00:35 2019
|
||
Host name : nazare079.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 25 minutes 11 seconds
|
||
Total wall time used in DALTON: 4 minutes 39 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:00:35 2019
|
||
Host name : nazare079.cluster
|