16692 lines
682 KiB
Plaintext
16692 lines
682 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 20:04:09 2020
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Host name : nazare089.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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||
.CC3
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||
.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
|
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|
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.100
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||
|
||
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*******************************************************************
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*********** 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-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.55000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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||
|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| 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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.582095 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.582095
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.218657 0.000000 1.000000 0.000000
|
||
IC 3.218657 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 157015.48 MHz ( 5.237473 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 73.636363636364 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F s 9 + 10
|
||
6 F pz 15 - 16
|
||
7 F pz 21 - 22
|
||
8 F pz 27 - 28
|
||
9 F pz 33 - 34
|
||
10 F dxx 35 + 36
|
||
11 F dyy 41 + 42
|
||
12 F dzz 45 + 46
|
||
13 F dxx 47 + 48
|
||
14 F dyy 53 + 54
|
||
15 F dzz 57 + 58
|
||
16 F dxx 59 + 60
|
||
17 F dyy 65 + 66
|
||
18 F dzz 69 + 70
|
||
19 F fxxz 75 - 76
|
||
20 F fyyz 85 - 86
|
||
21 F fzzz 89 - 90
|
||
22 F fxxz 95 - 96
|
||
23 F fyyz 105 - 106
|
||
24 F fzzz 109 - 110
|
||
25 F g500 111 + 112
|
||
26 F g500 117 + 118
|
||
27 F g500 121 + 122
|
||
28 F g500 131 + 132
|
||
29 F g500 135 + 136
|
||
30 F g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 F px 11 + 12
|
||
32 F px 17 + 18
|
||
33 F px 23 + 24
|
||
34 F px 29 + 30
|
||
35 F dxz 39 - 40
|
||
36 F dxz 51 - 52
|
||
37 F dxz 63 - 64
|
||
38 F fxxx 71 + 72
|
||
39 F fxyy 77 + 78
|
||
40 F fxzz 81 + 82
|
||
41 F fxxx 91 + 92
|
||
42 F fxyy 97 + 98
|
||
43 F fxzz 101 + 102
|
||
44 F g500 115 - 116
|
||
45 F g500 125 - 126
|
||
46 F g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 F py 13 + 14
|
||
48 F py 19 + 20
|
||
49 F py 25 + 26
|
||
50 F py 31 + 32
|
||
51 F dyz 43 - 44
|
||
52 F dyz 55 - 56
|
||
53 F dyz 67 - 68
|
||
54 F fxxy 73 + 74
|
||
55 F fyyy 83 + 84
|
||
56 F fyzz 87 + 88
|
||
57 F fxxy 93 + 94
|
||
58 F fyyy 103 + 104
|
||
59 F fyzz 107 + 108
|
||
60 F g500 119 - 120
|
||
61 F g500 133 - 134
|
||
62 F g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 F dxy 37 + 38
|
||
64 F dxy 49 + 50
|
||
65 F dxy 61 + 62
|
||
66 F fxyz 79 - 80
|
||
67 F fxyz 99 - 100
|
||
68 F g500 113 + 114
|
||
69 F g500 123 + 124
|
||
70 F g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 F s 1 - 2
|
||
72 F s 3 - 4
|
||
73 F s 5 - 6
|
||
74 F s 7 - 8
|
||
75 F s 9 - 10
|
||
76 F pz 15 + 16
|
||
77 F pz 21 + 22
|
||
78 F pz 27 + 28
|
||
79 F pz 33 + 34
|
||
80 F dxx 35 - 36
|
||
81 F dyy 41 - 42
|
||
82 F dzz 45 - 46
|
||
83 F dxx 47 - 48
|
||
84 F dyy 53 - 54
|
||
85 F dzz 57 - 58
|
||
86 F dxx 59 - 60
|
||
87 F dyy 65 - 66
|
||
88 F dzz 69 - 70
|
||
89 F fxxz 75 + 76
|
||
90 F fyyz 85 + 86
|
||
91 F fzzz 89 + 90
|
||
92 F fxxz 95 + 96
|
||
93 F fyyz 105 + 106
|
||
94 F fzzz 109 + 110
|
||
95 F g500 111 - 112
|
||
96 F g500 117 - 118
|
||
97 F g500 121 - 122
|
||
98 F g500 131 - 132
|
||
99 F g500 135 - 136
|
||
100 F g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 F px 11 - 12
|
||
102 F px 17 - 18
|
||
103 F px 23 - 24
|
||
104 F px 29 - 30
|
||
105 F dxz 39 + 40
|
||
106 F dxz 51 + 52
|
||
107 F dxz 63 + 64
|
||
108 F fxxx 71 - 72
|
||
109 F fxyy 77 - 78
|
||
110 F fxzz 81 - 82
|
||
111 F fxxx 91 - 92
|
||
112 F fxyy 97 - 98
|
||
113 F fxzz 101 - 102
|
||
114 F g500 115 + 116
|
||
115 F g500 125 + 126
|
||
116 F g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 F py 13 - 14
|
||
118 F py 19 - 20
|
||
119 F py 25 - 26
|
||
120 F py 31 - 32
|
||
121 F dyz 43 + 44
|
||
122 F dyz 55 + 56
|
||
123 F dyz 67 + 68
|
||
124 F fxxy 73 - 74
|
||
125 F fyyy 83 - 84
|
||
126 F fyzz 87 - 88
|
||
127 F fxxy 93 - 94
|
||
128 F fyyy 103 - 104
|
||
129 F fyzz 107 - 108
|
||
130 F g500 119 + 120
|
||
131 F g500 133 + 134
|
||
132 F g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 F dxy 37 - 38
|
||
134 F dxy 49 - 50
|
||
135 F dxy 61 - 62
|
||
136 F fxyz 79 + 80
|
||
137 F fxyz 99 + 100
|
||
138 F g500 113 - 114
|
||
139 F g500 123 - 124
|
||
140 F g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.58 seconds
|
||
Total CPU time used in HERMIT: 2.79 seconds
|
||
Total wall time used in HERMIT: 0.71 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.697100 -2.324710 -0.502269
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-1.035475
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-1.035475
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.497319 -1.208242 -0.140761
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.424525
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.424525
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:04:10 2020
|
||
Host name : nazare089.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 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 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 )
|
||
CPU time used in FORMSUP is 0.25 seconds
|
||
WALL time used in FORMSUP is 0.25 seconds
|
||
@ 1 -191.997846957 9.80D+00 -1.92D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.910884
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -193.941475688 2.66D+00 -1.94D+00 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.895822
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -194.149963574 1.11D+00 -2.08D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.924961
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -194.182724038 1.46D-01 -3.28D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.915674
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -194.184522715 3.93D-02 -1.80D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.916541
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -194.184607068 4.21D-03 -8.44D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.916288
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -194.184608138 8.43D-04 -1.07D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.916312
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -194.184608159 3.90D-05 -2.04D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.916305
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -194.184608159 3.23D-06 -5.49D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.916305
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -194.184608159 3.48D-07 -3.41D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -194.184608158813 3.48D-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 -26.70609864 -3.22659555 -1.30499686 0.44328366 0.57872493
|
||
1.24018469 1.64316194 1.94838952 2.67694267 4.06141558
|
||
4.18861340 4.97946767 5.21237535 5.77996986 8.24261151
|
||
10.80836435 10.88727031 12.55768558 12.79044338 14.82596668
|
||
15.30354294 15.48645009 15.62949532
|
||
|
||
2 B3u -1.76048715 0.41994245 1.75418367 1.95184502 3.92382941
|
||
4.58656056 4.81328634 6.49645522 11.45613782 12.42245247
|
||
13.54766965 14.32040009 14.58576489 20.05922661 31.60466532
|
||
35.16693471
|
||
|
||
3 B2u -1.76048715 0.41994245 1.75418367 1.95184502 3.92382941
|
||
4.58656056 4.81328634 6.49645522 11.45613782 12.42245247
|
||
13.54766965 14.32040009 14.58576489 20.05922661 31.60466532
|
||
35.16693471
|
||
|
||
4 B1g 1.24018469 4.18861340 5.21237535 10.88727031 12.79044338
|
||
14.82596668 15.48645009 30.57508887
|
||
|
||
5 B1u -26.61507016 -1.25383107 0.38286887 1.06097513 1.54192088
|
||
1.93196554 2.42699292 3.24163625 4.34872657 4.80031223
|
||
5.71435079 6.10571908 7.11417740 7.18490377 10.46737583
|
||
12.21621589 12.70527214 12.90922914 13.11580532 15.32649893
|
||
17.91576644 21.68053373
|
||
|
||
6 B2g -0.16535870 0.75248175 2.17420808 2.79299689 4.96932052
|
||
5.10895415 5.88313740 9.28808355 13.67394116 14.09033591
|
||
14.73962238 16.57036386 17.42745613 25.71919300 32.24060085
|
||
40.45746733
|
||
|
||
7 B3g -0.16535870 0.75248175 2.17420808 2.79299689 4.96932052
|
||
5.10895415 5.88313740 9.28808355 13.67394116 14.09033591
|
||
14.73962238 16.57036386 17.42745613 25.71919300 32.24060085
|
||
40.45746733
|
||
|
||
8 Au 1.93196554 4.80031223 7.11417740 12.70527214 12.90922914
|
||
15.32649893 22.11582517 31.46663846
|
||
|
||
E(LUMO) : 0.38286887 au (symmetry 5)
|
||
- E(HOMO) : -0.16535870 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.54822757 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.693 0.361
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -194.184608158813
|
||
@ Nuclear repulsion: 73.636363636364
|
||
@ Electronic energy: -267.820971795176
|
||
|
||
@ Final gradient norm: 0.000000347693
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:04:11 2020
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 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 0.7070 -0.0202 0.0005 0.0779 0.0274 -0.0000 0.0829
|
||
2 F :s 0.0170 0.7874 0.2260 0.0813 -0.0035 -0.0000 0.5676
|
||
3 F :s 0.0024 -0.0243 0.0054 -0.7069 -0.8114 -0.0000 -2.1930
|
||
4 F :s -0.0037 -0.2419 0.1468 0.1758 -0.2190 -0.0000 -0.1820
|
||
5 F :s -0.0049 -0.1932 0.1359 2.7011 0.9261 0.0000 1.8170
|
||
6 F :pz -0.0346 -0.6430 0.7889 -0.2279 0.0950 0.0000 -0.2385
|
||
7 F :pz 0.0119 0.0291 -0.0253 0.1894 -0.0824 0.0000 -0.1134
|
||
8 F :pz 0.0189 0.2661 -0.1583 -0.8210 0.1076 -0.0000 -0.1013
|
||
9 F :pz 0.0084 0.1496 -0.1387 0.5533 -2.2532 -0.0000 -2.0848
|
||
10 F :dxx -0.0013 -0.0037 0.0054 -0.0287 -0.0142 0.0103 -0.0482
|
||
11 F :dyy -0.0013 -0.0037 0.0054 -0.0287 -0.0142 -0.0103 -0.0482
|
||
12 F :dzz 0.0026 0.0148 -0.0140 -0.0273 -0.0043 0.0000 0.0183
|
||
13 F :dxx -0.0002 -0.0098 0.0085 -0.0538 -0.0361 0.0178 -0.1250
|
||
14 F :dyy -0.0002 -0.0098 0.0085 -0.0538 -0.0361 -0.0178 -0.1250
|
||
15 F :dzz -0.0086 0.0081 -0.0000 -0.0518 -0.0850 0.0000 -0.1695
|
||
16 F :dxx -0.0002 -0.0030 0.0016 -0.4751 -0.3575 0.2759 -0.9551
|
||
17 F :dyy -0.0002 -0.0030 0.0016 -0.4751 -0.3575 -0.2759 -0.9551
|
||
18 F :dzz -0.0007 0.0028 -0.0213 -0.5966 0.1323 0.0000 0.7705
|
||
22 F :fxxz -0.0004 -0.0059 0.0000 0.0959 -0.0394 -0.0032 -0.0385
|
||
23 F :fyyz -0.0004 -0.0059 0.0000 0.0959 -0.0394 0.0032 -0.0385
|
||
24 F :fzzz -0.0001 -0.0098 0.0039 0.1110 -0.1227 0.0000 -0.2934
|
||
25 F :g500 -0.0001 0.0003 0.0000 -0.0089 -0.0083 -0.0043 -0.0218
|
||
26 F :g500 -0.0003 0.0006 0.0000 -0.0179 -0.0165 -0.0000 -0.0435
|
||
27 F :g500 0.0006 0.0011 -0.0011 -0.0184 -0.0049 -0.0009 -0.0128
|
||
28 F :g500 -0.0001 0.0003 0.0000 -0.0089 -0.0083 0.0043 -0.0218
|
||
29 F :g500 0.0006 0.0011 -0.0011 -0.0184 -0.0049 0.0009 -0.0128
|
||
30 F :g500 0.0007 0.0017 -0.0024 -0.0103 0.0063 0.0000 0.0200
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s 0.1980 -0.0100 0.1296 0.0000 0.3420 0.0000
|
||
2 F :s 1.1307 0.0006 0.2104 0.0000 0.7251 0.0000
|
||
3 F :s -1.4839 1.4362 -5.0121 0.0000 -3.7450 -0.0000
|
||
4 F :s 3.3787 8.2244 6.4546 0.0000 8.0352 0.0000
|
||
5 F :s 2.7627 -0.8361 1.5549 -0.0000 2.3356 0.0000
|
||
6 F :pz 0.4244 -0.2282 0.3118 -0.0000 -0.3904 0.0000
|
||
7 F :pz 0.1653 -4.2106 -2.0250 -0.0000 0.2518 -0.0000
|
||
8 F :pz -0.3693 20.1271 7.2785 0.0000 -1.2219 0.0000
|
||
9 F :pz 0.5382 0.9973 -1.4387 0.0000 0.4328 0.0000
|
||
10 F :dxx -0.0597 0.0036 -0.0754 0.0402 -0.1414 -0.0512
|
||
11 F :dyy -0.0597 0.0036 -0.0754 -0.0402 -0.1414 0.0512
|
||
12 F :dzz -0.0795 0.0029 -0.0243 -0.0000 -0.1524 0.0000
|
||
13 F :dxx -0.1262 -0.0239 -0.2831 0.0709 -0.3398 -0.0235
|
||
14 F :dyy -0.1262 -0.0239 -0.2831 -0.0709 -0.3398 0.0235
|
||
15 F :dzz -0.1205 -0.1827 -0.6237 -0.0000 -0.3504 -0.0000
|
||
16 F :dxx -0.8670 0.7659 -0.9854 -0.2018 -1.0825 0.1017
|
||
17 F :dyy -0.8670 0.7659 -0.9854 0.2018 -1.0825 -0.1017
|
||
18 F :dzz -1.8588 -4.4565 -0.4785 -0.0000 -1.7786 -0.0000
|
||
19 F :fxxz 0.0076 -0.0432 -0.0490 0.0072 0.0281 0.0334
|
||
20 F :fyyz 0.0076 -0.0432 -0.0490 -0.0072 0.0281 -0.0334
|
||
21 F :fzzz 0.0150 0.0047 -0.0216 -0.0000 0.0414 0.0000
|
||
22 F :fxxz 0.1177 -1.6652 -0.8599 -0.1706 0.2836 -0.3438
|
||
23 F :fyyz 0.1177 -1.6652 -0.8599 0.1706 0.2836 0.3438
|
||
24 F :fzzz 0.2361 -1.1432 -1.2559 -0.0000 0.5366 -0.0000
|
||
25 F :g500 -0.0202 0.0031 -0.0485 0.0245 -0.0475 -0.0358
|
||
26 F :g500 -0.0405 0.0063 -0.0970 0.0000 -0.0949 -0.0000
|
||
27 F :g500 -0.0466 0.0077 -0.0249 0.0204 -0.1028 -0.0271
|
||
28 F :g500 -0.0202 0.0031 -0.0485 -0.0245 -0.0475 0.0358
|
||
29 F :g500 -0.0466 0.0077 -0.0249 -0.0204 -0.1028 0.0271
|
||
30 F :g500 -0.0357 -0.0461 0.0233 0.0000 -0.0733 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7999 -0.2135 -0.5113 0.3423 -0.0000 -0.0372 0.5546
|
||
2 F :px -0.0051 0.3276 -1.0789 0.8527 0.0000 0.2406 -1.4549
|
||
3 F :px -0.1832 -1.6139 5.3580 -2.5338 0.0000 -3.9491 5.2890
|
||
4 F :px -0.1623 0.8882 -0.6581 0.1233 0.0000 0.3983 -0.4960
|
||
5 F :dxz -0.0206 0.0101 0.0259 0.0245 0.0000 0.0629 -0.0049
|
||
6 F :dxz -0.0357 0.0097 0.0245 -0.1820 0.0000 0.5896 0.4382
|
||
7 F :dxz -0.0103 -0.0007 0.4608 1.1505 0.0000 -1.0150 -0.8695
|
||
8 F :fxxx -0.0007 0.0105 -0.0241 0.0145 0.0114 0.0386 -0.0562
|
||
9 F :fxyy -0.0007 0.0105 -0.0241 0.0145 -0.0342 0.0386 -0.0562
|
||
10 F :fxzz 0.0070 0.0077 -0.0289 0.0249 -0.0000 0.0130 -0.0717
|
||
11 F :fxxx 0.0049 0.1751 -0.5391 0.3688 -0.1230 0.4179 -0.9508
|
||
12 F :fxyy 0.0049 0.1751 -0.5391 0.3688 0.3690 0.4179 -0.9508
|
||
13 F :fxzz 0.0096 0.1740 -0.6161 0.1528 -0.0000 1.0144 -0.3042
|
||
14 F :g500 0.0000 0.0019 -0.0061 -0.0023 -0.0013 0.0330 0.0133
|
||
15 F :g500 0.0000 0.0019 -0.0061 -0.0023 0.0039 0.0330 0.0133
|
||
16 F :g500 -0.0015 0.0024 0.0055 0.0334 -0.0000 -0.0525 -0.0619
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.1992 -0.0000 -1.7262 1.5514
|
||
2 F :px 1.5476 0.0000 1.8276 -1.8942
|
||
3 F :px -0.2367 0.0000 3.2237 -1.0279
|
||
4 F :px -0.0954 0.0000 0.2197 -0.3348
|
||
5 F :dxz 0.1858 0.0000 0.2098 -0.3017
|
||
6 F :dxz -0.8092 -0.0000 -0.3342 3.8654
|
||
7 F :dxz 1.0501 0.0000 0.7477 -0.6385
|
||
8 F :fxxx -0.0191 0.0312 -0.0316 0.0449
|
||
9 F :fxyy -0.0191 -0.0935 -0.0316 0.0449
|
||
10 F :fxzz 0.0123 -0.0000 -0.0376 -0.2144
|
||
11 F :fxxx 0.2685 -0.0351 -0.2590 -0.0915
|
||
12 F :fxyy 0.2685 0.1052 -0.2590 -0.0915
|
||
13 F :fxzz -1.1728 -0.0000 -1.0470 0.8910
|
||
14 F :g500 0.0853 -0.1165 -0.1493 -0.3824
|
||
15 F :g500 0.0853 0.3496 -0.1493 -0.3824
|
||
16 F :g500 0.2064 0.0000 0.3178 -0.6854
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7999 -0.2135 -0.5113 0.3423 -0.0000 -0.0372 0.5546
|
||
2 F :py -0.0051 0.3276 -1.0789 0.8527 0.0000 0.2406 -1.4549
|
||
3 F :py -0.1832 -1.6139 5.3580 -2.5338 0.0000 -3.9491 5.2890
|
||
4 F :py -0.1623 0.8882 -0.6581 0.1233 0.0000 0.3983 -0.4960
|
||
5 F :dyz -0.0206 0.0101 0.0259 0.0245 -0.0000 0.0629 -0.0049
|
||
6 F :dyz -0.0357 0.0097 0.0245 -0.1820 0.0000 0.5896 0.4382
|
||
7 F :dyz -0.0103 -0.0007 0.4608 1.1505 0.0000 -1.0150 -0.8695
|
||
8 F :fxxy -0.0007 0.0105 -0.0241 0.0145 -0.0342 0.0386 -0.0562
|
||
9 F :fyyy -0.0007 0.0105 -0.0241 0.0145 0.0114 0.0386 -0.0562
|
||
10 F :fyzz 0.0070 0.0077 -0.0289 0.0249 -0.0000 0.0130 -0.0717
|
||
11 F :fxxy 0.0049 0.1751 -0.5391 0.3688 0.3690 0.4179 -0.9508
|
||
12 F :fyyy 0.0049 0.1751 -0.5391 0.3688 -0.1230 0.4179 -0.9508
|
||
13 F :fyzz 0.0096 0.1740 -0.6161 0.1528 -0.0000 1.0144 -0.3042
|
||
14 F :g500 0.0000 0.0019 -0.0061 -0.0023 0.0039 0.0330 0.0133
|
||
15 F :g500 0.0000 0.0019 -0.0061 -0.0023 -0.0013 0.0330 0.0133
|
||
16 F :g500 -0.0015 0.0024 0.0055 0.0334 -0.0000 -0.0525 -0.0619
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.1992 -0.0000 -1.7262 1.5514
|
||
2 F :py 1.5476 0.0000 1.8276 -1.8942
|
||
3 F :py -0.2367 0.0000 3.2237 -1.0279
|
||
4 F :py -0.0954 0.0000 0.2197 -0.3348
|
||
5 F :dyz 0.1858 0.0000 0.2098 -0.3017
|
||
6 F :dyz -0.8092 -0.0000 -0.3342 3.8654
|
||
7 F :dyz 1.0501 0.0000 0.7477 -0.6385
|
||
8 F :fxxy -0.0191 -0.0935 -0.0316 0.0449
|
||
9 F :fyyy -0.0191 0.0312 -0.0316 0.0449
|
||
10 F :fyzz 0.0123 -0.0000 -0.0376 -0.2144
|
||
11 F :fxxy 0.2685 0.1052 -0.2590 -0.0915
|
||
12 F :fyyy 0.2685 -0.0351 -0.2590 -0.0915
|
||
13 F :fyzz -1.1728 -0.0000 -1.0470 0.8910
|
||
14 F :g500 0.0853 0.3496 -0.1493 -0.3824
|
||
15 F :g500 0.0853 -0.1165 -0.1493 -0.3824
|
||
16 F :g500 0.2064 0.0000 0.3178 -0.6854
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0206 0.0804 0.1025 -0.0000 0.0061 -0.0732 -0.2321
|
||
2 F :dxy 0.0356 0.1418 0.0470 0.0000 1.2180 1.8890 3.7754
|
||
3 F :dxy 0.5518 -0.4035 -0.2033 -0.0000 0.1501 0.0611 -0.0490
|
||
4 F :fxyz -0.0065 0.0144 -0.0667 0.0000 -0.3976 0.6357 -0.2299
|
||
5 F :fxyz -0.0064 -0.3411 0.6875 -0.0000 0.1180 -0.4456 0.2451
|
||
6 F :g500 -0.0087 0.0490 0.0717 -0.1835 -0.2259 -0.3061 -0.3441
|
||
7 F :g500 -0.0087 0.0490 0.0717 0.1835 -0.2259 -0.3061 -0.3441
|
||
8 F :g500 -0.0018 0.0408 0.0542 -0.0000 0.0559 0.0104 -0.9067
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7632
|
||
2 F :dxy 15.2716
|
||
3 F :dxy -0.4298
|
||
6 F :g500 -1.6308
|
||
7 F :g500 -1.6308
|
||
8 F :g500 -1.6312
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7103 -0.0008 0.0469 -0.0857 -0.0498 -0.0000 0.1428
|
||
2 F :s 0.0114 0.6050 0.3548 -0.1380 0.0757 -0.0000 0.7069
|
||
3 F :s -0.0020 0.0023 -0.3286 2.4568 -0.9214 -0.0000 -4.0411
|
||
4 F :s 0.0209 -0.1370 5.7732 43.9901 -57.0049 -0.0000 -72.8442
|
||
5 F :s -0.0061 0.2312 17.6964 -46.8195 -1.4403 0.0000 45.7659
|
||
6 F :pz -0.0292 0.4075 0.1201 0.2062 0.0433 0.0000 0.4104
|
||
7 F :pz 0.0228 -0.0166 -0.1174 2.4252 -1.6858 -0.0000 -5.2069
|
||
8 F :pz -0.0093 0.0395 -4.2957 -30.0898 39.4450 0.0000 56.6933
|
||
9 F :pz 0.0073 -0.0815 -4.4719 7.4598 1.6645 -0.0000 -6.1928
|
||
10 F :dxx -0.0011 0.0028 -0.0168 0.0223 0.0398 -0.0078 -0.0327
|
||
11 F :dyy -0.0011 0.0028 -0.0168 0.0223 0.0398 0.0078 -0.0327
|
||
12 F :dzz 0.0007 -0.0018 -0.0194 0.0790 -0.0181 -0.0000 -0.1400
|
||
13 F :dxx -0.0006 0.0036 -0.0647 0.2075 0.0455 -0.0737 -0.4309
|
||
14 F :dyy -0.0006 0.0036 -0.0647 0.2075 0.0455 0.0737 -0.4309
|
||
15 F :dzz -0.0061 0.0054 0.1842 0.2021 -0.7040 0.0000 -0.0446
|
||
16 F :dxx 0.0013 0.0015 -0.4667 4.2212 -2.1002 -0.8759 -7.1025
|
||
17 F :dyy 0.0013 0.0015 -0.4667 4.2212 -2.1002 0.8759 -7.1025
|
||
18 F :dzz 0.0031 -0.0308 0.2683 7.4333 -7.4360 -0.0000 -12.0872
|
||
19 F :fxxz -0.0004 0.0004 0.0070 0.0051 -0.0246 0.0053 -0.0061
|
||
20 F :fyyz -0.0004 0.0004 0.0070 0.0051 -0.0246 -0.0053 -0.0061
|
||
21 F :fzzz -0.0006 -0.0001 -0.0095 0.0467 -0.0119 -0.0000 -0.1096
|
||
22 F :fxxz 0.0015 -0.0022 0.1088 1.4308 -1.5318 0.2163 -2.8294
|
||
23 F :fyyz 0.0015 -0.0022 0.1088 1.4308 -1.5318 -0.2163 -2.8294
|
||
24 F :fzzz 0.0015 -0.0003 0.0535 1.2563 -1.2089 -0.0000 -2.5736
|
||
25 F :g500 -0.0001 0.0005 -0.0062 -0.0022 0.0224 0.0039 0.0110
|
||
26 F :g500 -0.0002 0.0009 -0.0124 -0.0044 0.0448 0.0000 0.0221
|
||
27 F :g500 0.0001 -0.0007 -0.0225 0.0961 -0.0163 -0.0261 -0.2017
|
||
28 F :g500 -0.0001 0.0005 -0.0062 -0.0022 0.0224 -0.0039 0.0110
|
||
29 F :g500 0.0001 -0.0007 -0.0225 0.0961 -0.0163 0.0261 -0.2017
|
||
30 F :g500 0.0003 -0.0009 -0.0115 0.0729 -0.0305 -0.0000 -0.1509
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.1941 -0.1264 0.0000 -0.0534 0.3385
|
||
2 F :s 1.2396 -0.4857 0.0000 -0.2488 0.5504
|
||
3 F :s -1.1115 5.4455 0.0000 9.3650 -8.2859
|
||
4 F :s 66.6786 118.5882 0.0000 -37.6125 36.2578
|
||
5 F :s 15.4284 -34.6479 -0.0000 5.8906 27.5828
|
||
6 F :pz -0.1812 1.0693 0.0000 0.2894 0.4214
|
||
7 F :pz 1.4180 11.1916 0.0000 -8.8437 -2.2570
|
||
8 F :pz -45.1162-105.8467 -0.0000 29.0748 -8.8355
|
||
9 F :pz -3.2569 3.4267 0.0000 -0.7877 -4.2324
|
||
10 F :dxx -0.0710 -0.0127 -0.0093 0.0641 -0.1896
|
||
11 F :dyy -0.0710 -0.0127 0.0093 0.0641 -0.1896
|
||
12 F :dzz -0.0530 0.2732 0.0000 -0.1825 -0.1586
|
||
13 F :dxx -0.1999 0.6699 0.0886 -0.3784 -0.9002
|
||
14 F :dyy -0.1999 0.6699 -0.0886 -0.3784 -0.9002
|
||
15 F :dzz 0.7044 -0.2776 -0.0000 5.2116 0.2342
|
||
16 F :dxx 0.6258 9.4567 0.9545 -2.1121 -3.5395
|
||
17 F :dyy 0.6258 9.4567 -0.9545 -2.1121 -3.5395
|
||
18 F :dzz 6.3844 18.4675 0.0000 -3.6295 -1.2028
|
||
19 F :fxxz 0.0299 0.0059 -0.0242 0.1112 0.0300
|
||
20 F :fyyz 0.0299 0.0059 0.0242 0.1112 0.0300
|
||
21 F :fzzz -0.0011 0.2264 0.0000 -0.2962 -0.0896
|
||
22 F :fxxz 1.5383 5.7121 -0.8513 -0.6856 -0.6848
|
||
23 F :fyyz 1.5383 5.7121 0.8513 -0.6856 -0.6848
|
||
24 F :fzzz 1.1956 5.3158 0.0000 -2.2814 -0.7642
|
||
25 F :g500 -0.0398 -0.0483 -0.0051 0.0745 -0.0688
|
||
26 F :g500 -0.0796 -0.0967 -0.0000 0.1491 -0.1377
|
||
27 F :g500 -0.0340 0.3803 0.0919 -0.3950 -0.2159
|
||
28 F :g500 -0.0398 -0.0483 0.0051 0.0745 -0.0688
|
||
29 F :g500 -0.0340 0.3803 -0.0919 -0.3950 -0.2159
|
||
30 F :g500 0.0023 0.2941 0.0000 -0.2648 -0.1113
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7128 0.4967 -0.5331 -0.3288 -0.8633 0.0000 -0.3663
|
||
2 F :px 0.0455 -0.6153 -0.6708 -3.5221 2.9064 -0.0000 1.9201
|
||
3 F :px 0.1474 1.3988 -6.1006 27.5352 -3.6868 0.0000 -22.5188
|
||
4 F :px 0.6755 -3.1439 -2.3755 -0.0069 1.9215 0.0000 -0.0705
|
||
5 F :dxz 0.0083 0.0159 0.0354 -0.0264 -0.0484 -0.0000 0.0069
|
||
6 F :dxz 0.0011 0.0426 0.4564 -0.9592 -0.3646 -0.0000 1.0896
|
||
7 F :dxz -0.0548 0.6895 4.3731 -6.5237 -2.1563 -0.0000 5.2494
|
||
8 F :fxxx 0.0007 -0.0083 -0.0044 -0.0492 0.0434 0.0133 0.0701
|
||
9 F :fxyy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 -0.0399 0.0701
|
||
10 F :fxzz -0.0001 -0.0120 -0.0370 0.0396 0.0820 0.0000 -0.0061
|
||
11 F :fxxx 0.0103 -0.2241 -0.0376 -1.7944 1.0061 -0.2211 1.7761
|
||
12 F :fxyy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 0.6632 1.7761
|
||
13 F :fxzz 0.0147 -0.3190 -0.5380 -1.0572 1.8062 -0.0000 0.4479
|
||
14 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 0.0148 -0.0060
|
||
15 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 -0.0445 -0.0060
|
||
16 F :g500 0.0002 0.0129 0.0502 -0.0608 -0.0831 -0.0000 0.0613
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.9693 -0.7727 0.0000 -3.8833
|
||
2 F :px 3.1674 -2.0172 0.0000 1.3016
|
||
3 F :px -0.2095 -3.9512 -0.0000 9.8060
|
||
4 F :px 0.8910 -0.1797 0.0000 0.9592
|
||
5 F :dxz -0.3323 -0.4038 0.0000 0.0585
|
||
6 F :dxz -1.8086 5.7712 0.0000 -1.8854
|
||
7 F :dxz -2.5041 1.7415 0.0000 -1.6079
|
||
8 F :fxxx 0.0409 0.0043 0.0711 0.0593
|
||
9 F :fxyy 0.0409 0.0043 -0.2133 0.0593
|
||
10 F :fxzz 0.1273 -0.5069 -0.0000 -0.2386
|
||
11 F :fxxx 0.6657 0.1520 -0.1552 -0.7719
|
||
12 F :fxyy 0.6657 0.1520 0.4655 -0.7719
|
||
13 F :fxzz 1.9298 -0.8354 0.0000 -0.2640
|
||
14 F :g500 -0.1835 -0.6310 0.2002 0.1992
|
||
15 F :g500 -0.1835 -0.6310 -0.6005 0.1992
|
||
16 F :g500 -0.2591 0.0738 -0.0000 0.1521
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7128 0.4967 -0.5331 -0.3288 -0.8633 0.0000 -0.3663
|
||
2 F :py 0.0455 -0.6153 -0.6708 -3.5221 2.9064 -0.0000 1.9201
|
||
3 F :py 0.1474 1.3988 -6.1006 27.5352 -3.6868 0.0000 -22.5188
|
||
4 F :py 0.6755 -3.1439 -2.3755 -0.0069 1.9215 0.0000 -0.0705
|
||
5 F :dyz 0.0083 0.0159 0.0354 -0.0264 -0.0484 -0.0000 0.0069
|
||
6 F :dyz 0.0011 0.0426 0.4564 -0.9592 -0.3646 -0.0000 1.0896
|
||
7 F :dyz -0.0548 0.6895 4.3731 -6.5237 -2.1563 -0.0000 5.2494
|
||
8 F :fxxy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 -0.0399 0.0701
|
||
9 F :fyyy 0.0007 -0.0083 -0.0044 -0.0492 0.0434 0.0133 0.0701
|
||
10 F :fyzz -0.0001 -0.0120 -0.0370 0.0396 0.0820 0.0000 -0.0061
|
||
11 F :fxxy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 0.6632 1.7761
|
||
12 F :fyyy 0.0103 -0.2241 -0.0376 -1.7944 1.0061 -0.2211 1.7761
|
||
13 F :fyzz 0.0147 -0.3190 -0.5380 -1.0572 1.8062 -0.0000 0.4479
|
||
14 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 -0.0445 -0.0060
|
||
15 F :g500 0.0003 0.0065 0.0163 -0.0054 -0.0381 0.0148 -0.0060
|
||
16 F :g500 0.0002 0.0129 0.0502 -0.0608 -0.0831 -0.0000 0.0613
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.9693 -0.7727 0.0000 -3.8833
|
||
2 F :py 3.1674 -2.0172 0.0000 1.3016
|
||
3 F :py -0.2095 -3.9512 -0.0000 9.8060
|
||
4 F :py 0.8910 -0.1797 -0.0000 0.9592
|
||
5 F :dyz -0.3323 -0.4038 0.0000 0.0585
|
||
6 F :dyz -1.8086 5.7712 0.0000 -1.8854
|
||
7 F :dyz -2.5041 1.7415 0.0000 -1.6079
|
||
8 F :fxxy 0.0409 0.0043 -0.2133 0.0593
|
||
9 F :fyyy 0.0409 0.0043 0.0711 0.0593
|
||
10 F :fyzz 0.1273 -0.5069 -0.0000 -0.2386
|
||
11 F :fxxy 0.6657 0.1520 0.4655 -0.7719
|
||
12 F :fyyy 0.6657 0.1520 -0.1552 -0.7719
|
||
13 F :fyzz 1.9298 -0.8354 0.0000 -0.2640
|
||
14 F :g500 -0.1835 -0.6310 -0.6005 0.1992
|
||
15 F :g500 -0.1835 -0.6310 0.2002 0.1992
|
||
16 F :g500 -0.2591 0.0738 -0.0000 0.1521
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy -0.0155 0.0185 0.2742 -0.0000 -0.0186 -0.3265 -0.0802
|
||
2 F :dxy -0.1475 -0.1772 0.2217 -0.0000 -2.1606 3.9320 -1.5481
|
||
3 F :dxy -1.7517 -1.9090 1.0245 -0.0000 -1.1330 -0.4699 -0.5459
|
||
4 F :fxyz 0.0106 0.0484 -0.0406 0.0000 0.1110 0.0208 1.5797
|
||
5 F :fxyz 0.4325 1.7025 -1.8856 0.0000 1.7449 0.9767 1.1883
|
||
6 F :g500 0.0078 0.0102 0.1671 -0.2338 0.1677 -0.5695 0.0537
|
||
7 F :g500 0.0078 0.0102 0.1671 0.2338 0.1677 -0.5695 0.0537
|
||
8 F :g500 -0.0523 -0.1839 0.3009 -0.0000 -0.7317 -0.8244 -0.8587
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.8074
|
||
2 F :dxy 15.5227
|
||
3 F :dxy -0.3937
|
||
4 F :fxyz -0.1061
|
||
5 F :fxyz -0.2065
|
||
6 F :g500 -1.6337
|
||
7 F :g500 -1.6337
|
||
8 F :g500 -1.5354
|
||
|
||
Total CPU time used in SIRIUS : 0.71 seconds
|
||
Total wall time used in SIRIUS : 0.38 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:04:11 2020
|
||
Host name : nazare089.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 -26.7061
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.6151
|
||
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 : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -194.7230840843178612
|
||
Iter. 1: Coupled cluster CC2 energy : -194.7230457384223996
|
||
Iter. 2: Coupled cluster CC2 energy : -194.7247452222457582
|
||
Iter. 3: Coupled cluster CC2 energy : -194.7249760204891231
|
||
Iter. 4: Coupled cluster CC2 energy : -194.7249287070073365
|
||
Iter. 5: Coupled cluster CC2 energy : -194.7249246993445126
|
||
Iter. 6: Coupled cluster CC2 energy : -194.7249253175071146
|
||
Iter. 7: Coupled cluster CC2 energy : -194.7249253302772161
|
||
Iter. 8: Coupled cluster CC2 energy : -194.7249252927782095
|
||
Iter. 9: Coupled cluster CC2 energy : -194.7249252936392736
|
||
|
||
CC2 energy converged to within 0.10D-07 is -194.724925293639
|
||
Final 2-norm of the CC vector function: 2.04712351D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -194.1846081588
|
||
|
||
Total MP2 energy: -194.7230840843
|
||
|
||
Total CC2 energy: -194.7249252936
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5548385975 15.0979262520
|
||
2 0.6802002455 18.5091902212
|
||
3 1.0951762133 29.8012607172
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -194.170086696105244
|
||
@@ 1 2 -194.044725048094932
|
||
@@ 1 3 -193.629749080357470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8992 %
|
||
|
||
Double Excitation Contribution : 2.1008 %
|
||
|
||
||T1||/||T2|| : 6.8265
|
||
|
||
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 | 113 | | 0.698389 |
|
||
| 7 7 | 1 1 | 128 | | -0.698388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.058223 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.058223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
Printed all single excitations greater than 0.197888
|
||
|
||
Printed all double excitations greater than 0.028988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1869 %
|
||
|
||
Double Excitation Contribution : 3.8131 %
|
||
|
||
||T1||/||T2|| : 5.0225
|
||
|
||
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 | 113 | | 0.685083 |
|
||
| 7 7 | 1 1 | 128 | | 0.685083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.066161 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.109653 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.066160 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | 0.042105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196150
|
||
|
||
Printed all double excitations greater than 0.039054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9642 %
|
||
|
||
Double Excitation Contribution : 97.0358 %
|
||
|
||
||T1||/||T2|| : 0.1748
|
||
|
||
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 | 85 | | 0.165065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.695849 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.695869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
Printed all single excitations greater than 0.034433
|
||
|
||
Printed all double excitations greater than 0.197014
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
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 0.5104637697 13.8904257619
|
||
2 0.5332458078 14.5103565546
|
||
3 1.1562661108 31.4636013913
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -194.214461523964331
|
||
@@ 1 2 -194.191679485831855
|
||
@@ 1 3 -193.568659182790782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3919 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3423 % / 0.2658 %
|
||
|
||
||T1||/||T2|| : 12.7846
|
||
|
||
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 | 113 | | 0.700213 |
|
||
| 7 7 | 1 1 | 128 | | 0.700213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.041210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199391
|
||
|
||
|
||
Printed all double excitations greater than 0.015596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1787 % / 0.5450 %
|
||
|
||
||T1||/||T2|| : 11.7121
|
||
|
||
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 | 113 | | 0.702422 |
|
||
| 7 7 | 1 1 | 128 | | -0.702422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.047265 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.017026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199275
|
||
|
||
|
||
Printed all double excitations greater than 0.017014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5419 % / 1.1716 %
|
||
|
||
||T1||/||T2|| : 7.5736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.511588 |
|
||
| 5 5 | 1 1 | 85 | | -0.831892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 113 85 | (+) 6413 | -0.029225 |
|
||
| 6 5 6 5 | 1 1 1 1 | 113 85 | (-) 6413 | -0.045739 |
|
||
| 7 5 7 5 | 1 1 1 1 | 128 85 | (+) 8213 | -0.029225 |
|
||
| 7 5 7 5 | 1 1 1 1 | 128 85 | (-) 8213 | -0.045739 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.029879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198279
|
||
|
||
|
||
Printed all double excitations greater than 0.026180
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
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 0.2196948902 5.9782020657
|
||
2 0.8653464463 23.5472746256
|
||
3 1.1926133319 32.4526595874
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.505230403457688
|
||
@@ 2 2 -193.859578847317749
|
||
@@ 2 3 -193.532311961769096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8376 %
|
||
|
||
Double Excitation Contribution : 4.1624 %
|
||
|
||
||T1||/||T2|| : 4.7984
|
||
|
||
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 | 81 | | 0.976429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.098636 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.119526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.195793
|
||
|
||
Printed all double excitations greater than 0.040804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3312 %
|
||
|
||
Double Excitation Contribution : 4.6688 %
|
||
|
||
||T1||/||T2|| : 4.5187
|
||
|
||
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 | 82 | | -0.973547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.108685 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.086002 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.077021 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.044628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.195275
|
||
|
||
Printed all double excitations greater than 0.043215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0570 %
|
||
|
||
Double Excitation Contribution : 97.9430 %
|
||
|
||
||T1||/||T2|| : 0.1449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.139990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.436434 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.229676 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.839648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.028684
|
||
|
||
Printed all double excitations greater than 0.197932
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
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 0.2067043896 5.6247125620
|
||
2 0.8431890351 22.9443407955
|
||
3 1.1920622537 32.4376639872
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.518220904086292
|
||
@@ 2 2 -193.881736258549097
|
||
@@ 2 3 -193.532863039953725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3908 % / 0.8877 %
|
||
|
||
||T1||/||T2|| : 8.7871
|
||
|
||
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 | 81 | | 0.988713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.041608 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.049172 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.050244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
|
||
Printed all double excitations greater than 0.022615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3846 % / 0.8993 %
|
||
|
||
||T1||/||T2|| : 8.7686
|
||
|
||
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 | 82 | | 0.987003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | -0.042777 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | 0.034358 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | -0.042650 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.023348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198712
|
||
|
||
|
||
Printed all double excitations greater than 0.022662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5155 % / 83.9821 %
|
||
|
||
||T1||/||T2|| : 0.4283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.388507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.625408 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.664579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.078746
|
||
|
||
|
||
Printed all double excitations greater than 0.183845
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
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 0.2196946693 5.9781960562
|
||
2 0.8653467625 23.5472832285
|
||
3 1.1926133294 32.4526595202
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.505230624304431
|
||
@@ 3 2 -193.859578531164885
|
||
@@ 3 3 -193.532311964241018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8376 %
|
||
|
||
Double Excitation Contribution : 4.1624 %
|
||
|
||
||T1||/||T2|| : 4.7984
|
||
|
||
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 | 89 | | 0.976429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.098636 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.119523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.195793
|
||
|
||
Printed all double excitations greater than 0.040804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3314 %
|
||
|
||
Double Excitation Contribution : 4.6686 %
|
||
|
||
||T1||/||T2|| : 4.5188
|
||
|
||
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 | 90 | | -0.973548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.108683 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.086000 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.044628 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.077021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.195276
|
||
|
||
Printed all double excitations greater than 0.043214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0569 %
|
||
|
||
Double Excitation Contribution : 97.9431 %
|
||
|
||
||T1||/||T2|| : 0.1449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.139989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.229664 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.436416 |
|
||
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.839659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.028684
|
||
|
||
Printed all double excitations greater than 0.197932
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
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 0.2067045018 5.6247156164
|
||
2 0.8431870310 22.9442862609
|
||
3 1.1920621411 32.4376609243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.518220791840747
|
||
@@ 3 2 -193.881738262658530
|
||
@@ 3 3 -193.532863152513613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3908 % / 0.8877 %
|
||
|
||
||T1||/||T2|| : 8.7871
|
||
|
||
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 | 89 | | 0.988713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.049171 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.050245 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.041608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
|
||
Printed all double excitations greater than 0.022615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3846 % / 0.8994 %
|
||
|
||
||T1||/||T2|| : 8.7682
|
||
|
||
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 | 90 | | 0.987002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | -0.042776 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.023357 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | -0.042652 |
|
||
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | -0.034356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198712
|
||
|
||
|
||
Printed all double excitations greater than 0.022663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.4980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5174 % / 83.9846 %
|
||
|
||
||T1||/||T2|| : 0.4283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.388455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.623897 |
|
||
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.666133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.078735
|
||
|
||
|
||
Printed all double excitations greater than 0.183850
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5516203585 15.0103535140
|
||
2 0.5548387316 15.0979299010
|
||
3 1.0968388725 29.8465039748
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -194.173304935110963
|
||
@@ 4 2 -194.170086562008180
|
||
@@ 4 3 -193.628086421185458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4744 %
|
||
|
||
Double Excitation Contribution : 2.5256 %
|
||
|
||
||T1||/||T2|| : 6.2125
|
||
|
||
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 | 70 | | -0.696558 |
|
||
| 7 6 | 1 1 | 55 | | 0.696558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.052723 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.052723 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052723 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.052723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.197458
|
||
|
||
Printed all double excitations greater than 0.031784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9659 %
|
||
|
||
Double Excitation Contribution : 3.0341 %
|
||
|
||
||T1||/||T2|| : 5.6532
|
||
|
||
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 | 70 | | 0.695051 |
|
||
| 7 6 | 1 1 | 55 | | 0.695051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.060957 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.054932 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.060957 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.054932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.196943
|
||
|
||
Printed all double excitations greater than 0.034837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0818 %
|
||
|
||
Double Excitation Contribution : 99.9182 %
|
||
|
||
||T1||/||T2|| : 0.0286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.019378 |
|
||
| 7 6 | 1 1 | 55 | | -0.019378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.999477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.005721
|
||
|
||
Printed all double excitations greater than 0.199918
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5332458078 14.5103565546
|
||
2 0.5505123384 14.9802027528
|
||
3 1.0968368771 29.8464496787
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -194.191679485830804
|
||
@@ 4 2 -194.174412955230281
|
||
@@ 4 3 -193.628088416527845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1787 % / 0.5450 %
|
||
|
||
||T1||/||T2|| : 11.7121
|
||
|
||
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 | 70 | | 0.702422 |
|
||
| 7 6 | 1 1 | 55 | | 0.702422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.025137 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.022128 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.025137 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.022128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199275
|
||
|
||
|
||
Printed all double excitations greater than 0.017014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1873 % / 0.6941 %
|
||
|
||
||T1||/||T2|| : 10.6046
|
||
|
||
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 | 70 | | -0.702451 |
|
||
| 7 6 | 1 1 | 55 | | 0.702451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.029613 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.023527 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.029613 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199117
|
||
|
||
|
||
Printed all double excitations greater than 0.018776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 99.6731 %
|
||
|
||
||T1||/||T2|| : 0.0572
|
||
|
||
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 | 70 | | 0.038600 |
|
||
| 7 6 | 1 1 | 55 | | -0.038600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.998273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.011421
|
||
|
||
|
||
Printed all double excitations greater than 0.199674
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
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 0.2079121338 5.6575769539
|
||
2 0.2317417758 6.3060144983
|
||
3 1.1540407334 31.4030457893
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.517013159869578
|
||
@@ 5 2 -194.493183517857432
|
||
@@ 5 3 -193.570884560282735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8277 %
|
||
|
||
Double Excitation Contribution : 3.1723 %
|
||
|
||
||T1||/||T2|| : 5.5247
|
||
|
||
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 | 114 | | -0.694458 |
|
||
| 3 7 | 1 1 | 129 | | 0.694459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.047327 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.078696 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.047328 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.078696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.196802
|
||
|
||
Printed all double excitations greater than 0.035622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3406 %
|
||
|
||
Double Excitation Contribution : 3.6594 %
|
||
|
||
||T1||/||T2|| : 5.1310
|
||
|
||
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 | 114 | | 0.692754 |
|
||
| 3 7 | 1 1 | 129 | | 0.692753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.064415 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.080631 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.064416 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.080631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.196307
|
||
|
||
Printed all double excitations greater than 0.038259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3761 %
|
||
|
||
Double Excitation Contribution : 95.6239 %
|
||
|
||
||T1||/||T2|| : 0.2139
|
||
|
||
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 | 87 | | 0.156778 |
|
||
| 5 1 | 1 2 | 29 | | -0.129029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.690604 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.690624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
Printed all single excitations greater than 0.041838
|
||
|
||
Printed all double excitations greater than 0.195575
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
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 0.1787598608 4.8643032534
|
||
2 0.1980767117 5.3899415043
|
||
3 1.1529647703 31.3737673463
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.546165432843907
|
||
@@ 5 2 -194.526848581970086
|
||
@@ 5 3 -193.571960523298372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3039 % / 0.5622 %
|
||
|
||
||T1||/||T2|| : 10.6987
|
||
|
||
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 | 114 | | 0.700701 |
|
||
| 3 7 | 1 1 | 129 | | 0.700699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.026902 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.023216 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.027238 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.023216 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027238 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.026903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199132
|
||
|
||
|
||
Printed all double excitations greater than 0.018613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0486 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2652 % / 0.6862 %
|
||
|
||
||T1||/||T2|| : 10.2035
|
||
|
||
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 | 114 | | -0.701818 |
|
||
| 3 7 | 1 1 | 129 | | 0.701822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021745 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.031404 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027754 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.031404 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027754 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.021745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199046
|
||
|
||
|
||
Printed all double excitations greater than 0.019508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.1695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2955 % / 26.5350 %
|
||
|
||
||T1||/||T2|| : 1.6514
|
||
|
||
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 | 87 | | -0.764669 |
|
||
| 5 1 | 1 2 | 29 | | 0.359031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.358770 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.358772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.171078
|
||
|
||
|
||
Printed all double excitations greater than 0.103596
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2230341997 6.0690692996
|
||
2 0.3648499133 9.9280711708
|
||
3 0.8923717868 24.2826715487
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.501891093953674
|
||
@@ 6 2 -194.360075380301055
|
||
@@ 6 3 -193.832553506842004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7577 %
|
||
|
||
Double Excitation Contribution : 3.2423 %
|
||
|
||
||T1||/||T2|| : 5.4628
|
||
|
||
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 | 82 | | 0.967290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.093635 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.075210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.196731
|
||
|
||
Printed all double excitations greater than 0.036013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4159 %
|
||
|
||
Double Excitation Contribution : 3.5841 %
|
||
|
||
||T1||/||T2|| : 5.1866
|
||
|
||
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 | 83 | | 0.964985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.099088 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.084555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.196383
|
||
|
||
Printed all double excitations greater than 0.037863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0989 %
|
||
|
||
Double Excitation Contribution : 1.9011 %
|
||
|
||
||T1||/||T2|| : 7.1833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 84 | | -0.699925 |
|
||
| 4 7 | 1 1 | 109 | | 0.699911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 17 1 1 | 67 47 | 6645 | 0.007640 |
|
||
| 1 1 5 2 | 8 16 1 1 | 94 46 | 6529 | -0.012696 |
|
||
| 1 1 5 2 | 6 17 1 1 | 92 47 | 6670 | -0.005919 |
|
||
| 2 1 6 2 | 6 16 1 1 | 119 46 | 6554 | 0.009953 |
|
||
| 1 4 5 3 | 5 2 1 1 | 91 59 | 8385 | 0.005919 |
|
||
| 2 4 6 3 | 5 1 1 1 | 118 58 | 8269 | -0.009953 |
|
||
| 2 4 6 3 | 3 2 1 1 | 116 59 | 8410 | -0.007640 |
|
||
| 3 4 7 3 | 15 1 1 1 | 143 58 | 8294 | 0.012696 |
|
||
| 5 6 1 5 | 24 6 1 1 | 24 71 | 10034 | -0.008572 |
|
||
| 5 6 1 5 | 21 8 1 1 | 21 73 | 10317 | 0.008456 |
|
||
| 5 6 1 5 | 6 9 2 1 | 34 74 | 10473 | -0.005861 |
|
||
| 6 6 2 5 | 3 9 1 1 | 59 74 | 10498 | 0.005861 |
|
||
| 7 6 3 5 | 4 7 1 1 | 75 72 | 10228 | -0.005584 |
|
||
| 1 6 5 5 | 2 7 1 1 | 88 72 | 10241 | -0.008824 |
|
||
| 1 6 5 5 | 27 7 1 1 | 113 72 | 10266 | -0.008824 |
|
||
| 2 6 6 5 | 8 7 1 1 | 121 72 | 10274 | -0.007252 |
|
||
| 3 6 7 5 | 14 5 1 1 | 142 70 | 10009 | 0.008572 |
|
||
| 3 6 7 5 | 11 7 1 1 | 139 72 | 10292 | 0.008456 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.018821 |
|
||
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.013169 |
|
||
| 5 5 1 6 | 8 13 2 1 | 36 93 | 13192 | -0.017967 |
|
||
| 5 5 1 6 | 9 14 1 1 | 9 94 | 13308 | -0.014684 |
|
||
| 5 5 1 6 | 7 15 1 1 | 7 95 | 13449 | 0.009883 |
|
||
| 5 5 1 6 | 6 25 2 1 | 34 105 | 14906 | -0.005571 |
|
||
| 5 5 1 6 | 6 27 1 1 | 6 107 | 15164 | -0.009883 |
|
||
| 5 5 1 6 | 4 28 1 1 | 4 108 | 15305 | 0.006363 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.018844 |
|
||
| 6 5 2 6 | 2 25 1 1 | 58 105 | 14930 | 0.013169 |
|
||
| 6 5 2 6 | 2 26 1 1 | 58 106 | 15073 | 0.014685 |
|
||
| 6 5 2 6 | 15 27 1 1 | 71 107 | 15229 | -0.007044 |
|
||
| 7 5 3 6 | 3 14 1 1 | 74 94 | 13373 | -0.015935 |
|
||
| 7 5 3 6 | 14 25 1 1 | 85 105 | 14957 | 0.017965 |
|
||
| 1 5 5 6 | 13 14 1 1 | 99 94 | 13398 | 0.006519 |
|
||
| 1 5 5 6 | 12 15 1 1 | 98 95 | 13540 | 0.006212 |
|
||
| 1 5 5 6 | 12 26 1 1 | 98 106 | 15113 | -0.006519 |
|
||
| 1 5 5 6 | 10 27 1 1 | 96 107 | 15254 | -0.007044 |
|
||
| 2 5 6 6 | 15 12 1 1 | 128 92 | 13141 | 0.005570 |
|
||
| 2 5 6 6 | 10 15 1 1 | 123 95 | 13565 | 0.006212 |
|
||
| 2 5 6 6 | 10 26 1 1 | 123 106 | 15138 | 0.015935 |
|
||
| 2 5 6 6 | 9 27 1 1 | 122 107 | 15280 | 0.006363 |
|
||
| 3 5 7 6 | 8 16 1 1 | 136 96 | 13721 | -0.007098 |
|
||
| 5 8 1 7 | 14 1 2 1 | 42 109 | 15486 | 0.007098 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.007900 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.007895 |
|
||
| 6 5 1 5 | 9 19 1 1 | 9 103 | 28429 | 0.008890 |
|
||
| 6 5 1 5 | 10 19 1 1 | 10 103 | 28430 | 0.006826 |
|
||
| 6 5 1 5 | 11 19 1 1 | 11 103 | 28431 | -0.007672 |
|
||
| 6 5 1 5 | 9 19 2 1 | 24 103 | 28444 | 0.007947 |
|
||
| 6 5 1 5 | 10 19 2 1 | 25 103 | 28445 | 0.006701 |
|
||
| 6 5 1 5 | 11 19 2 1 | 26 103 | 28446 | -0.007355 |
|
||
| 5 5 2 5 | 9 19 1 1 | 39 103 | 28459 | -0.008001 |
|
||
| 5 5 2 5 | 10 19 1 1 | 40 103 | 28460 | -0.008304 |
|
||
| 5 5 2 5 | 13 19 1 1 | 43 103 | 28463 | -0.007426 |
|
||
| 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | -0.026990 |
|
||
| 2 5 5 5 | 2 19 1 1 | 68 103 | 28488 | 0.009817 |
|
||
| 2 5 5 5 | 3 19 1 1 | 69 103 | 28489 | 0.012283 |
|
||
| 2 5 5 5 | 15 25 1 1 | 81 109 | 29197 | 0.008673 |
|
||
| 1 5 6 5 | 17 18 1 1 | 98 102 | 28402 | 0.014057 |
|
||
| 1 5 6 5 | 19 18 1 1 | 100 102 | 28404 | -0.009527 |
|
||
| 1 5 6 5 | 21 18 1 1 | 102 102 | 28406 | -0.008740 |
|
||
| 1 5 6 5 | 1 19 1 1 | 82 103 | 28502 | -0.022170 |
|
||
| 1 5 6 5 | 2 19 1 1 | 83 103 | 28503 | 0.007008 |
|
||
| 1 5 6 5 | 3 19 1 1 | 84 103 | 28504 | 0.008589 |
|
||
| 1 5 6 5 | 15 25 1 1 | 96 109 | 29212 | 0.007334 |
|
||
| 6 7 1 7 | 6 7 2 1 | 21 134 | 32037 | 0.022167 |
|
||
| 6 7 1 7 | 7 7 2 1 | 22 134 | 32038 | -0.007008 |
|
||
| 6 7 1 7 | 8 7 2 1 | 23 134 | 32039 | -0.008589 |
|
||
| 5 7 2 7 | 22 6 1 1 | 52 133 | 31952 | -0.014057 |
|
||
| 5 7 2 7 | 24 6 1 1 | 54 133 | 31954 | -0.009527 |
|
||
| 5 7 2 7 | 26 6 1 1 | 56 133 | 31956 | 0.008741 |
|
||
| 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.026988 |
|
||
| 5 7 2 7 | 7 7 1 1 | 37 134 | 32053 | -0.009817 |
|
||
| 5 7 2 7 | 8 7 1 1 | 38 134 | 32054 | -0.012283 |
|
||
| 5 7 2 7 | 17 8 1 1 | 47 135 | 32179 | -0.007334 |
|
||
| 8 7 3 7 | 4 8 1 1 | 62 135 | 32194 | -0.008674 |
|
||
| 2 7 5 7 | 13 6 1 1 | 79 133 | 31979 | -0.007946 |
|
||
| 2 7 5 7 | 14 6 1 1 | 80 133 | 31980 | -0.006701 |
|
||
| 2 7 5 7 | 15 6 1 1 | 81 133 | 31981 | 0.007355 |
|
||
| 1 7 6 7 | 13 6 1 1 | 94 133 | 31994 | -0.008890 |
|
||
| 1 7 6 7 | 14 6 1 1 | 95 133 | 31995 | -0.006826 |
|
||
| 1 7 6 7 | 15 6 1 1 | 96 133 | 31996 | 0.007672 |
|
||
| 4 7 7 7 | 1 6 1 1 | 109 133 | 32009 | 0.008001 |
|
||
| 4 7 7 7 | 2 6 1 1 | 110 133 | 32010 | 0.008305 |
|
||
| 4 7 7 7 | 5 6 1 1 | 113 133 | 32013 | 0.007426 |
|
||
| 7 7 1 6 | 6 12 1 1 | 6 66 | 40606 | 0.007901 |
|
||
| 4 7 6 6 | 4 5 1 1 | 85 59 | 39873 | 0.009527 |
|
||
| 1 7 7 6 | 18 11 1 1 | 107 65 | 40591 | 0.007896 |
|
||
| 1 7 7 6 | 24 12 1 1 | 113 66 | 40713 | -0.009527 |
|
||
| 8 1 1 3 | 1 27 1 1 | 1 65 | 48181 | -0.008824 |
|
||
| 7 1 2 3 | 10 27 1 1 | 26 65 | 48206 | 0.007252 |
|
||
| 6 1 3 3 | 10 27 1 1 | 41 65 | 48221 | -0.008456 |
|
||
| 4 1 5 3 | 6 27 1 1 | 52 65 | 48232 | 0.008456 |
|
||
| 3 1 6 3 | 10 26 1 1 | 64 64 | 48160 | 0.005584 |
|
||
| 2 1 7 3 | 6 26 1 1 | 75 64 | 48171 | 0.008824 |
|
||
| 8 7 1 5 | 4 13 1 1 | 4 78 | 49276 | -0.006626 |
|
||
| 8 7 1 5 | 7 15 1 1 | 7 80 | 49447 | 0.007044 |
|
||
| 7 7 2 5 | 1 15 1 1 | 17 80 | 49457 | -0.007045 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.018843 |
|
||
| 4 7 5 5 | 8 11 1 1 | 54 76 | 49158 | 0.013173 |
|
||
| 3 7 6 5 | 2 11 1 1 | 56 76 | 49160 | -0.008959 |
|
||
| 3 7 6 5 | 15 13 1 1 | 69 78 | 49341 | -0.005909 |
|
||
| 3 7 6 5 | 3 15 1 1 | 57 80 | 49497 | -0.006363 |
|
||
| 3 7 6 5 | 14 15 1 1 | 68 80 | 49508 | 0.006363 |
|
||
| 7 5 2 7 | 5 9 1 1 | 21 97 | 50889 | 0.008960 |
|
||
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | 0.018865 |
|
||
| 7 5 2 7 | 14 9 1 1 | 30 97 | 50898 | 0.013172 |
|
||
| 6 5 3 7 | 4 11 1 1 | 35 99 | 51071 | 0.005909 |
|
||
| 6 5 3 7 | 2 13 1 1 | 33 101 | 51237 | 0.006212 |
|
||
| 6 5 3 7 | 13 13 1 1 | 44 101 | 51248 | -0.006212 |
|
||
| 4 5 5 7 | 7 10 1 1 | 53 98 | 51005 | 0.006626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.198090
|
||
|
||
Printed all double excitations greater than 0.005515
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
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 0.2047665351 5.5719808596
|
||
2 0.3609875605 9.8229712042
|
||
3 0.8719483936 23.7269227484
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.520158758552327
|
||
@@ 6 2 -194.363937733125312
|
||
@@ 6 3 -193.852976900079852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 0.6601 %
|
||
|
||
||T1||/||T2|| : 10.2430
|
||
|
||
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 | 82 | | 0.979989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.039159 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.030998 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.037399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.019433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3651 % / 0.8244 %
|
||
|
||
||T1||/||T2|| : 9.1140
|
||
|
||
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 | 83 | | 0.978579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.046406 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.038073 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.042626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1702 % / 0.3941 %
|
||
|
||
||T1||/||T2|| : 13.2745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 84 | | 0.702241 |
|
||
| 4 7 | 1 1 | 109 | | 0.702241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.003814 |
|
||
| 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | 0.006319 |
|
||
| 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | 0.004932 |
|
||
| 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | 0.004253 |
|
||
| 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | 0.004958 |
|
||
| 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | -0.003802 |
|
||
| 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | 0.006345 |
|
||
| 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | -0.003937 |
|
||
| 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | 0.004112 |
|
||
| 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | 0.003396 |
|
||
| 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | -0.004340 |
|
||
| 2 6 6 5 | 8 7 1 1 | 121 72 | (-) 10274 | -0.003586 |
|
||
| 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | -0.003937 |
|
||
| 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004248 |
|
||
| 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | 0.003950 |
|
||
| 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | -0.004290 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.004373 |
|
||
| 5 5 1 6 | 7 15 1 1 | 7 95 | (+) 13449 | 0.004241 |
|
||
| 5 5 1 6 | 7 15 1 1 | 7 95 | (-) 13449 | 0.004875 |
|
||
| 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | -0.003529 |
|
||
| 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | 0.003483 |
|
||
| 5 5 1 6 | 6 27 1 1 | 6 107 | (-) 15164 | 0.004892 |
|
||
| 5 5 1 6 | 3 27 2 1 | 31 107 | (-) 15189 | 0.005524 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.008238 |
|
||
| 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | -0.006706 |
|
||
| 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | 0.003519 |
|
||
| 7 5 3 6 | 3 14 1 1 | 74 94 | (+) 13373 | 0.004099 |
|
||
| 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | 0.003437 |
|
||
| 1 5 5 6 | 13 14 1 1 | 99 94 | (-) 13398 | 0.003233 |
|
||
| 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.005851 |
|
||
| 1 5 5 6 | 12 26 1 1 | 98 106 | (-) 15113 | 0.003239 |
|
||
| 2 5 6 6 | 12 14 1 1 | 125 94 | (-) 13424 | 0.005508 |
|
||
| 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.005077 |
|
||
| 2 5 6 6 | 10 15 1 1 | 123 95 | (-) 13565 | 0.003142 |
|
||
| 2 5 6 6 | 9 27 1 1 | 122 107 | (-) 15280 | -0.003176 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.005125 |
|
||
| 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | 0.004615 |
|
||
| 6 5 1 5 | 10 19 1 1 | 10 103 | (-) 28430 | 0.003401 |
|
||
| 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.003874 |
|
||
| 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | 0.003943 |
|
||
| 6 5 1 5 | 10 19 2 1 | 25 103 | (-) 28445 | 0.003324 |
|
||
| 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.003648 |
|
||
| 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | -0.003869 |
|
||
| 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.003978 |
|
||
| 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | -0.003612 |
|
||
| 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | -0.014880 |
|
||
| 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.003930 |
|
||
| 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | 0.003407 |
|
||
| 2 5 5 5 | 15 25 1 1 | 81 109 | (-) 29197 | 0.003340 |
|
||
| 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | -0.004601 |
|
||
| 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | 0.006910 |
|
||
| 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.004380 |
|
||
| 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | 0.009181 |
|
||
| 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | -0.010973 |
|
||
| 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.003170 |
|
||
| 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.003485 |
|
||
| 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | -0.003912 |
|
||
| 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | 0.004264 |
|
||
| 1 5 6 5 | 15 25 1 1 | 96 109 | (+) 29212 | -0.003566 |
|
||
| 1 5 6 5 | 15 25 1 1 | 96 109 | (-) 29212 | 0.003666 |
|
||
| 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | -0.010921 |
|
||
| 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | 0.003483 |
|
||
| 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | 0.004288 |
|
||
| 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | -0.004601 |
|
||
| 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | 0.006910 |
|
||
| 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | 0.004752 |
|
||
| 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | -0.004380 |
|
||
| 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | -0.014932 |
|
||
| 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | 0.003931 |
|
||
| 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | 0.003384 |
|
||
| 5 7 2 7 | 17 8 1 1 | 47 135 | (-) 32179 | 0.003682 |
|
||
| 8 7 3 7 | 4 8 1 1 | 62 135 | (-) 32194 | 0.003324 |
|
||
| 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | 0.004196 |
|
||
| 2 7 5 7 | 14 6 1 1 | 80 133 | (-) 31980 | 0.003393 |
|
||
| 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | -0.003683 |
|
||
| 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | 0.004363 |
|
||
| 1 7 6 7 | 14 6 1 1 | 95 133 | (-) 31995 | 0.003332 |
|
||
| 1 7 6 7 | 15 6 1 1 | 96 133 | (+) 31996 | -0.004095 |
|
||
| 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | -0.003839 |
|
||
| 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | -0.003869 |
|
||
| 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | -0.003978 |
|
||
| 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | -0.003612 |
|
||
| 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | -0.009181 |
|
||
| 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | 0.003170 |
|
||
| 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | 0.003912 |
|
||
| 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | -0.005856 |
|
||
| 1 7 7 6 | 25 6 1 1 | 114 60 | (+) 40018 | 0.003566 |
|
||
| 1 7 7 6 | 18 11 1 1 | 107 65 | (-) 40591 | -0.003907 |
|
||
| 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | -0.004752 |
|
||
| 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | -0.004253 |
|
||
| 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | -0.005165 |
|
||
| 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | 0.004340 |
|
||
| 7 1 2 3 | 10 27 1 1 | 26 65 | (-) 48206 | -0.003586 |
|
||
| 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.003950 |
|
||
| 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | -0.004248 |
|
||
| 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | -0.004112 |
|
||
| 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | -0.004290 |
|
||
| 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | 0.003396 |
|
||
| 8 7 1 5 | 4 13 1 1 | 4 78 | (-) 49276 | -0.003169 |
|
||
| 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | 0.003529 |
|
||
| 6 7 3 5 | 5 14 1 1 | 36 79 | (+) 49392 | -0.004241 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.010713 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.009422 |
|
||
| 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | -0.006505 |
|
||
| 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | 0.006842 |
|
||
| 3 7 6 5 | 2 11 1 1 | 56 76 | (-) 49160 | -0.004636 |
|
||
| 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | -0.005077 |
|
||
| 3 7 6 5 | 14 15 1 1 | 68 80 | (-) 49508 | 0.003142 |
|
||
| 7 5 2 7 | 5 9 1 1 | 21 97 | (-) 50889 | -0.003654 |
|
||
| 7 5 2 7 | 13 9 1 1 | 29 97 | (-) 50897 | -0.005556 |
|
||
| 6 5 3 7 | 2 13 1 1 | 33 101 | (-) 51237 | -0.003176 |
|
||
| 4 5 5 7 | 7 10 1 1 | 53 98 | (-) 51005 | -0.003121 |
|
||
| 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | 0.003519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199435
|
||
|
||
|
||
Printed all double excitations greater than 0.003005
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2230342111 6.0690696113
|
||
2 0.3648498871 9.9280704578
|
||
3 0.8923715459 24.2826649936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.501891082500322
|
||
@@ 7 2 -194.360075406503142
|
||
@@ 7 3 -193.832553747736426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7577 %
|
||
|
||
Double Excitation Contribution : 3.2423 %
|
||
|
||
||T1||/||T2|| : 5.4628
|
||
|
||
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 | 90 | | 0.967290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.093635 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.075210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.196731
|
||
|
||
Printed all double excitations greater than 0.036013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4159 %
|
||
|
||
Double Excitation Contribution : 3.5841 %
|
||
|
||
||T1||/||T2|| : 5.1866
|
||
|
||
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 | 91 | | 0.964985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.084554 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.099088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.196383
|
||
|
||
Printed all double excitations greater than 0.037863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0989 %
|
||
|
||
Double Excitation Contribution : 1.9011 %
|
||
|
||
||T1||/||T2|| : 7.1833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 92 | | -0.699917 |
|
||
| 4 6 | 1 1 | 82 | | -0.699919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 9 9 1 1 | 65 47 | 6643 | 0.007640 |
|
||
| 7 1 3 3 | 4 9 1 1 | 75 47 | 6653 | 0.005919 |
|
||
| 1 1 5 3 | 6 8 1 1 | 92 46 | 6527 | -0.012696 |
|
||
| 1 1 5 3 | 16 8 1 1 | 102 46 | 6537 | -0.009953 |
|
||
| 1 1 5 3 | 3 21 1 1 | 89 59 | 8383 | 0.005919 |
|
||
| 1 1 5 3 | 13 21 1 1 | 99 59 | 8393 | 0.007640 |
|
||
| 2 1 6 3 | 3 20 1 1 | 116 58 | 8267 | -0.009953 |
|
||
| 2 1 6 3 | 13 20 1 1 | 126 58 | 8277 | -0.012696 |
|
||
| 5 7 1 5 | 7 6 1 1 | 7 71 | 10017 | 0.008572 |
|
||
| 5 7 1 5 | 4 8 1 1 | 4 73 | 10300 | -0.008456 |
|
||
| 5 7 1 5 | 4 9 2 1 | 32 74 | 10471 | -0.005861 |
|
||
| 5 7 1 5 | 14 9 2 1 | 42 74 | 10481 | -0.005861 |
|
||
| 7 7 3 5 | 4 7 1 1 | 75 72 | 10228 | -0.005584 |
|
||
| 7 7 3 5 | 15 7 1 1 | 86 72 | 10239 | -0.008824 |
|
||
| 1 7 5 5 | 10 7 1 1 | 96 72 | 10249 | 0.008824 |
|
||
| 2 7 6 5 | 8 7 1 1 | 121 72 | 10274 | -0.007253 |
|
||
| 3 7 7 5 | 12 5 1 1 | 140 70 | 10007 | 0.008572 |
|
||
| 3 7 7 5 | 8 7 1 1 | 136 72 | 10289 | 0.008456 |
|
||
| 5 5 1 7 | 5 5 2 1 | 33 93 | 13189 | -0.017966 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.018845 |
|
||
| 5 5 1 7 | 14 5 2 1 | 42 93 | 13198 | -0.013167 |
|
||
| 5 5 1 7 | 6 6 1 1 | 6 94 | 13305 | -0.014685 |
|
||
| 5 5 1 7 | 17 7 2 1 | 45 95 | 13487 | 0.007044 |
|
||
| 5 5 1 7 | 27 7 2 1 | 55 95 | 13497 | -0.007044 |
|
||
| 5 5 1 7 | 17 17 1 1 | 17 105 | 14889 | 0.005571 |
|
||
| 5 5 1 7 | 13 18 2 1 | 41 106 | 15056 | -0.014685 |
|
||
| 5 5 1 7 | 3 19 1 1 | 3 107 | 15161 | -0.009883 |
|
||
| 5 5 1 7 | 25 21 1 1 | 25 109 | 15469 | -0.007098 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.018844 |
|
||
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | 0.013174 |
|
||
| 6 5 2 7 | 12 17 1 1 | 68 105 | 14940 | -0.017966 |
|
||
| 7 5 3 7 | 1 6 1 1 | 72 94 | 13371 | -0.015935 |
|
||
| 7 5 3 7 | 11 6 1 1 | 82 94 | 13381 | -0.006519 |
|
||
| 1 5 5 7 | 9 7 1 1 | 95 95 | 13537 | -0.006363 |
|
||
| 1 5 5 7 | 20 7 1 1 | 106 95 | 13548 | 0.006363 |
|
||
| 1 5 5 7 | 10 18 1 1 | 96 106 | 15111 | -0.006519 |
|
||
| 1 5 5 7 | 20 18 1 1 | 106 106 | 15121 | -0.015935 |
|
||
| 2 5 6 7 | 13 4 1 1 | 126 92 | 13139 | 0.005571 |
|
||
| 2 5 6 7 | 6 19 1 1 | 119 107 | 15277 | -0.006212 |
|
||
| 3 5 7 7 | 5 6 1 1 | 133 94 | 13432 | -0.009883 |
|
||
| 3 5 7 7 | 6 8 1 1 | 134 96 | 13719 | -0.007098 |
|
||
| 3 5 7 7 | 2 19 1 1 | 130 107 | 15288 | 0.006212 |
|
||
| 6 7 1 6 | 15 6 1 1 | 15 60 | 23447 | -0.007896 |
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | 23462 | -0.007897 |
|
||
| 6 7 1 6 | 6 7 2 1 | 21 61 | 23569 | -0.009527 |
|
||
| 5 6 2 7 | 3 10 1 1 | 33 79 | 25669 | -0.009527 |
|
||
| 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.026988 |
|
||
| 7 5 1 5 | 1 17 2 1 | 16 101 | 37948 | 0.009817 |
|
||
| 7 5 1 5 | 2 17 2 1 | 17 101 | 37949 | 0.012283 |
|
||
| 7 5 1 5 | 15 17 2 1 | 30 101 | 37962 | -0.022169 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.007897 |
|
||
| 8 5 2 5 | 1 17 1 1 | 31 101 | 37963 | 0.007008 |
|
||
| 8 5 2 5 | 2 17 1 1 | 32 101 | 37964 | 0.008589 |
|
||
| 5 5 3 5 | 8 16 1 1 | 46 100 | 37862 | 0.014057 |
|
||
| 5 5 3 5 | 10 16 1 1 | 48 100 | 37864 | -0.009527 |
|
||
| 5 5 3 5 | 12 16 1 1 | 50 100 | 37866 | -0.008741 |
|
||
| 5 5 3 5 | 3 18 1 1 | 41 102 | 38089 | 0.008673 |
|
||
| 5 5 3 5 | 18 18 1 1 | 56 102 | 38104 | 0.007334 |
|
||
| 3 5 5 5 | 7 16 1 1 | 73 100 | 37889 | 0.008890 |
|
||
| 3 5 5 5 | 8 16 1 1 | 74 100 | 37890 | 0.006826 |
|
||
| 3 5 5 5 | 9 16 1 1 | 75 100 | 37891 | -0.007672 |
|
||
| 3 5 5 5 | 8 28 1 1 | 74 112 | 39282 | 0.014057 |
|
||
| 3 5 5 5 | 10 28 1 1 | 76 112 | 39284 | 0.009527 |
|
||
| 3 5 5 5 | 12 28 1 1 | 78 112 | 39286 | -0.008741 |
|
||
| 4 5 6 5 | 7 16 1 1 | 88 100 | 37904 | 0.007947 |
|
||
| 4 5 6 5 | 8 16 1 1 | 89 100 | 37905 | 0.006701 |
|
||
| 1 5 7 5 | 1 16 1 1 | 90 100 | 37906 | -0.007356 |
|
||
| 1 5 7 5 | 14 16 1 1 | 103 100 | 37919 | -0.008001 |
|
||
| 1 5 7 5 | 15 16 1 1 | 104 100 | 37920 | -0.008305 |
|
||
| 1 5 7 5 | 18 16 1 1 | 107 100 | 37923 | -0.007426 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.007899 |
|
||
| 1 5 7 5 | 12 28 1 1 | 101 112 | 39309 | 0.007947 |
|
||
| 1 5 7 5 | 13 28 1 1 | 102 112 | 39310 | 0.006701 |
|
||
| 1 5 7 5 | 14 28 1 1 | 103 112 | 39311 | -0.007356 |
|
||
| 1 5 7 5 | 27 28 1 1 | 116 112 | 39324 | 0.008890 |
|
||
| 7 6 1 6 | 1 1 1 1 | 1 113 | 39325 | 0.006826 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 113 | 39326 | -0.007672 |
|
||
| 7 6 1 6 | 15 1 1 1 | 15 113 | 39339 | -0.008001 |
|
||
| 7 6 1 6 | 1 1 2 1 | 16 113 | 39340 | -0.008305 |
|
||
| 7 6 1 6 | 4 1 2 1 | 19 113 | 39343 | -0.007426 |
|
||
| 5 6 3 6 | 5 1 1 1 | 43 113 | 39367 | -0.022168 |
|
||
| 5 6 3 6 | 6 1 1 1 | 44 113 | 39368 | 0.007008 |
|
||
| 5 6 3 6 | 7 1 1 1 | 45 113 | 39369 | 0.008589 |
|
||
| 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | -0.026987 |
|
||
| 5 6 3 6 | 21 1 1 1 | 59 113 | 39383 | 0.009817 |
|
||
| 5 6 3 6 | 22 1 1 1 | 60 113 | 39384 | 0.012283 |
|
||
| 5 6 3 6 | 19 7 1 1 | 57 119 | 40077 | 0.007334 |
|
||
| 3 6 5 6 | 6 7 1 1 | 72 119 | 40092 | 0.008674 |
|
||
| 7 4 2 3 | 2 8 1 1 | 18 65 | 48198 | -0.008824 |
|
||
| 7 4 2 3 | 10 8 1 1 | 26 65 | 48206 | -0.007253 |
|
||
| 6 4 3 3 | 13 8 1 1 | 44 65 | 48224 | 0.008456 |
|
||
| 3 4 6 3 | 10 7 1 1 | 64 64 | 48160 | -0.005584 |
|
||
| 3 4 6 3 | 15 8 1 1 | 69 65 | 48249 | 0.008456 |
|
||
| 2 4 7 3 | 8 7 1 1 | 77 64 | 48173 | -0.008824 |
|
||
| 8 6 1 5 | 2 14 1 1 | 2 79 | 49358 | -0.005909 |
|
||
| 7 6 2 5 | 5 13 1 1 | 21 78 | 49293 | -0.006626 |
|
||
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | -0.018836 |
|
||
| 6 6 3 5 | 15 11 1 1 | 46 76 | 49150 | -0.013169 |
|
||
| 3 6 6 5 | 6 15 1 1 | 60 80 | 49500 | -0.006212 |
|
||
| 2 6 7 5 | 4 11 1 1 | 73 76 | 49177 | -0.008960 |
|
||
| 8 5 1 6 | 1 1 1 1 | 1 81 | 49525 | -0.006212 |
|
||
| 8 5 1 6 | 2 21 2 1 | 10 101 | 51214 | -0.007044 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.018846 |
|
||
| 7 5 2 6 | 6 17 1 1 | 22 97 | 50890 | -0.013167 |
|
||
| 7 5 2 6 | 8 17 1 1 | 24 97 | 50892 | -0.008960 |
|
||
| 6 5 3 6 | 6 19 1 1 | 37 99 | 51073 | -0.005910 |
|
||
| 6 5 3 6 | 5 21 1 1 | 36 101 | 51240 | 0.006363 |
|
||
| 3 5 6 6 | 2 18 1 1 | 56 98 | 51008 | -0.006626 |
|
||
| 3 5 6 6 | 15 20 1 1 | 69 100 | 51189 | -0.007044 |
|
||
| 3 5 6 6 | 7 21 1 1 | 61 101 | 51265 | 0.006363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.198090
|
||
|
||
Printed all double excitations greater than 0.005515
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
3 8.75484963D-01 2.22859338D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.20476588
|
||
2 0.36098974
|
||
3 0.87548496
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00222859
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2047666019 5.5719826782
|
||
2 0.3609877824 9.8229772408
|
||
3 0.8719511313 23.7269972461
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.520158691720241
|
||
@@ 7 2 -194.363937511282757
|
||
@@ 7 3 -193.852974162338199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0558 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 0.6601 %
|
||
|
||
||T1||/||T2|| : 10.2427
|
||
|
||
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 | 90 | | 0.979989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.031001 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.039164 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.037402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.019434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3651 % / 0.8244 %
|
||
|
||
||T1||/||T2|| : 9.1140
|
||
|
||
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 | 91 | | 0.978579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.038072 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.042625 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.046405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1703 % / 0.3939 %
|
||
|
||
||T1||/||T2|| : 13.2764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 92 | | 0.702606 |
|
||
| 4 6 | 1 1 | 82 | | -0.701876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | 0.003800 |
|
||
| 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.006341 |
|
||
| 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | 0.004960 |
|
||
| 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | -0.003816 |
|
||
| 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.004251 |
|
||
| 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.004929 |
|
||
| 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | 0.006322 |
|
||
| 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.003939 |
|
||
| 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | -0.004250 |
|
||
| 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.003952 |
|
||
| 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004292 |
|
||
| 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.004341 |
|
||
| 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.003398 |
|
||
| 2 7 6 5 | 8 7 1 1 | 121 72 | (-) 10274 | -0.003587 |
|
||
| 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | 0.003934 |
|
||
| 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | 0.004114 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.010734 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.008175 |
|
||
| 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | -0.006509 |
|
||
| 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | 0.006704 |
|
||
| 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.003518 |
|
||
| 5 5 1 7 | 3 19 1 1 | 3 107 | (-) 15161 | -0.004874 |
|
||
| 5 5 1 7 | 14 19 1 1 | 14 107 | (-) 15172 | 0.005510 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.004412 |
|
||
| 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | 0.005853 |
|
||
| 7 5 3 7 | 11 6 1 1 | 82 94 | (-) 13381 | 0.003242 |
|
||
| 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003531 |
|
||
| 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | -0.003481 |
|
||
| 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | 0.005077 |
|
||
| 1 5 5 7 | 20 7 1 1 | 106 95 | (-) 13548 | -0.003174 |
|
||
| 1 5 5 7 | 10 18 1 1 | 96 106 | (-) 15111 | -0.003229 |
|
||
| 1 5 5 7 | 20 18 1 1 | 106 106 | (+) 15121 | 0.004102 |
|
||
| 2 5 6 7 | 9 6 1 1 | 122 94 | (-) 13421 | -0.005521 |
|
||
| 2 5 6 7 | 6 19 1 1 | 119 107 | (-) 15277 | -0.003143 |
|
||
| 3 5 7 7 | 5 6 1 1 | 133 94 | (+) 13432 | 0.004245 |
|
||
| 3 5 7 7 | 5 6 1 1 | 133 94 | (-) 13432 | 0.004893 |
|
||
| 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | 0.003439 |
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (-) 23462 | 0.003904 |
|
||
| 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004751 |
|
||
| 5 7 2 6 | 8 11 1 1 | 38 65 | (+) 24050 | 0.003567 |
|
||
| 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | -0.009184 |
|
||
| 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | 0.003171 |
|
||
| 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.003913 |
|
||
| 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | 0.005854 |
|
||
| 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.014923 |
|
||
| 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | -0.003929 |
|
||
| 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | -0.003382 |
|
||
| 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.009174 |
|
||
| 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.010916 |
|
||
| 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | 0.003168 |
|
||
| 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | -0.003481 |
|
||
| 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | 0.003910 |
|
||
| 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | -0.004285 |
|
||
| 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | 0.004599 |
|
||
| 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | -0.006906 |
|
||
| 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004752 |
|
||
| 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | 0.004377 |
|
||
| 5 5 3 5 | 3 18 1 1 | 41 102 | (-) 38089 | -0.003322 |
|
||
| 5 5 3 5 | 18 18 1 1 | 56 102 | (+) 38104 | 0.003564 |
|
||
| 5 5 3 5 | 18 18 1 1 | 56 102 | (-) 38104 | -0.003679 |
|
||
| 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | -0.004360 |
|
||
| 3 5 5 5 | 8 16 1 1 | 74 100 | (-) 37890 | -0.003330 |
|
||
| 3 5 5 5 | 9 16 1 1 | 75 100 | (+) 37891 | 0.004092 |
|
||
| 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | 0.003836 |
|
||
| 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.004603 |
|
||
| 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.006912 |
|
||
| 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | -0.004382 |
|
||
| 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | -0.004193 |
|
||
| 4 5 6 5 | 8 16 1 1 | 89 100 | (-) 37905 | -0.003391 |
|
||
| 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | 0.003680 |
|
||
| 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | 0.003866 |
|
||
| 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | 0.003975 |
|
||
| 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | 0.003610 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.005124 |
|
||
| 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.003945 |
|
||
| 1 5 7 5 | 13 28 1 1 | 102 112 | (-) 39310 | 0.003326 |
|
||
| 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | -0.003650 |
|
||
| 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.004616 |
|
||
| 7 6 1 6 | 1 1 1 1 | 1 113 | (-) 39325 | 0.003402 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | -0.003875 |
|
||
| 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | -0.003870 |
|
||
| 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | -0.003979 |
|
||
| 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003614 |
|
||
| 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | -0.010977 |
|
||
| 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | 0.003486 |
|
||
| 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004267 |
|
||
| 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | -0.014887 |
|
||
| 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | 0.003931 |
|
||
| 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.003409 |
|
||
| 5 6 3 6 | 19 7 1 1 | 57 119 | (-) 40077 | 0.003668 |
|
||
| 3 6 5 6 | 6 7 1 1 | 72 119 | (-) 40092 | 0.003341 |
|
||
| 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.004255 |
|
||
| 7 4 2 3 | 10 8 1 1 | 26 65 | (-) 48206 | 0.003583 |
|
||
| 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | 0.004246 |
|
||
| 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | -0.004110 |
|
||
| 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | 0.004287 |
|
||
| 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | -0.003948 |
|
||
| 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | -0.003394 |
|
||
| 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.005165 |
|
||
| 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.004338 |
|
||
| 7 6 2 5 | 5 13 1 1 | 21 78 | (-) 49293 | 0.003119 |
|
||
| 6 6 3 5 | 14 11 1 1 | 45 76 | (-) 49149 | 0.005545 |
|
||
| 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | -0.003517 |
|
||
| 4 6 5 5 | 7 14 1 1 | 53 79 | (+) 49409 | 0.004238 |
|
||
| 2 6 7 5 | 4 11 1 1 | 73 76 | (-) 49177 | 0.003652 |
|
||
| 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | -0.005077 |
|
||
| 8 5 1 6 | 1 1 1 1 | 1 81 | (-) 49525 | 0.003174 |
|
||
| 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | -0.003531 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.009385 |
|
||
| 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | -0.006848 |
|
||
| 7 5 2 6 | 8 17 1 1 | 24 97 | (-) 50892 | -0.004638 |
|
||
| 6 5 3 6 | 5 21 1 1 | 36 101 | (-) 51240 | 0.003143 |
|
||
| 3 5 6 6 | 2 18 1 1 | 56 98 | (-) 51008 | -0.003171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199435
|
||
|
||
|
||
Printed all double excitations greater than 0.003004
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2079121225 5.6575766481
|
||
2 0.2134398769 5.8079944966
|
||
3 1.1569175093 31.4813268451
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.517013171108431
|
||
@@ 8 2 -194.511485416719381
|
||
@@ 8 3 -193.568007784326653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8277 %
|
||
|
||
Double Excitation Contribution : 3.1723 %
|
||
|
||
||T1||/||T2|| : 5.5247
|
||
|
||
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 | 70 | | 0.694460 |
|
||
| 3 6 | 1 1 | 55 | | 0.694457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.064917 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.061106 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.064918 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.061106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.196802
|
||
|
||
Printed all double excitations greater than 0.035622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0095 %
|
||
|
||
Double Excitation Contribution : 2.9905 %
|
||
|
||
||T1||/||T2|| : 5.6955
|
||
|
||
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 | 70 | | 0.695067 |
|
||
| 3 6 | 1 1 | 55 | | -0.695035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.065198 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.057518 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.065200 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.057522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.196987
|
||
|
||
Printed all double excitations greater than 0.034586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0860 %
|
||
|
||
Double Excitation Contribution : 99.9140 %
|
||
|
||
||T1||/||T2|| : 0.0293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 3 1 | 72 | | 0.017156 |
|
||
| 3 6 | 1 1 | 55 | | -0.017096 |
|
||
| 3 6 | 2 1 | 56 | | -0.013023 |
|
||
| 3 6 | 3 1 | 57 | | 0.009531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.999544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.005865
|
||
|
||
Printed all double excitations greater than 0.199914
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1980764617 5.3899347028
|
||
2 0.2145995086 5.8395496797
|
||
3 1.1567427446 31.4765712545
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.526848831920347
|
||
@@ 8 2 -194.510325785041289
|
||
@@ 8 3 -193.568182549070542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0486 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2652 % / 0.6861 %
|
||
|
||
||T1||/||T2|| : 10.2035
|
||
|
||
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 | 70 | | 0.701820 |
|
||
| 3 6 | 1 1 | 55 | | 0.701820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.021744 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.030540 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.021744 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.028615 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030540 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199046
|
||
|
||
|
||
Printed all double excitations greater than 0.019508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2849 % / 0.7618 %
|
||
|
||
||T1||/||T2|| : 9.7234
|
||
|
||
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 | 70 | | -0.702033 |
|
||
| 3 6 | 1 1 | 55 | | 0.702033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022227 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.031025 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.022227 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.031030 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.031025 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.031030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1964 %
|
||
|
||
Double Excitation Contribution (+/-): 54.0154 % / 45.7882 %
|
||
|
||
||T1||/||T2|| : 0.0444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.011753 |
|
||
| 2 7 | 3 1 | 72 | | 0.028181 |
|
||
| 3 6 | 1 1 | 55 | | 0.011753 |
|
||
| 3 6 | 3 1 | 57 | | -0.028181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.734946 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.478470 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.478470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.008864
|
||
|
||
|
||
Printed all double excitations greater than 0.199803
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -194.7249252936392736
|
||
Iter. 1: Coupled cluster CCSD energy : -194.7132238151197612
|
||
Iter. 2: Coupled cluster CCSD energy : -194.7181734388932739
|
||
Iter. 3: Coupled cluster CCSD energy : -194.7191716003255522
|
||
Iter. 4: Coupled cluster CCSD energy : -194.7190884775247923
|
||
Iter. 5: Coupled cluster CCSD energy : -194.7190823350401843
|
||
Iter. 6: Coupled cluster CCSD energy : -194.7190822078711676
|
||
Iter. 7: Coupled cluster CCSD energy : -194.7190817515278809
|
||
Iter. 8: Coupled cluster CCSD energy : -194.7190816419806652
|
||
Iter. 9: Coupled cluster CCSD energy : -194.7190816240544677
|
||
Iter. 10: Coupled cluster CCSD energy : -194.7190816137263312
|
||
Iter. 11: Coupled cluster CCSD energy : -194.7190816136946978
|
||
|
||
CCSD energy converged to within 0.10D-07 is -194.719081613695
|
||
Final 2-norm of the CC vector function: 8.46042170D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -194.1846081588
|
||
|
||
Total RSTAR energy: -194.7249252936
|
||
|
||
Total CCSD energy: -194.7190816137
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5511346840 14.9971376380
|
||
2 0.6880652932 18.7232090536
|
||
3 0.6932061785 18.8630996591
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -194.167946929687162
|
||
@@ 1 2 -194.031016320538555
|
||
@@ 1 3 -194.025875435222247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1443 %
|
||
|
||
Double Excitation Contribution : 2.8557 %
|
||
|
||
||T1||/||T2|| : 5.8325
|
||
|
||
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 | 113 | | 0.695539 |
|
||
| 7 7 | 1 1 | 128 | | -0.695539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.063792 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.063792 |
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.057463 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.057463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
Printed all single excitations greater than 0.197124
|
||
|
||
Printed all double excitations greater than 0.033798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.5757 %
|
||
|
||
Double Excitation Contribution : 27.4243 %
|
||
|
||
||T1||/||T2|| : 1.6268
|
||
|
||
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 | 113 | | 0.593869 |
|
||
| 7 7 | 1 1 | 128 | | 0.593869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.223519 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.223519 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.142371 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.142371 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.253868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.170383
|
||
|
||
Printed all double excitations greater than 0.104736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5505 %
|
||
|
||
Double Excitation Contribution : 99.4495 %
|
||
|
||
||T1||/||T2|| : 0.0744
|
||
|
||
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 | 113 | | 0.052389 |
|
||
| 7 7 | 1 1 | 128 | | -0.052390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.350083 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.350082 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.475286 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.258368 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.475285 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.258367 |
|
||
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.217428 |
|
||
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.217428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.014839
|
||
|
||
Printed all double excitations greater than 0.199449
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5072177671 13.8020975398
|
||
2 0.5302708316 14.4294033345
|
||
3 0.7252857210 19.7360284168
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -194.211863846553030
|
||
@@ 1 2 -194.188810782077127
|
||
@@ 1 3 -193.993795892668714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4148 % / 0.2475 %
|
||
|
||
||T1||/||T2|| : 12.2464
|
||
|
||
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 | 113 | | 0.699760 |
|
||
| 7 7 | 1 1 | 128 | | 0.699760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.042407 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.030479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.016277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1371 % / 0.7377 %
|
||
|
||
||T1||/||T2|| : 10.6447
|
||
|
||
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 | 113 | | 0.701705 |
|
||
| 7 7 | 1 1 | 128 | | -0.701705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.050242 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.040680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199123
|
||
|
||
|
||
Printed all double excitations greater than 0.018706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0105 % / 99.8252 %
|
||
|
||
||T1||/||T2|| : 0.0406
|
||
|
||
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 | 113 | | 0.028021 |
|
||
| 7 7 | 1 1 | 128 | | -0.028021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.970774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.008105
|
||
|
||
|
||
Printed all double excitations greater than 0.199836
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.2284399527 6.2161673222
|
||
2 0.7203044384 19.6004808218
|
||
3 0.8184623414 22.2714932320
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.490641660982106
|
||
@@ 2 2 -193.998777175280509
|
||
@@ 2 3 -193.900619272338190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1724 %
|
||
|
||
Double Excitation Contribution : 3.8276 %
|
||
|
||
||T1||/||T2|| : 5.0126
|
||
|
||
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 | 81 | | 0.977661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.085649 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.115666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.196135
|
||
|
||
Printed all double excitations greater than 0.039129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0170 %
|
||
|
||
Double Excitation Contribution : 99.9830 %
|
||
|
||
||T1||/||T2|| : 0.0130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.005666 |
|
||
| 5 6 | 1 1 | 81 | | -0.009374 |
|
||
| 5 6 | 2 1 | 82 | | 0.005888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.291113 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.428253 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.783842 |
|
||
| 3 3 6 5 | 1 10 1 1 | 55 76 | 49159 | -0.201048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.002604
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.9266 %
|
||
|
||
Double Excitation Contribution : 85.0734 %
|
||
|
||
||T1||/||T2|| : 0.4189
|
||
|
||
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 | 82 | | 0.382666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.701019 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.444040 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.285155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.077270
|
||
|
||
Printed all double excitations greater than 0.184470
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.2139935367 5.8230603458
|
||
2 0.6766232670 18.4118556827
|
||
3 0.7033720880 19.1397281288
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.505088076987306
|
||
@@ 2 2 -194.042458346731564
|
||
@@ 2 3 -194.015709525706455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2715 % / 0.8127 %
|
||
|
||
||T1||/||T2|| : 9.5516
|
||
|
||
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 | 81 | | 0.988977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.033471 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.044438 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.048920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198913
|
||
|
||
|
||
Printed all double excitations greater than 0.020825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0124 %
|
||
|
||
Double Excitation Contribution (+/-): 49.4003 % / 50.5872 %
|
||
|
||
||T1||/||T2|| : 0.0111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.006230 |
|
||
| 2 1 | 1 2 | 16 | | -0.003997 |
|
||
| 5 6 | 1 1 | 81 | | -0.003660 |
|
||
| 5 6 | 2 1 | 82 | | 0.007098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.510230 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.663419 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.226956 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.363226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
|
||
Printed all single excitations greater than 0.002230
|
||
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0221 % / 99.9766 %
|
||
|
||
||T1||/||T2|| : 0.0036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 4 1 | 84 | | 0.002433 |
|
||
| 8 7 | 1 1 | 109 | | -0.002436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.473193 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.473192 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.473193 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.473193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
|
||
Printed all single excitations greater than 0.000726
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.2284399528 6.2161673252
|
||
2 0.7203044383 19.6004808176
|
||
3 0.8184623414 22.2714932320
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.490641660869215
|
||
@@ 3 2 -193.998777175435890
|
||
@@ 3 3 -193.900619272340151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1724 %
|
||
|
||
Double Excitation Contribution : 3.8276 %
|
||
|
||
||T1||/||T2|| : 5.0126
|
||
|
||
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 | 89 | | 0.977661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.085649 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.115666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.196135
|
||
|
||
Printed all double excitations greater than 0.039129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0170 %
|
||
|
||
Double Excitation Contribution : 99.9830 %
|
||
|
||
||T1||/||T2|| : 0.0130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.005666 |
|
||
| 5 7 | 1 1 | 89 | | -0.009374 |
|
||
| 5 7 | 2 1 | 90 | | 0.005888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.428248 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.291109 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.783847 |
|
||
| 7 1 2 6 | 7 16 1 1 | 23 97 | 50891 | -0.201047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.002604
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.9266 %
|
||
|
||
Double Excitation Contribution : 85.0734 %
|
||
|
||
||T1||/||T2|| : 0.4189
|
||
|
||
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 | 90 | | 0.382666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.444036 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.701023 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.285151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.077270
|
||
|
||
Printed all double excitations greater than 0.184470
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.2139936066 5.8230622484
|
||
2 0.6766232715 18.4118558071
|
||
3 0.7179709930 19.5369845410
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.505088007068224
|
||
@@ 3 2 -194.042458342159648
|
||
@@ 3 3 -194.001110620737222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2715 % / 0.8127 %
|
||
|
||
||T1||/||T2|| : 9.5516
|
||
|
||
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 | 89 | | 0.988977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.044437 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.048920 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.033473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198913
|
||
|
||
|
||
Printed all double excitations greater than 0.020825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0124 %
|
||
|
||
Double Excitation Contribution (+/-): 49.4003 % / 50.5872 %
|
||
|
||
||T1||/||T2|| : 0.0111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.006230 |
|
||
| 3 1 | 1 2 | 16 | | -0.003997 |
|
||
| 5 7 | 1 1 | 89 | | -0.003660 |
|
||
| 5 7 | 2 1 | 90 | | 0.007099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.227164 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.510022 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.663421 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.363434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
|
||
Printed all single excitations greater than 0.002230
|
||
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0694 %
|
||
|
||
Double Excitation Contribution (+/-): 49.0102 % / 49.9205 %
|
||
|
||
||T1||/||T2|| : 0.1040
|
||
|
||
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 | 89 | | 0.036663 |
|
||
| 5 7 | 2 1 | 90 | | -0.094905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.537732 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.660349 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.350226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9264
|
||
|
||
|
||
Printed all single excitations greater than 0.020682
|
||
|
||
|
||
Printed all double excitations greater than 0.198928
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5487712802 14.9328261501
|
||
2 0.5511349660 14.9971453109
|
||
3 0.6932061818 18.8630997500
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -194.170310333450090
|
||
@@ 4 2 -194.167946647711034
|
||
@@ 4 3 -194.025875431881644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5419 %
|
||
|
||
Double Excitation Contribution : 3.4581 %
|
||
|
||
||T1||/||T2|| : 5.2837
|
||
|
||
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 | 70 | | -0.693057 |
|
||
| 7 6 | 1 1 | 55 | | 0.693057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.057394 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.057394 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.057394 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.057394 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.047397 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.047397 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.047397 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.047397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.196512
|
||
|
||
Printed all double excitations greater than 0.037192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6025 %
|
||
|
||
Double Excitation Contribution : 4.3975 %
|
||
|
||
||T1||/||T2|| : 4.6626
|
||
|
||
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 | 70 | | 0.689997 |
|
||
| 7 6 | 1 1 | 55 | | 0.689997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.069875 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.056693 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.069875 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.056693 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.049942 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.064071 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.064071 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.049942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.195553
|
||
|
||
Printed all double excitations greater than 0.041941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3057 %
|
||
|
||
Double Excitation Contribution : 99.6943 %
|
||
|
||
||T1||/||T2|| : 0.0554
|
||
|
||
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 | 70 | | 0.039041 |
|
||
| 7 6 | 1 1 | 55 | | 0.039041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.708360 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.422904 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.422904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9287
|
||
|
||
Printed all single excitations greater than 0.011058
|
||
|
||
Printed all double excitations greater than 0.199694
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5302690206 14.4293540534
|
||
2 0.5469635757 14.8836360072
|
||
3 0.6566625402 17.8686966790
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -194.188812593123060
|
||
@@ 4 2 -194.172118037995887
|
||
@@ 4 3 -194.062419073445312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1371 % / 0.7378 %
|
||
|
||
||T1||/||T2|| : 10.6444
|
||
|
||
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 | 70 | | 0.701705 |
|
||
| 7 6 | 1 1 | 55 | | 0.701705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.028313 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.021942 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.028313 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.021942 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.027162 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.027162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199123
|
||
|
||
|
||
Printed all double excitations greater than 0.018707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1408 % / 1.0048 %
|
||
|
||
||T1||/||T2|| : 9.2893
|
||
|
||
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 | 70 | | -0.701327 |
|
||
| 7 6 | 1 1 | 55 | | 0.701327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.034708 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.034708 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.035482 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.035482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198851
|
||
|
||
|
||
Printed all double excitations greater than 0.021406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1227 % / 98.6767 %
|
||
|
||
||T1||/||T2|| : 0.1102
|
||
|
||
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 | 70 | | -0.077391 |
|
||
| 7 6 | 1 1 | 55 | | 0.077391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.720253 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.417723 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.417723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
|
||
Printed all single excitations greater than 0.021914
|
||
|
||
|
||
Printed all double excitations greater than 0.198796
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
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 0.2105204796 5.7285536557
|
||
2 0.2363150099 6.4304585276
|
||
3 0.8327651727 22.6606930701
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.508561134047454
|
||
@@ 5 2 -194.482766603844254
|
||
@@ 5 3 -193.886316441026622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6954 %
|
||
|
||
Double Excitation Contribution : 3.3046 %
|
||
|
||
||T1||/||T2|| : 5.4093
|
||
|
||
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 | 114 | | -0.693834 |
|
||
| 3 7 | 1 1 | 129 | | 0.693834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.042488 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.084872 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.042488 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.084872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.196668
|
||
|
||
Printed all double excitations greater than 0.036357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4068 %
|
||
|
||
Double Excitation Contribution : 3.5932 %
|
||
|
||
||T1||/||T2|| : 5.1798
|
||
|
||
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 | 114 | | 0.692830 |
|
||
| 3 7 | 1 1 | 129 | | 0.692830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.058897 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.082981 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.058897 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.082981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.196374
|
||
|
||
Printed all double excitations greater than 0.037912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1300 %
|
||
|
||
Double Excitation Contribution : 99.8700 %
|
||
|
||
||T1||/||T2|| : 0.0361
|
||
|
||
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 | 87 | | 0.030351 |
|
||
| 5 1 | 1 2 | 29 | | -0.015996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.593436 |
|
||
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.317816 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.593429 |
|
||
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.317812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.007210
|
||
|
||
Printed all double excitations greater than 0.199870
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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 0.1801566270 4.9023111963
|
||
2 0.2004664880 5.4549706266
|
||
3 0.7890469566 21.4710598944
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.538924986655729
|
||
@@ 5 2 -194.518615125678934
|
||
@@ 5 3 -193.930034657143437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2484 % / 0.5544 %
|
||
|
||
||T1||/||T2|| : 11.1163
|
||
|
||
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 | 114 | | 0.700659 |
|
||
| 3 7 | 1 1 | 129 | | 0.700659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.025234 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.021758 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.028884 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.021758 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.028884 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.025234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199196
|
||
|
||
|
||
Printed all double excitations greater than 0.017919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1848 % / 0.6974 %
|
||
|
||
||T1||/||T2|| : 10.5997
|
||
|
||
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 | 114 | | -0.701879 |
|
||
| 3 7 | 1 1 | 129 | | 0.701879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.031698 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.028944 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.031698 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.028944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0392 % / 99.7138 %
|
||
|
||
||T1||/||T2|| : 0.0498
|
||
|
||
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 | 87 | | 0.040986 |
|
||
| 1 5 | 2 1 | 88 | | 0.012795 |
|
||
| 5 1 | 1 2 | 29 | | 0.022223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.675648 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.675659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.009941
|
||
|
||
|
||
Printed all double excitations greater than 0.199753
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.2260607046 6.1514246886
|
||
2 0.3699385840 10.0665409434
|
||
3 0.7966164002 21.6770349327
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.493020909058487
|
||
@@ 6 2 -194.349143029693295
|
||
@@ 6 3 -193.922465213535048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6958 %
|
||
|
||
Double Excitation Contribution : 3.3042 %
|
||
|
||
||T1||/||T2|| : 5.4097
|
||
|
||
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 | 82 | | 0.965305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.041962 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.095841 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.068496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.196668
|
||
|
||
Printed all double excitations greater than 0.036355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4684 %
|
||
|
||
Double Excitation Contribution : 3.5316 %
|
||
|
||
||T1||/||T2|| : 5.2264
|
||
|
||
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 | 83 | | 0.963392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.038111 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.101643 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.076501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.196437
|
||
|
||
Printed all double excitations greater than 0.037585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7659 %
|
||
|
||
Double Excitation Contribution : 99.2341 %
|
||
|
||
||T1||/||T2|| : 0.0879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 84 | | 0.061849 |
|
||
| 4 7 | 1 1 | 109 | | -0.061867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.471284 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.471581 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.471635 |
|
||
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.471523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.017503
|
||
|
||
Printed all double excitations greater than 0.199233
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.2067296621 5.6254002630
|
||
2 0.3655331103 9.9466619064
|
||
3 0.7513857304 20.4462458000
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.512351951593018
|
||
@@ 6 2 -194.353548503373730
|
||
@@ 6 3 -193.967695883285757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2161 % / 0.6770 %
|
||
|
||
||T1||/||T2|| : 10.5343
|
||
|
||
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 | 82 | | 0.979163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.042097 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.026497 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.035746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199105
|
||
|
||
|
||
Printed all double excitations greater than 0.018901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2756 % / 0.8130 %
|
||
|
||
||T1||/||T2|| : 9.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.977796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.046698 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.030834 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.039382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198908
|
||
|
||
|
||
Printed all double excitations greater than 0.020868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1880 %
|
||
|
||
Double Excitation Contribution (+/-): 11.2962 % / 88.5158 %
|
||
|
||
||T1||/||T2|| : 0.0434
|
||
|
||
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 | 82 | | 0.030437 |
|
||
| 1 6 | 3 1 | 84 | | 0.018455 |
|
||
| 2 5 | 1 1 | 67 | | -0.010544 |
|
||
| 4 7 | 1 1 | 109 | | 0.018455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.433007 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.243820 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.323991 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.743927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
|
||
Printed all single excitations greater than 0.008671
|
||
|
||
|
||
Printed all double excitations greater than 0.199812
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.2260607036 6.1514246616
|
||
2 0.3699385833 10.0665409250
|
||
3 0.7966163991 21.6770349030
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.493020910051456
|
||
@@ 7 2 -194.349143030367543
|
||
@@ 7 3 -193.922465214625305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6958 %
|
||
|
||
Double Excitation Contribution : 3.3042 %
|
||
|
||
||T1||/||T2|| : 5.4097
|
||
|
||
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 | 90 | | 0.965305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.041962 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.095841 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.068496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.196668
|
||
|
||
Printed all double excitations greater than 0.036355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4684 %
|
||
|
||
Double Excitation Contribution : 3.5316 %
|
||
|
||
||T1||/||T2|| : 5.2264
|
||
|
||
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 | 91 | | 0.963392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.038111 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.076501 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.101643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.196437
|
||
|
||
Printed all double excitations greater than 0.037585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7659 %
|
||
|
||
Double Excitation Contribution : 99.2341 %
|
||
|
||
||T1||/||T2|| : 0.0879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 92 | | 0.061858 |
|
||
| 4 6 | 1 1 | 82 | | 0.061858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.471525 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.471468 |
|
||
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.471494 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.471534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.017503
|
||
|
||
Printed all double excitations greater than 0.199233
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.2067296611 5.6254002346
|
||
2 0.3655331101 9.9466618993
|
||
3 0.7513857367 20.4462459718
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.512351952639960
|
||
@@ 7 2 -194.353548503634642
|
||
@@ 7 3 -193.967695876974062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2161 % / 0.6770 %
|
||
|
||
||T1||/||T2|| : 10.5343
|
||
|
||
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 | 90 | | 0.979163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.026497 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.042097 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.035746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199105
|
||
|
||
|
||
Printed all double excitations greater than 0.018901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2756 % / 0.8130 %
|
||
|
||
||T1||/||T2|| : 9.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.977796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.030834 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.039382 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.046698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198908
|
||
|
||
|
||
Printed all double excitations greater than 0.020868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1880 %
|
||
|
||
Double Excitation Contribution (+/-): 11.2963 % / 88.5158 %
|
||
|
||
||T1||/||T2|| : 0.0434
|
||
|
||
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 | 90 | | -0.030437 |
|
||
| 1 7 | 3 1 | 92 | | 0.018401 |
|
||
| 3 5 | 1 1 | 67 | | 0.010544 |
|
||
| 4 6 | 1 1 | 82 | | -0.018510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.323991 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.244000 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.433185 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.743748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
|
||
Printed all single excitations greater than 0.008671
|
||
|
||
|
||
Printed all double excitations greater than 0.199812
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.2105204521 5.7285529069
|
||
2 0.2161117668 5.8807003189
|
||
3 0.7833572511 21.3162351325
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.508561161568679
|
||
@@ 8 2 -194.502969846887652
|
||
@@ 8 3 -193.935724362626246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6954 %
|
||
|
||
Double Excitation Contribution : 3.3046 %
|
||
|
||
||T1||/||T2|| : 5.4093
|
||
|
||
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 | 70 | | 0.693868 |
|
||
| 3 6 | 1 1 | 55 | | 0.693801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.069265 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.058086 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.069272 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.058094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.196668
|
||
|
||
Printed all double excitations greater than 0.036357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9292 %
|
||
|
||
Double Excitation Contribution : 3.0708 %
|
||
|
||
||T1||/||T2|| : 5.6182
|
||
|
||
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 | 70 | | 0.694609 |
|
||
| 3 6 | 1 1 | 55 | | -0.694586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.069589 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.054578 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.069592 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.054579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.196905
|
||
|
||
Printed all double excitations greater than 0.035048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0414 %
|
||
|
||
Double Excitation Contribution : 99.9586 %
|
||
|
||
||T1||/||T2|| : 0.0204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.013601 |
|
||
| 2 7 | 3 1 | 72 | | 0.004247 |
|
||
| 3 6 | 1 1 | 55 | | -0.013602 |
|
||
| 3 6 | 3 1 | 57 | | -0.004246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.680881 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.680876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.004070
|
||
|
||
Printed all double excitations greater than 0.199959
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.2004664880 5.4549706260
|
||
2 0.2177028122 5.9239948674
|
||
3 0.7535102612 20.5040572231
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.518615125701189
|
||
@@ 8 2 -194.501378801454791
|
||
@@ 8 3 -193.965571352516378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1848 % / 0.6974 %
|
||
|
||
||T1||/||T2|| : 10.5997
|
||
|
||
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 | 70 | | 0.701879 |
|
||
| 3 6 | 1 1 | 55 | | 0.701879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032323 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.028319 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.032323 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2026 % / 0.7633 %
|
||
|
||
||T1||/||T2|| : 10.1256
|
||
|
||
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 | 70 | | -0.702160 |
|
||
| 3 6 | 1 1 | 55 | | 0.702160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.032131 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.029775 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.032131 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.029775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199032
|
||
|
||
|
||
Printed all double excitations greater than 0.019656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0568 %
|
||
|
||
Double Excitation Contribution (+/-): 97.3775 % / 2.5657 %
|
||
|
||
||T1||/||T2|| : 0.0238
|
||
|
||
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 | 70 | | 0.016560 |
|
||
| 3 6 | 1 1 | 55 | | -0.016560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.951146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
|
||
Printed all single excitations greater than 0.004768
|
||
|
||
|
||
Printed all double excitations greater than 0.199943
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -194.7190816136946978
|
||
Iter. 1: Coupled cluster CC3 energy : -194.7319323778540650
|
||
Iter. 2: Coupled cluster CC3 energy : -194.7315762659008271
|
||
Iter. 3: Coupled cluster CC3 energy : -194.7318143891012028
|
||
Iter. 4: Coupled cluster CC3 energy : -194.7318835358846911
|
||
Iter. 5: Coupled cluster CC3 energy : -194.7318558630467464
|
||
Iter. 6: Coupled cluster CC3 energy : -194.7318576374865415
|
||
Iter. 7: Coupled cluster CC3 energy : -194.7318580239298456
|
||
Iter. 8: Coupled cluster CC3 energy : -194.7318578077681650
|
||
Iter. 9: Coupled cluster CC3 energy : -194.7318578467319696
|
||
Iter. 10: Coupled cluster CC3 energy : -194.7318578350181326
|
||
Iter. 11: Coupled cluster CC3 energy : -194.7318578393690416
|
||
|
||
CC3 energy converged to within 0.10D-07 is -194.731857839369
|
||
Final 2-norm of the CC vector function: 8.82598265D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -194.1846081588
|
||
|
||
Total RSTAR energy: -194.7190816137
|
||
|
||
Total CC3 energy: -194.7318578394
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.693206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4671453094 12.7116704959
|
||
2 0.4751259593 12.9288350267
|
||
3 0.5152143621 14.0196959567
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -194.264712529970410
|
||
@@ 1 2 -194.256731880065530
|
||
@@ 1 3 -194.216643477301147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9571 %
|
||
|
||
Double Excitation Contribution : 98.0429 %
|
||
|
||
||T1||/||T2|| : 0.1413
|
||
|
||
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 | 113 | | -0.098369 |
|
||
| 7 7 | 1 1 | 128 | | 0.098369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.354938 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.354938 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.479051 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.234915 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.479051 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.234915 |
|
||
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.232311 |
|
||
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.232311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.027979
|
||
|
||
Printed all double excitations greater than 0.198033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0052 %
|
||
|
||
Double Excitation Contribution : 99.9948 %
|
||
|
||
||T1||/||T2|| : 0.0072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.002847 |
|
||
| 2 2 | 1 1 | 55 | | 0.003070 |
|
||
| 3 3 | 1 1 | 70 | | 0.003070 |
|
||
| 6 6 | 1 1 | 113 | | -0.002737 |
|
||
| 7 7 | 1 1 | 128 | | -0.002737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.336306 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.336306 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.774871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9092
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9285 %
|
||
|
||
Double Excitation Contribution : 99.0715 %
|
||
|
||
||T1||/||T2|| : 0.0968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.022377 |
|
||
| 6 6 | 1 1 | 113 | | -0.065670 |
|
||
| 7 7 | 1 1 | 128 | | -0.065670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.262213 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.320860 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.262213 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.457217 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.215737 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.457217 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.215737 |
|
||
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.238485 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.273404 |
|
||
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.238485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.019272
|
||
|
||
Printed all double excitations greater than 0.199069
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.515214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479840 13.057102
|
||
2 0.488881 13.303128
|
||
3 0.528737 14.387667
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.528737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478946 13.032775
|
||
2 0.487921 13.277007
|
||
3 0.527785 14.361768
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.527785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.479005 13.034383
|
||
2 0.487985 13.278749
|
||
3 0.527848 14.363476
|
||
|
||
Converged root to diff. -0.000063 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -194.204009803903062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5593 %
|
||
|
||
Double Excitation Contribution : 97.4407 %
|
||
|
||
||T1||/||T2|| : 0.1621
|
||
|
||
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 | 113 | | -0.112548 |
|
||
| 7 7 | 1 1 | 128 | | 0.112548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.354936 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.354936 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.475449 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.237288 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.475449 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.237288 |
|
||
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.229885 |
|
||
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.229885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.031995
|
||
|
||
Printed all double excitations greater than 0.197424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0142 %
|
||
|
||
Double Excitation Contribution : 99.9858 %
|
||
|
||
||T1||/||T2|| : 0.0119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.003662 |
|
||
| 2 2 | 1 1 | 55 | | 0.002975 |
|
||
| 3 3 | 1 1 | 70 | | 0.002975 |
|
||
| 6 6 | 1 1 | 113 | | -0.006989 |
|
||
| 7 7 | 1 1 | 128 | | -0.006989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.348337 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.348337 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.213770 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.213770 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.756266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.002384
|
||
|
||
Printed all double excitations greater than 0.199986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9744 %
|
||
|
||
Double Excitation Contribution : 99.0256 %
|
||
|
||
||T1||/||T2|| : 0.0992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.022879 |
|
||
| 6 6 | 1 1 | 113 | | -0.067286 |
|
||
| 7 7 | 1 1 | 128 | | -0.067286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.237083 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.298246 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.237083 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.456737 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.215423 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.456737 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.215423 |
|
||
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.248808 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.321697 |
|
||
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | -0.248808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.019742
|
||
|
||
Printed all double excitations greater than 0.199023
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.487985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481606 13.105160
|
||
2 0.490777 13.354708
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.490777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481427 13.100294
|
||
2 0.490594 13.349740
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.490594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481438 13.100593
|
||
2 0.490606 13.350055
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -194.241252337195732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7279 %
|
||
|
||
Double Excitation Contribution : 97.2721 %
|
||
|
||
||T1||/||T2|| : 0.1675
|
||
|
||
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 | 113 | | -0.116209 |
|
||
| 7 7 | 1 1 | 128 | | 0.116209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.354931 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.354931 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.474529 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.237690 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.474529 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.237690 |
|
||
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.229350 |
|
||
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.229350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.033033
|
||
|
||
Printed all double excitations greater than 0.197253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0172 %
|
||
|
||
Double Excitation Contribution : 99.9828 %
|
||
|
||
||T1||/||T2|| : 0.0131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.003831 |
|
||
| 2 2 | 1 1 | 55 | | 0.002950 |
|
||
| 3 3 | 1 1 | 70 | | 0.002950 |
|
||
| 6 6 | 1 1 | 113 | | -0.007934 |
|
||
| 7 7 | 1 1 | 128 | | -0.007934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.350662 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.350662 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.216583 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.216583 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.752221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.002623
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.481438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482027 13.116624
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.482027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481992 13.115669
|
||
|
||
Converged root to diff. 0.000035 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -194.249865859168750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7634 %
|
||
|
||
Double Excitation Contribution : 97.2366 %
|
||
|
||
||T1||/||T2|| : 0.1686
|
||
|
||
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 | 113 | | -0.116966 |
|
||
| 7 7 | 1 1 | 128 | | 0.116966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.354850 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.354850 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.474377 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.237847 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.474377 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.237847 |
|
||
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.229198 |
|
||
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.229198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.033247
|
||
|
||
Printed all double excitations greater than 0.197217
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.725286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4747564843 12.9187810998
|
||
2 0.4891876788 13.3114738787
|
||
3 0.5095049965 13.8643362178
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -194.257101355094193
|
||
@@ 1 2 -194.242670160565325
|
||
@@ 1 3 -194.222352842828656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.7150 %
|
||
|
||
Double Excitation Contribution (+/-): 63.1044 % / 0.1806 %
|
||
|
||
||T1||/||T2|| : 0.7617
|
||
|
||
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 | 113 | | 0.425066 |
|
||
| 7 7 | 1 1 | 128 | | 0.425066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.786669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.121186
|
||
|
||
|
||
Printed all double excitations greater than 0.159104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.3419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0464 % / 84.6117 %
|
||
|
||
||T1||/||T2|| : 0.4257
|
||
|
||
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 | 113 | | -0.275845 |
|
||
| 7 7 | 1 1 | 128 | | 0.275845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.288925 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.855614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.078337
|
||
|
||
|
||
Printed all double excitations greater than 0.184020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.5491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1364 % / 43.3145 %
|
||
|
||
||T1||/||T2|| : 1.1408
|
||
|
||
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 | 113 | | 0.529600 |
|
||
| 7 7 | 1 1 | 128 | | -0.529600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.578489 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.294172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.150398
|
||
|
||
|
||
Printed all double excitations greater than 0.131835
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.490490 13.346918
|
||
2 0.505053 13.743202
|
||
3 0.520408 14.161032
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489868 13.329976
|
||
2 0.504357 13.724241
|
||
3 0.520132 14.153520
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489883 13.330407
|
||
2 0.504371 13.724620
|
||
3 0.520139 14.153703
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -194.211718808154956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.5030 %
|
||
|
||
Double Excitation Contribution (+/-): 37.2827 % / 0.2143 %
|
||
|
||
||T1||/||T2|| : 1.2911
|
||
|
||
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 | 113 | | 0.554811 |
|
||
| 7 7 | 1 1 | 128 | | 0.554811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.603423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.158118
|
||
|
||
|
||
Printed all double excitations greater than 0.122470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.7791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0709 % / 69.1500 %
|
||
|
||
||T1||/||T2|| : 0.6668
|
||
|
||
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 | 113 | | -0.390808 |
|
||
| 7 7 | 1 1 | 128 | | 0.390808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.287094 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.763187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.110958
|
||
|
||
|
||
Printed all double excitations greater than 0.166398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2214 %
|
||
|
||
Double Excitation Contribution (+/-): 11.4995 % / 0.2790 %
|
||
|
||
||T1||/||T2|| : 2.7368
|
||
|
||
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 | 113 | | -0.659653 |
|
||
| 7 7 | 1 1 | 128 | | -0.659653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.328073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.187853
|
||
|
||
|
||
Printed all double excitations greater than 0.068640
|
||
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= 0.504371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.490777 13.354716
|
||
2 0.505378 13.752025
|
||
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= 0.505378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.490748 13.353926
|
||
2 0.505329 13.750697
|
||
|
||
Converged root to diff. 0.000049 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -194.226528998809925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.4823 %
|
||
|
||
Double Excitation Contribution (+/-): 35.3007 % / 0.2169 %
|
||
|
||
||T1||/||T2|| : 1.3474
|
||
|
||
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 | 113 | | 0.563540 |
|
||
| 7 7 | 1 1 | 128 | | 0.563540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.587007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.160602
|
||
|
||
|
||
Printed all double excitations greater than 0.119193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.6056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0738 % / 67.3207 %
|
||
|
||
||T1||/||T2|| : 0.6956
|
||
|
||
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 | 113 | | -0.402243 |
|
||
| 7 7 | 1 1 | 128 | | 0.402243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.287165 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.751432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.114203
|
||
|
||
|
||
Printed all double excitations greater than 0.164188
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.490748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491517 13.374866
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.491517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491496 13.374300
|
||
|
||
Converged root to diff. 0.000021 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -194.240361350547147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.1598 %
|
||
|
||
Double Excitation Contribution (+/-): 33.6210 % / 0.2192 %
|
||
|
||
||T1||/||T2|| : 1.3982
|
||
|
||
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 | 113 | | 0.570834 |
|
||
| 7 7 | 1 1 | 128 | | 0.570834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.572726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.162677
|
||
|
||
|
||
Printed all double excitations greater than 0.116345
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.818462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2284950101 6.2176655088
|
||
2 0.4547406734 12.3741231793
|
||
3 0.5852057178 15.9242576289
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.503362829310674
|
||
@@ 2 2 -194.277117165986397
|
||
@@ 2 3 -194.146652121571577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7175 %
|
||
|
||
Double Excitation Contribution : 6.2825 %
|
||
|
||
||T1||/||T2|| : 3.8623
|
||
|
||
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 | 81 | | 0.964911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.118930 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.150156 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.061871 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.053626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.193616
|
||
|
||
Printed all double excitations greater than 0.050130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2397 %
|
||
|
||
Double Excitation Contribution : 99.7603 %
|
||
|
||
||T1||/||T2|| : 0.0490
|
||
|
||
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 | 81 | | -0.047925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.567310 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.758852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.009792
|
||
|
||
Printed all double excitations greater than 0.199760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9285 %
|
||
|
||
Double Excitation Contribution : 99.0715 %
|
||
|
||
||T1||/||T2|| : 0.0968
|
||
|
||
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 | 81 | | -0.057604 |
|
||
| 5 6 | 2 1 | 82 | | 0.076064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.661721 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.491072 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.414625 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.243977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.019272
|
||
|
||
Printed all double excitations greater than 0.199069
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.585206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228129 6.207706
|
||
2 0.477424 12.991359
|
||
3 0.604504 16.449392
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.604504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228157 6.208471
|
||
2 0.475747 12.945731
|
||
3 0.603070 16.410360
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.603070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228153 6.208371
|
||
2 0.475872 12.949133
|
||
3 0.603177 16.413293
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.603177
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228154 6.208379
|
||
2 0.475862 12.948877
|
||
3 0.603169 16.413072
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -194.128688506136314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0288 %
|
||
|
||
Double Excitation Contribution : 5.9712 %
|
||
|
||
||T1||/||T2|| : 3.9683
|
||
|
||
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 | 81 | | 0.966529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.115088 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.146631 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.058621 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.049311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.193937
|
||
|
||
Printed all double excitations greater than 0.048872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1737 %
|
||
|
||
Double Excitation Contribution : 99.8263 %
|
||
|
||
||T1||/||T2|| : 0.0417
|
||
|
||
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 | 81 | | -0.040434 |
|
||
| 5 6 | 2 1 | 82 | | 0.008913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.552742 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.763208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.008336
|
||
|
||
Printed all double excitations greater than 0.199826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9734 %
|
||
|
||
Double Excitation Contribution : 99.0266 %
|
||
|
||
||T1||/||T2|| : 0.0991
|
||
|
||
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 | 81 | | -0.053534 |
|
||
| 5 6 | 2 1 | 82 | | 0.081672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.669917 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.492150 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.406602 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | -0.228836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
Printed all single excitations greater than 0.019732
|
||
|
||
Printed all double excitations greater than 0.199024
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227986 6.203827
|
||
2 0.486369 13.234763
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.486369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228000 6.204197
|
||
2 0.485549 13.212458
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227998 6.204144
|
||
2 0.485612 13.214165
|
||
|
||
Converged root to diff. -0.000063 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -194.246246183578279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1640 %
|
||
|
||
Double Excitation Contribution : 5.8360 %
|
||
|
||
||T1||/||T2|| : 4.0168
|
||
|
||
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 | 81 | | 0.967231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.113354 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.145008 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.057235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.194076
|
||
|
||
Printed all double excitations greater than 0.048316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1506 %
|
||
|
||
Double Excitation Contribution : 99.8494 %
|
||
|
||
||T1||/||T2|| : 0.0388
|
||
|
||
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 | 81 | | -0.037457 |
|
||
| 5 6 | 2 1 | 82 | | 0.008956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.546097 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.765024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
Printed all single excitations greater than 0.007761
|
||
|
||
Printed all double excitations greater than 0.199849
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.227998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227716 6.196466
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.227716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227715 6.196450
|
||
|
||
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 -194.504142484592791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4010 %
|
||
|
||
Double Excitation Contribution : 5.5990 %
|
||
|
||
||T1||/||T2|| : 4.1061
|
||
|
||
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 | 81 | | 0.968463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.110244 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.142057 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.054778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.194320
|
||
|
||
Printed all double excitations greater than 0.047325
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.703372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2156095086 5.8670331766
|
||
2 0.4441039365 12.0846828457
|
||
3 0.4771681208 12.9844050686
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.516248330815159
|
||
@@ 2 2 -194.287753902853837
|
||
@@ 2 3 -194.254689718541954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4672 % / 1.3215 %
|
||
|
||
||T1||/||T2|| : 7.4099
|
||
|
||
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 | 81 | | 0.985302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.047636 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.060074 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.064502 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.027854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198203
|
||
|
||
|
||
Printed all double excitations greater than 0.026749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1356 %
|
||
|
||
Double Excitation Contribution (+/-): 81.3821 % / 18.4823 %
|
||
|
||
||T1||/||T2|| : 0.0369
|
||
|
||
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 | 81 | | -0.034977 |
|
||
| 5 6 | 2 1 | 82 | | 0.010046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.214020 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.295098 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.866633 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.218473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.007366
|
||
|
||
|
||
Printed all double excitations greater than 0.199864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0129 % / 99.9858 %
|
||
|
||
||T1||/||T2|| : 0.0036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 4 1 | 84 | | 0.002522 |
|
||
| 8 7 | 1 1 | 109 | | -0.002522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.479899 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.479899 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.479899 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.479899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.000730
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.477168
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215144 5.854375
|
||
2 0.461671 12.562709
|
||
3 0.493243 13.421831
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.493243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215171 5.855094
|
||
2 0.460542 12.531980
|
||
3 0.492202 13.393509
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.492202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215165 5.854932
|
||
2 0.460615 12.533981
|
||
3 0.492270 13.395356
|
||
|
||
Converged root to diff. -0.000068 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -194.239587566636004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4409 % / 1.2625 %
|
||
|
||
||T1||/||T2|| : 7.5964
|
||
|
||
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 | 81 | | 0.985744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.046025 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.058503 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.062943 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.026226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198289
|
||
|
||
|
||
Printed all double excitations greater than 0.026103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0994 %
|
||
|
||
Double Excitation Contribution (+/-): 78.3752 % / 21.5254 %
|
||
|
||
||T1||/||T2|| : 0.0315
|
||
|
||
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 | 81 | | -0.029326 |
|
||
| 5 6 | 2 1 | 82 | | 0.010121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.214978 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.318908 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.848656 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.237145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.006305
|
||
|
||
|
||
Printed all double excitations greater than 0.199901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0135 % / 99.9852 %
|
||
|
||
||T1||/||T2|| : 0.0036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 4 1 | 84 | | 0.002500 |
|
||
| 8 7 | 1 1 | 109 | | -0.002500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.479090 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.479090 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.479090 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.479090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.000724
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.460615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215107 5.853353
|
||
2 0.462817 12.593898
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.462817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215119 5.853686
|
||
2 0.462666 12.589778
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.462666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215118 5.853663
|
||
2 0.462676 12.590061
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -194.269181582952314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3074 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4376 % / 1.2550 %
|
||
|
||
||T1||/||T2|| : 7.6212
|
||
|
||
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 | 81 | | 0.985800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.045802 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.058273 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.062728 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.026065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198300
|
||
|
||
|
||
Printed all double excitations greater than 0.026020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0955 %
|
||
|
||
Double Excitation Contribution (+/-): 77.9687 % / 21.9358 %
|
||
|
||
||T1||/||T2|| : 0.0309
|
||
|
||
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 | 81 | | -0.028663 |
|
||
| 5 6 | 2 1 | 82 | | 0.010099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | 0.215089 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.322135 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.846204 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | -0.239573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.006181
|
||
|
||
|
||
Printed all double excitations greater than 0.199904
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.215118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214721 5.842866
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.214721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214720 5.842817
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -194.517138277151020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4164 % / 1.2046 %
|
||
|
||
||T1||/||T2|| : 7.7904
|
||
|
||
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 | 81 | | 0.986171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.044393 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.056878 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.061335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198372
|
||
|
||
|
||
Printed all double excitations greater than 0.025464
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.818462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2284950101 6.2176655087
|
||
2 0.4547406734 12.3741231793
|
||
3 0.5852057178 15.9242576289
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.503362829310987
|
||
@@ 3 2 -194.277117165986255
|
||
@@ 3 3 -194.146652121571123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7175 %
|
||
|
||
Double Excitation Contribution : 6.2825 %
|
||
|
||
||T1||/||T2|| : 3.8623
|
||
|
||
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 | 89 | | 0.964911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.118930 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.150156 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.053626 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.061871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.193616
|
||
|
||
Printed all double excitations greater than 0.050130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2397 %
|
||
|
||
Double Excitation Contribution : 99.7603 %
|
||
|
||
||T1||/||T2|| : 0.0490
|
||
|
||
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 | 89 | | -0.047925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.567310 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.758852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.009792
|
||
|
||
Printed all double excitations greater than 0.199760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9285 %
|
||
|
||
Double Excitation Contribution : 99.0715 %
|
||
|
||
||T1||/||T2|| : 0.0968
|
||
|
||
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 | 89 | | -0.057604 |
|
||
| 5 7 | 2 1 | 90 | | 0.076064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.491072 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.661722 |
|
||
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.243977 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.414625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.019272
|
||
|
||
Printed all double excitations greater than 0.199069
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.585206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228129 6.207706
|
||
2 0.477424 12.991359
|
||
3 0.604504 16.449392
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.604504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228157 6.208471
|
||
2 0.475747 12.945731
|
||
3 0.603070 16.410360
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.603070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228153 6.208371
|
||
2 0.475872 12.949133
|
||
3 0.603177 16.413293
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.603177
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228154 6.208379
|
||
2 0.475862 12.948877
|
||
3 0.603169 16.413072
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -194.128688506136172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0288 %
|
||
|
||
Double Excitation Contribution : 5.9712 %
|
||
|
||
||T1||/||T2|| : 3.9683
|
||
|
||
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 | 89 | | 0.966529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.115088 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.146631 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.049311 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.058621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.193937
|
||
|
||
Printed all double excitations greater than 0.048872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1737 %
|
||
|
||
Double Excitation Contribution : 99.8263 %
|
||
|
||
||T1||/||T2|| : 0.0417
|
||
|
||
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 | 89 | | -0.040434 |
|
||
| 5 7 | 2 1 | 90 | | 0.008913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.552742 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.763208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.008336
|
||
|
||
Printed all double excitations greater than 0.199826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9734 %
|
||
|
||
Double Excitation Contribution : 99.0266 %
|
||
|
||
||T1||/||T2|| : 0.0991
|
||
|
||
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 | 89 | | -0.053534 |
|
||
| 5 7 | 2 1 | 90 | | 0.081672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.492150 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.669918 |
|
||
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | -0.228836 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.406602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
Printed all single excitations greater than 0.019732
|
||
|
||
Printed all double excitations greater than 0.199024
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227986 6.203827
|
||
2 0.486369 13.234763
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.486369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228000 6.204197
|
||
2 0.485549 13.212458
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227998 6.204144
|
||
2 0.485612 13.214165
|
||
|
||
Converged root to diff. -0.000063 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -194.246246183578450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1640 %
|
||
|
||
Double Excitation Contribution : 5.8360 %
|
||
|
||
||T1||/||T2|| : 4.0168
|
||
|
||
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 | 89 | | 0.967231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.113354 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.145008 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.057235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.194076
|
||
|
||
Printed all double excitations greater than 0.048316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1506 %
|
||
|
||
Double Excitation Contribution : 99.8494 %
|
||
|
||
||T1||/||T2|| : 0.0388
|
||
|
||
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 | 89 | | -0.037457 |
|
||
| 5 7 | 2 1 | 90 | | 0.008956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.546097 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.765024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
Printed all single excitations greater than 0.007761
|
||
|
||
Printed all double excitations greater than 0.199849
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.227998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227716 6.196466
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.227716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.227715 6.196450
|
||
|
||
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 -194.504142484592563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4010 %
|
||
|
||
Double Excitation Contribution : 5.5990 %
|
||
|
||
||T1||/||T2|| : 4.1061
|
||
|
||
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 | 89 | | 0.968463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.110244 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.142057 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.054778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.194320
|
||
|
||
Printed all double excitations greater than 0.047325
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.717971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2156452379 5.8680054211
|
||
2 0.4428287387 12.0499829471
|
||
3 0.4808815511 13.0854526470
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.516212601484881
|
||
@@ 3 2 -194.289029100701725
|
||
@@ 3 3 -194.250976288250115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4695 % / 1.3262 %
|
||
|
||
||T1||/||T2|| : 7.3953
|
||
|
||
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 | 89 | | 0.985266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.060194 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.064622 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.047778 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.027981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198196
|
||
|
||
|
||
Printed all double excitations greater than 0.026800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1390 %
|
||
|
||
Double Excitation Contribution (+/-): 81.6111 % / 18.2499 %
|
||
|
||
||T1||/||T2|| : 0.0373
|
||
|
||
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 | 89 | | -0.035459 |
|
||
| 5 7 | 2 1 | 90 | | 0.010032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.293119 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.868006 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.217081 |
|
||
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.213880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.007457
|
||
|
||
|
||
Printed all double excitations greater than 0.199861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5322 %
|
||
|
||
Double Excitation Contribution (+/-): 17.8788 % / 81.5890 %
|
||
|
||
||T1||/||T2|| : 0.0731
|
||
|
||
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 | 89 | | 0.067567 |
|
||
| 5 7 | 2 1 | 90 | | -0.024976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.314410 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.606397 |
|
||
| 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | 0.200051 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.406568 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.492755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.014590
|
||
|
||
|
||
Printed all double excitations greater than 0.199467
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.480882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215151 5.854553
|
||
2 0.461412 12.555648
|
||
3 0.499029 13.579283
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.499029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215181 5.855383
|
||
2 0.460131 12.520809
|
||
3 0.497770 13.545012
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.497770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215174 5.855189
|
||
2 0.460221 12.523243
|
||
3 0.497858 13.547404
|
||
|
||
Converged root to diff. -0.000088 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -194.233999901119688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4415 % / 1.2639 %
|
||
|
||
||T1||/||T2|| : 7.5918
|
||
|
||
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 | 89 | | 0.985734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.058542 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.062982 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.046062 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.026267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198287
|
||
|
||
|
||
Printed all double excitations greater than 0.026119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1001 %
|
||
|
||
Double Excitation Contribution (+/-): 78.4427 % / 21.4573 %
|
||
|
||
||T1||/||T2|| : 0.0317
|
||
|
||
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 | 89 | | -0.029450 |
|
||
| 5 7 | 2 1 | 90 | | 0.010101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.318421 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.849054 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.236804 |
|
||
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.215010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.006327
|
||
|
||
|
||
Printed all double excitations greater than 0.199900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4837 %
|
||
|
||
Double Excitation Contribution (+/-): 21.0669 % / 78.4493 %
|
||
|
||
||T1||/||T2|| : 0.0697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.062844 |
|
||
| 5 7 | 2 1 | 90 | | -0.027390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.301090 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.598603 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.440221 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.484205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
|
||
Printed all single excitations greater than 0.013910
|
||
|
||
|
||
Printed all double excitations greater than 0.199516
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.460221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215106 5.853323
|
||
2 0.462844 12.594637
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.462844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215120 5.853720
|
||
2 0.462664 12.589729
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.462664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215119 5.853693
|
||
2 0.462676 12.590067
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -194.269181382046838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4375 % / 1.2549 %
|
||
|
||
||T1||/||T2|| : 7.6214
|
||
|
||
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 | 89 | | 0.985801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.058269 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.062726 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.045798 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.026070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198300
|
||
|
||
|
||
Printed all double excitations greater than 0.026019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0955 %
|
||
|
||
Double Excitation Contribution (+/-): 77.9597 % / 21.9449 %
|
||
|
||
||T1||/||T2|| : 0.0309
|
||
|
||
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 | 89 | | -0.028654 |
|
||
| 5 7 | 2 1 | 90 | | 0.010108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.322174 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.846152 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | -0.239628 |
|
||
| 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | -0.215082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.006180
|
||
|
||
|
||
Printed all double excitations greater than 0.199905
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.215119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214721 5.842866
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.214721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214720 5.842816
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -194.517138285332379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4164 % / 1.2046 %
|
||
|
||
||T1||/||T2|| : 7.7904
|
||
|
||
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 | 89 | | 0.986171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.056878 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.061335 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.044393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198372
|
||
|
||
|
||
Printed all double excitations greater than 0.025464
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.693206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4671454451 12.7116741896
|
||
2 0.5326858252 14.4951186537
|
||
3 0.5441074295 14.8059163158
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -194.264712394229548
|
||
@@ 4 2 -194.199172014132586
|
||
@@ 4 3 -194.187750409862048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0689 %
|
||
|
||
Double Excitation Contribution : 98.9311 %
|
||
|
||
||T1||/||T2|| : 0.1039
|
||
|
||
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 | 70 | | -0.072697 |
|
||
| 7 6 | 1 1 | 55 | | -0.072697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.708081 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.433998 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.433998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9427
|
||
|
||
Printed all single excitations greater than 0.020677
|
||
|
||
Printed all double excitations greater than 0.198928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.8178 %
|
||
|
||
Double Excitation Contribution : 47.1822 %
|
||
|
||
||T1||/||T2|| : 1.0580
|
||
|
||
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 | 70 | | -0.512372 |
|
||
| 7 6 | 1 1 | 55 | | 0.512372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.334060 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.334060 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.334060 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.334060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.145352
|
||
|
||
Printed all double excitations greater than 0.137379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.9155 %
|
||
|
||
Double Excitation Contribution : 22.0845 %
|
||
|
||
||T1||/||T2|| : 1.8783
|
||
|
||
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 | 70 | | 0.622784 |
|
||
| 7 6 | 1 1 | 55 | | 0.622784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.282017 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.218873 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.218873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.176540
|
||
|
||
Printed all double excitations greater than 0.093988
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.544107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.477917 13.004789
|
||
2 0.537240 14.619035
|
||
3 0.545876 14.854030
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.545876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.477798 13.001543
|
||
2 0.537196 14.617846
|
||
3 0.545858 14.853562
|
||
|
||
Converged root to diff. 0.000017 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -194.185999452235677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3650 %
|
||
|
||
Double Excitation Contribution : 98.6350 %
|
||
|
||
||T1||/||T2|| : 0.1176
|
||
|
||
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 | 70 | | -0.082190 |
|
||
| 7 6 | 1 1 | 55 | | -0.082190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.705013 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.433368 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.433368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9414
|
||
|
||
Printed all single excitations greater than 0.023366
|
||
|
||
Printed all double excitations greater than 0.198630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.2520 %
|
||
|
||
Double Excitation Contribution : 34.7480 %
|
||
|
||
||T1||/||T2|| : 1.3704
|
||
|
||
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 | 70 | | -0.569567 |
|
||
| 7 6 | 1 1 | 55 | | 0.569567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.283532 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.283532 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.283532 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.283532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.161557
|
||
|
||
Printed all double excitations greater than 0.117895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.6870 %
|
||
|
||
Double Excitation Contribution : 17.3130 %
|
||
|
||
||T1||/||T2|| : 2.1854
|
||
|
||
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 | 70 | | 0.641604 |
|
||
| 7 6 | 1 1 | 55 | | 0.641604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.264131 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.181211 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.181211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.181865
|
||
|
||
Printed all double excitations greater than 0.083218
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.537196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478381 13.017422
|
||
2 0.537401 14.623413
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.537401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478368 13.017049
|
||
2 0.537396 14.623278
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -194.194462235664673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3834 %
|
||
|
||
Double Excitation Contribution : 98.6166 %
|
||
|
||
||T1||/||T2|| : 0.1184
|
||
|
||
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 | 70 | | -0.082746 |
|
||
| 7 6 | 1 1 | 55 | | -0.082746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.704848 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.433324 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.433324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
Printed all single excitations greater than 0.023524
|
||
|
||
Printed all double excitations greater than 0.198612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.7300 %
|
||
|
||
Double Excitation Contribution : 34.2700 %
|
||
|
||
||T1||/||T2|| : 1.3849
|
||
|
||
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 | 70 | | -0.571651 |
|
||
| 7 6 | 1 1 | 55 | | 0.571651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.281408 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.281408 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.281408 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.281408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.162148
|
||
|
||
Printed all double excitations greater than 0.117081
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482220 13.121877
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.482220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481975 13.115202
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.481975
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481990 13.115628
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -194.249867358144940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5224 %
|
||
|
||
Double Excitation Contribution : 98.4776 %
|
||
|
||
||T1||/||T2|| : 0.1243
|
||
|
||
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 | 70 | | -0.086818 |
|
||
| 7 6 | 1 1 | 55 | | -0.086818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.703446 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.433180 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.433180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
Printed all single excitations greater than 0.024677
|
||
|
||
Printed all double excitations greater than 0.198472
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.656663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4256944385 11.5837349213
|
||
2 0.4947115192 13.4617852216
|
||
3 0.5138213870 13.9817911779
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -194.306163400898413
|
||
@@ 4 2 -194.237146320186213
|
||
@@ 4 3 -194.218036452334786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0685 % / 98.6314 %
|
||
|
||
||T1||/||T2|| : 0.1148
|
||
|
||
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 | 70 | | 0.079983 |
|
||
| 7 6 | 1 1 | 55 | | -0.079983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.722848 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.430248 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.430248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
|
||
Printed all single excitations greater than 0.022805
|
||
|
||
|
||
Printed all double excitations greater than 0.198696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.1155 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0523 % / 80.8322 %
|
||
|
||
||T1||/||T2|| : 0.4861
|
||
|
||
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 | 70 | | -0.307935 |
|
||
| 7 6 | 1 1 | 55 | | -0.307935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.273762 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.560660 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.560660 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.273762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.087442
|
||
|
||
|
||
Printed all double excitations greater than 0.179872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1385 % / 36.3803 %
|
||
|
||
||T1||/||T2|| : 1.3185
|
||
|
||
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 | 70 | | 0.561189 |
|
||
| 7 6 | 1 1 | 55 | | 0.561189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.405710 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.405710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.159350
|
||
|
||
|
||
Printed all double excitations greater than 0.120862
|
||
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= 0.513821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.436536 11.878759
|
||
2 0.504779 13.735733
|
||
3 0.520778 14.171081
|
||
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= 0.520778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.436040 11.865262
|
||
2 0.504333 13.723590
|
||
3 0.520489 14.163233
|
||
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= 0.520489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.436061 11.865817
|
||
2 0.504350 13.724059
|
||
3 0.520496 14.163427
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -194.211361454757963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0718 % / 98.4259 %
|
||
|
||
||T1||/||T2|| : 0.1235
|
||
|
||
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 | 70 | | 0.086017 |
|
||
| 7 6 | 1 1 | 55 | | -0.086017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.721344 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.429327 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.429327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
|
||
Printed all single excitations greater than 0.024514
|
||
|
||
|
||
Printed all double excitations greater than 0.198492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.7736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0709 % / 69.1555 %
|
||
|
||
||T1||/||T2|| : 0.6667
|
||
|
||
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 | 70 | | -0.390773 |
|
||
| 7 6 | 1 1 | 55 | | -0.390773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.238008 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.525184 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.525184 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.238008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.110948
|
||
|
||
|
||
Printed all double excitations greater than 0.166405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.7491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1382 % / 27.1127 %
|
||
|
||
||T1||/||T2|| : 1.6339
|
||
|
||
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 | 70 | | 0.600867 |
|
||
| 7 6 | 1 1 | 55 | | 0.600867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.359680 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.359680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.170586
|
||
|
||
|
||
Printed all double excitations greater than 0.104405
|
||
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= 0.504350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.437206 11.896968
|
||
2 0.505379 13.752072
|
||
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= 0.505379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.437134 11.895015
|
||
2 0.505329 13.750715
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -194.226528353553050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0722 % / 98.4026 %
|
||
|
||
||T1||/||T2|| : 0.1245
|
||
|
||
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 | 70 | | 0.086674 |
|
||
| 7 6 | 1 1 | 55 | | -0.086674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.721243 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.429153 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.429153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
|
||
Printed all single excitations greater than 0.024700
|
||
|
||
|
||
Printed all double excitations greater than 0.198469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.5994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0738 % / 67.3268 %
|
||
|
||
||T1||/||T2|| : 0.6955
|
||
|
||
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 | 70 | | -0.402205 |
|
||
| 7 6 | 1 1 | 55 | | -0.402205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.232178 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.519307 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.519307 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.232178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.114192
|
||
|
||
|
||
Printed all double excitations greater than 0.164196
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.437134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441808 12.022214
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441498 12.013772
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441518 12.014329
|
||
|
||
Converged root to diff. -0.000020 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -194.290339370883231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6370 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0736 % / 98.2894 %
|
||
|
||
||T1||/||T2|| : 0.1290
|
||
|
||
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 | 70 | | 0.089811 |
|
||
| 7 6 | 1 1 | 55 | | -0.089811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.720444 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.428774 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.428774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
|
||
Printed all single excitations greater than 0.025589
|
||
|
||
|
||
Printed all double excitations greater than 0.198356
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.832765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2123421994 5.7781251707
|
||
2 0.2375811617 6.4649122726
|
||
3 0.5454218345 14.8416830951
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.519515640012855
|
||
@@ 5 2 -194.494276677650902
|
||
@@ 5 3 -194.186436004868938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1702 %
|
||
|
||
Double Excitation Contribution : 4.8298 %
|
||
|
||
||T1||/||T2|| : 4.4390
|
||
|
||
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 | 114 | | -0.688315 |
|
||
| 3 7 | 1 1 | 129 | | 0.688315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.058510 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.106790 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.058510 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.106790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.195110
|
||
|
||
Printed all double excitations greater than 0.043954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4886 %
|
||
|
||
Double Excitation Contribution : 5.5114 %
|
||
|
||
||T1||/||T2|| : 4.1406
|
||
|
||
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 | 114 | | 0.685927 |
|
||
| 3 7 | 1 1 | 129 | | 0.685927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.082720 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.106990 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.082720 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.106990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.194411
|
||
|
||
Printed all double excitations greater than 0.046953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0813 %
|
||
|
||
Double Excitation Contribution : 99.9187 %
|
||
|
||
||T1||/||T2|| : 0.0285
|
||
|
||
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 | 114 | | -0.019804 |
|
||
| 3 7 | 1 1 | 129 | | 0.019804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.612708 |
|
||
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.310433 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.612708 |
|
||
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.310433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.005704
|
||
|
||
Printed all double excitations greater than 0.199919
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.545422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211714 5.761025
|
||
2 0.236677 6.440322
|
||
3 0.571945 15.563424
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.571945
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211764 5.762395
|
||
2 0.236748 6.442233
|
||
3 0.569798 15.504994
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211759 5.762260
|
||
2 0.236740 6.442031
|
||
3 0.569974 15.509778
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569974
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211760 5.762271
|
||
2 0.236741 6.442048
|
||
3 0.569960 15.509387
|
||
|
||
Converged root to diff. 0.000014 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -194.161898335112568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3560 %
|
||
|
||
Double Excitation Contribution : 4.6440 %
|
||
|
||
||T1||/||T2|| : 4.5313
|
||
|
||
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 | 114 | | -0.688987 |
|
||
| 3 7 | 1 1 | 129 | | 0.688987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.056369 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.104469 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.056369 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.104469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.195301
|
||
|
||
Printed all double excitations greater than 0.043100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7521 %
|
||
|
||
Double Excitation Contribution : 5.2479 %
|
||
|
||
||T1||/||T2|| : 4.2491
|
||
|
||
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 | 114 | | 0.686877 |
|
||
| 3 7 | 1 1 | 129 | | 0.686877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.079354 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.104095 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.079354 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.104095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.194681
|
||
|
||
Printed all double excitations greater than 0.045817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0606 %
|
||
|
||
Double Excitation Contribution : 99.9394 %
|
||
|
||
||T1||/||T2|| : 0.0246
|
||
|
||
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 | 114 | | -0.017018 |
|
||
| 3 7 | 1 1 | 129 | | 0.017018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.610150 |
|
||
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.313012 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.610150 |
|
||
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.313012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.004923
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
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= 0.236741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211234 5.747967
|
||
2 0.236033 6.422779
|
||
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= 0.236033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211233 5.747933
|
||
2 0.236031 6.422731
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -194.495826796460051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5289 %
|
||
|
||
Double Excitation Contribution : 4.4711 %
|
||
|
||
||T1||/||T2|| : 4.6223
|
||
|
||
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 | 114 | | -0.689613 |
|
||
| 3 7 | 1 1 | 129 | | 0.689613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.054385 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.102194 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054385 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.102194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195478
|
||
|
||
Printed all double excitations greater than 0.042290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9890 %
|
||
|
||
Double Excitation Contribution : 5.0110 %
|
||
|
||
||T1||/||T2|| : 4.3539
|
||
|
||
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 | 114 | | 0.687731 |
|
||
| 3 7 | 1 1 | 129 | | 0.687731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.076297 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.101356 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.076297 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.101356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.194925
|
||
|
||
Printed all double excitations greater than 0.044770
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.211233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211200 5.747047
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -194.520657748366915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5399 %
|
||
|
||
Double Excitation Contribution : 4.4601 %
|
||
|
||
||T1||/||T2|| : 4.6283
|
||
|
||
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 | 114 | | -0.689653 |
|
||
| 3 7 | 1 1 | 129 | | 0.689653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.054261 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.102042 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054261 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.102042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195489
|
||
|
||
Printed all double excitations greater than 0.042238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.789047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1844042952 5.0178961279
|
||
2 0.2037305646 5.5437906690
|
||
3 0.5076088827 13.8127403361
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.547453544123556
|
||
@@ 5 2 -194.528127274756599
|
||
@@ 5 3 -194.224248956647415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3855 % / 0.7898 %
|
||
|
||
||T1||/||T2|| : 9.1698
|
||
|
||
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 | 114 | | 0.699327 |
|
||
| 3 7 | 1 1 | 129 | | 0.699327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.035019 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.029255 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.036979 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.029255 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.036979 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.035019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2647 % / 1.0312 %
|
||
|
||
||T1||/||T2|| : 8.7272
|
||
|
||
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 | 114 | | -0.700377 |
|
||
| 3 7 | 1 1 | 129 | | 0.700377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.024317 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.042644 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.037239 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.042644 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.037239 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.024317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198700
|
||
|
||
|
||
Printed all double excitations greater than 0.022768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0335 % / 99.8885 %
|
||
|
||
||T1||/||T2|| : 0.0279
|
||
|
||
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 | 114 | | -0.019512 |
|
||
| 3 7 | 1 1 | 129 | | 0.019512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.689393 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.689393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.005585
|
||
|
||
|
||
Printed all double excitations greater than 0.199922
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183518 4.993773
|
||
2 0.202959 5.522804
|
||
3 0.532696 14.495400
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.532696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183583 4.995553
|
||
2 0.203016 5.524342
|
||
3 0.530728 14.441853
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.530728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183574 4.995303
|
||
2 0.203007 5.524100
|
||
3 0.530884 14.446095
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.530884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183575 4.995323
|
||
2 0.203008 5.524119
|
||
3 0.530872 14.445759
|
||
|
||
Converged root to diff. 0.000012 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -194.200985935941418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3671 % / 0.7619 %
|
||
|
||
||T1||/||T2|| : 9.3583
|
||
|
||
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 | 114 | | 0.699490 |
|
||
| 3 7 | 1 1 | 129 | | 0.699490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.033756 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.028292 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.036059 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.028292 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.036059 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.033756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2542 % / 0.9910 %
|
||
|
||
||T1||/||T2|| : 8.9055
|
||
|
||
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 | 114 | | -0.700557 |
|
||
| 3 7 | 1 1 | 129 | | 0.700557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023351 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.041349 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.036295 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.041349 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.036295 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198751
|
||
|
||
|
||
Printed all double excitations greater than 0.022318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0367 % / 99.9008 %
|
||
|
||
||T1||/||T2|| : 0.0250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.017420 |
|
||
| 3 7 | 1 1 | 129 | | 0.017420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.687998 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.687998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.004999
|
||
|
||
|
||
Printed all double excitations greater than 0.199938
|
||
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= 0.203008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182826 4.974951
|
||
2 0.202360 5.506485
|
||
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= 0.202360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182824 4.974888
|
||
2 0.202357 5.506424
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -194.529500465861560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3504 % / 0.7358 %
|
||
|
||
||T1||/||T2|| : 9.5429
|
||
|
||
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 | 114 | | 0.699646 |
|
||
| 3 7 | 1 1 | 129 | | 0.699646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.032600 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.027410 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.035187 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.027410 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035187 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.032600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198911
|
||
|
||
|
||
Printed all double excitations greater than 0.020844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2446 % / 0.9536 %
|
||
|
||
||T1||/||T2|| : 9.0806
|
||
|
||
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 | 114 | | -0.700728 |
|
||
| 3 7 | 1 1 | 129 | | 0.700728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022475 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.040137 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035393 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.040137 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035393 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.022475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021893
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.182824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182792 4.974034
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -194.549065462110320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3496 % / 0.7345 %
|
||
|
||
||T1||/||T2|| : 9.5520
|
||
|
||
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 | 114 | | 0.699653 |
|
||
| 3 7 | 1 1 | 129 | | 0.699653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.032550 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.027371 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.035148 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.027371 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035148 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.032550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198913
|
||
|
||
|
||
Printed all double excitations greater than 0.020824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.796616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2258349087 6.1452804689
|
||
2 0.3673903595 9.9972002276
|
||
3 0.4995029976 13.5921679815
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.506022930660265
|
||
@@ 6 2 -194.364467479859599
|
||
@@ 6 3 -194.232354841776555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8642 %
|
||
|
||
Double Excitation Contribution : 5.1358 %
|
||
|
||
||T1||/||T2|| : 4.2978
|
||
|
||
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 | 82 | | 0.958120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.077072 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.046218 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.119130 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.091044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.194797
|
||
|
||
Printed all double excitations greater than 0.045324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2475 %
|
||
|
||
Double Excitation Contribution : 6.7525 %
|
||
|
||
||T1||/||T2|| : 3.7161
|
||
|
||
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 | 83 | | 0.950407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.089586 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.115000 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.129194 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.100622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.193129
|
||
|
||
Printed all double excitations greater than 0.051971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1108 %
|
||
|
||
Double Excitation Contribution : 97.8892 %
|
||
|
||
||T1||/||T2|| : 0.1468
|
||
|
||
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 | 83 | | 0.141671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.425042 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.263505 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.818217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.029057
|
||
|
||
Printed all double excitations greater than 0.197878
|
||
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= 0.499503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225516 6.136615
|
||
2 0.367955 10.012571
|
||
3 0.531425 14.460816
|
||
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= 0.531425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225546 6.137428
|
||
2 0.367922 10.011655
|
||
3 0.528470 14.380390
|
||
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= 0.528470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225542 6.137310
|
||
2 0.367925 10.011758
|
||
3 0.528744 14.387846
|
||
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= 0.528744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225542 6.137321
|
||
2 0.367926 10.011765
|
||
3 0.528720 14.387196
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -194.203138102072444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1388 %
|
||
|
||
Double Excitation Contribution : 4.8612 %
|
||
|
||
||T1||/||T2|| : 4.4239
|
||
|
||
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 | 82 | | 0.959180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.070829 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.116758 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.088235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.195078
|
||
|
||
Printed all double excitations greater than 0.044096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0080 %
|
||
|
||
Double Excitation Contribution : 5.9920 %
|
||
|
||
||T1||/||T2|| : 3.9609
|
||
|
||
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 | 83 | | 0.953617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.078967 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.094864 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.126298 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.098234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193915
|
||
|
||
Printed all double excitations greater than 0.048957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9816 %
|
||
|
||
Double Excitation Contribution : 99.0184 %
|
||
|
||
||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 6 | 2 1 | 83 | | 0.093689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.474205 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.811121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.019815
|
||
|
||
Printed all double excitations greater than 0.199016
|
||
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= 0.367926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225406 6.133604
|
||
2 0.368057 10.015344
|
||
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= 0.368057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225406 6.133608
|
||
2 0.368057 10.015348
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -194.363800578339351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2620 %
|
||
|
||
Double Excitation Contribution : 4.7380 %
|
||
|
||
||T1||/||T2|| : 4.4839
|
||
|
||
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 | 82 | | 0.959660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.068164 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.115521 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.086842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.195204
|
||
|
||
Printed all double excitations greater than 0.043534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2866 %
|
||
|
||
Double Excitation Contribution : 5.7134 %
|
||
|
||
||T1||/||T2|| : 4.0624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.954767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.074576 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.087339 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.124856 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.096957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.194203
|
||
|
||
Printed all double excitations greater than 0.047805
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.225406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225299 6.130707
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.225299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225299 6.130703
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -194.506558628226514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3517 %
|
||
|
||
Double Excitation Contribution : 4.6483 %
|
||
|
||
||T1||/||T2|| : 4.5292
|
||
|
||
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 | 82 | | 0.960030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.066201 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.114603 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.085818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.195296
|
||
|
||
Printed all double excitations greater than 0.043120
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.751386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2082959988 5.6680224540
|
||
2 0.3637599091 9.8984106454
|
||
3 0.4923734512 13.3981631556
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.523561840522120
|
||
@@ 6 2 -194.368097930317845
|
||
@@ 6 3 -194.239484388159980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3133 % / 1.0319 %
|
||
|
||
||T1||/||T2|| : 8.5639
|
||
|
||
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 | 82 | | 0.977708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.026097 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.054274 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.036653 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.046251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.023196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8081 % / 1.6444 %
|
||
|
||
||T1||/||T2|| : 6.3067
|
||
|
||
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 | 83 | | 0.972818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.049373 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.058176 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.059167 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.040792 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.051890 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.067616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.197532
|
||
|
||
|
||
Printed all double excitations greater than 0.031321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4682 %
|
||
|
||
Double Excitation Contribution (+/-): 82.7111 % / 15.8207 %
|
||
|
||
||T1||/||T2|| : 0.1221
|
||
|
||
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 | 83 | | 0.112447 |
|
||
| 1 6 | 3 1 | 84 | | 0.028334 |
|
||
| 4 7 | 1 1 | 109 | | 0.028334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.215325 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.313780 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.895257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.024234
|
||
|
||
|
||
Printed all double excitations greater than 0.198526
|
||
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= 0.492373
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207833 5.655429
|
||
2 0.364161 9.909336
|
||
3 0.517663 14.086332
|
||
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= 0.517663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207873 5.656516
|
||
2 0.364141 9.908794
|
||
3 0.515564 14.029213
|
||
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= 0.515564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207865 5.656300
|
||
2 0.364134 9.908593
|
||
3 0.515740 14.034010
|
||
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= 0.515740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207866 5.656318
|
||
2 0.364135 9.908611
|
||
3 0.515726 14.033607
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -194.216132254208276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3016 % / 0.9867 %
|
||
|
||
||T1||/||T2|| : 8.7534
|
||
|
||
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 | 82 | | 0.977864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.023860 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.053015 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.035401 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.045218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198708
|
||
|
||
|
||
Printed all double excitations greater than 0.022701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6516 % / 1.4721 %
|
||
|
||
||T1||/||T2|| : 6.7889
|
||
|
||
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 | 83 | | 0.974072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.043789 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.050088 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.058067 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.040015 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.050697 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.055865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.197865
|
||
|
||
|
||
Printed all double excitations greater than 0.029146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7645 %
|
||
|
||
Double Excitation Contribution (+/-): 27.5530 % / 70.6825 %
|
||
|
||
||T1||/||T2|| : 0.1340
|
||
|
||
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 | 82 | | -0.087706 |
|
||
| 1 6 | 2 1 | 83 | | 0.098866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.326568 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.268796 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.514586 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.688055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.026567
|
||
|
||
|
||
Printed all double excitations greater than 0.198228
|
||
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= 0.364135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207649 5.650409
|
||
2 0.364243 9.911568
|
||
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= 0.364243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207649 5.650419
|
||
2 0.364244 9.911579
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -194.367614009743590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2956 % / 0.9641 %
|
||
|
||
||T1||/||T2|| : 8.8535
|
||
|
||
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 | 82 | | 0.977947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.022804 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.052338 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.034743 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.044643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198736
|
||
|
||
|
||
Printed all double excitations greater than 0.022447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5942 % / 1.3967 %
|
||
|
||
||T1||/||T2|| : 7.0163
|
||
|
||
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 | 83 | | 0.974569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.041061 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.046464 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.057464 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.039509 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.050046 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.051092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.197999
|
||
|
||
|
||
Printed all double excitations greater than 0.028220
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207453 5.645081
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207452 5.645065
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -194.524405515862952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2904 % / 0.9448 %
|
||
|
||
||T1||/||T2|| : 8.9421
|
||
|
||
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 | 82 | | 0.978035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.051742 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | 0.034170 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.044140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022228
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.796616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2258349087 6.1452804689
|
||
2 0.3673903595 9.9972002276
|
||
3 0.4995029977 13.5921679832
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.506022930659555
|
||
@@ 7 2 -194.364467479860082
|
||
@@ 7 3 -194.232354841715619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8642 %
|
||
|
||
Double Excitation Contribution : 5.1358 %
|
||
|
||
||T1||/||T2|| : 4.2978
|
||
|
||
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 | 90 | | 0.958120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.046218 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.077072 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.119130 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.091044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.194797
|
||
|
||
Printed all double excitations greater than 0.045324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2475 %
|
||
|
||
Double Excitation Contribution : 6.7525 %
|
||
|
||
||T1||/||T2|| : 3.7161
|
||
|
||
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 | 91 | | 0.950407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.115000 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.089586 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.100622 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.129194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.193129
|
||
|
||
Printed all double excitations greater than 0.051971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1108 %
|
||
|
||
Double Excitation Contribution : 97.8892 %
|
||
|
||
||T1||/||T2|| : 0.1468
|
||
|
||
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 | 91 | | 0.141671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.263505 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.425042 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.818217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.029057
|
||
|
||
Printed all double excitations greater than 0.197878
|
||
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= 0.499503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225516 6.136615
|
||
2 0.367955 10.012571
|
||
3 0.531425 14.460816
|
||
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= 0.531425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225546 6.137428
|
||
2 0.367922 10.011655
|
||
3 0.528470 14.380390
|
||
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= 0.528470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225542 6.137310
|
||
2 0.367925 10.011758
|
||
3 0.528744 14.387846
|
||
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= 0.528744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225542 6.137321
|
||
2 0.367926 10.011765
|
||
3 0.528720 14.387196
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -194.203138102072558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1388 %
|
||
|
||
Double Excitation Contribution : 4.8612 %
|
||
|
||
||T1||/||T2|| : 4.4239
|
||
|
||
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 | 90 | | 0.959180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.070829 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.116758 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.088235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.195078
|
||
|
||
Printed all double excitations greater than 0.044096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0080 %
|
||
|
||
Double Excitation Contribution : 5.9920 %
|
||
|
||
||T1||/||T2|| : 3.9609
|
||
|
||
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 | 91 | | 0.953617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.094864 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.078967 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.098234 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.126298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193915
|
||
|
||
Printed all double excitations greater than 0.048957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9816 %
|
||
|
||
Double Excitation Contribution : 99.0184 %
|
||
|
||
||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 7 | 2 1 | 91 | | 0.093689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.474205 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.811121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.019815
|
||
|
||
Printed all double excitations greater than 0.199016
|
||
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= 0.367926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225406 6.133604
|
||
2 0.368057 10.015344
|
||
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= 0.368057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225406 6.133608
|
||
2 0.368057 10.015348
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -194.363800578339266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2620 %
|
||
|
||
Double Excitation Contribution : 4.7380 %
|
||
|
||
||T1||/||T2|| : 4.4839
|
||
|
||
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 | 90 | | 0.959660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.068164 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.115521 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.086842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.195204
|
||
|
||
Printed all double excitations greater than 0.043534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2866 %
|
||
|
||
Double Excitation Contribution : 5.7134 %
|
||
|
||
||T1||/||T2|| : 4.0624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.954767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.087339 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.074576 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.096957 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.124856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.194203
|
||
|
||
Printed all double excitations greater than 0.047805
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.225406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225299 6.130707
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.225299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225299 6.130703
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -194.506558628226429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3517 %
|
||
|
||
Double Excitation Contribution : 4.6483 %
|
||
|
||
||T1||/||T2|| : 4.5292
|
||
|
||
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 | 90 | | 0.960030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.066201 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.114603 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.085818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.195296
|
||
|
||
Printed all double excitations greater than 0.043120
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.751386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2082959987 5.6680224497
|
||
2 0.3637599090 9.8984106437
|
||
3 0.4923734504 13.3981631332
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.523561840679804
|
||
@@ 7 2 -194.368097930379804
|
||
@@ 7 3 -194.239484388986028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3133 % / 1.0319 %
|
||
|
||
||T1||/||T2|| : 8.5639
|
||
|
||
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 | 90 | | 0.977708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.026097 |
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.036653 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.054274 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.046251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.023196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8081 % / 1.6444 %
|
||
|
||
||T1||/||T2|| : 6.3067
|
||
|
||
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 | 91 | | 0.972818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.067616 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.058177 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.049372 |
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.040792 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.051890 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.059168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.197532
|
||
|
||
|
||
Printed all double excitations greater than 0.031321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4682 %
|
||
|
||
Double Excitation Contribution (+/-): 82.7111 % / 15.8207 %
|
||
|
||
||T1||/||T2|| : 0.1221
|
||
|
||
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 | 91 | | 0.112447 |
|
||
| 1 7 | 3 1 | 92 | | -0.028335 |
|
||
| 4 6 | 1 1 | 82 | | 0.028333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.895257 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.313754 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.215351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.024234
|
||
|
||
|
||
Printed all double excitations greater than 0.198526
|
||
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= 0.492373
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207833 5.655429
|
||
2 0.364161 9.909336
|
||
3 0.517663 14.086332
|
||
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= 0.517663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207873 5.656517
|
||
2 0.364141 9.908793
|
||
3 0.515564 14.029212
|
||
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= 0.515564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207865 5.656301
|
||
2 0.364134 9.908580
|
||
3 0.515740 14.034010
|
||
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= 0.515740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207866 5.656319
|
||
2 0.364134 9.908598
|
||
3 0.515726 14.033607
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -194.216132238818091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3016 % / 0.9867 %
|
||
|
||
||T1||/||T2|| : 8.7534
|
||
|
||
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 | 90 | | 0.977864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.023859 |
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.035402 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.053014 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.045217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198708
|
||
|
||
|
||
Printed all double excitations greater than 0.022701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6516 % / 1.4721 %
|
||
|
||
||T1||/||T2|| : 6.7888
|
||
|
||
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 | 91 | | 0.974071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.055867 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.050089 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.043790 |
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.040014 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.050697 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.058066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.197865
|
||
|
||
|
||
Printed all double excitations greater than 0.029146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7651 %
|
||
|
||
Double Excitation Contribution (+/-): 27.5446 % / 70.6903 %
|
||
|
||
||T1||/||T2|| : 0.1340
|
||
|
||
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 | 90 | | -0.087720 |
|
||
| 1 7 | 2 1 | 91 | | 0.098881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.514513 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.268894 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.326565 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.688086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.026571
|
||
|
||
|
||
Printed all double excitations greater than 0.198227
|
||
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= 0.364134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207649 5.650409
|
||
2 0.364243 9.911568
|
||
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= 0.364243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207649 5.650419
|
||
2 0.364244 9.911579
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -194.367614005265580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2956 % / 0.9641 %
|
||
|
||
||T1||/||T2|| : 8.8535
|
||
|
||
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 | 90 | | 0.977947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.022804 |
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.034742 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.052338 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.044643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198736
|
||
|
||
|
||
Printed all double excitations greater than 0.022447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5942 % / 1.3967 %
|
||
|
||
||T1||/||T2|| : 7.0163
|
||
|
||
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 | 91 | | 0.974569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.051092 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.046464 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.041061 |
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.039509 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.050046 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.057464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.197999
|
||
|
||
|
||
Printed all double excitations greater than 0.028220
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207453 5.645081
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207452 5.645065
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -194.524405516198811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2904 % / 0.9448 %
|
||
|
||
||T1||/||T2|| : 8.9421
|
||
|
||
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 | 90 | | 0.978035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | -0.034170 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.051742 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.044140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022228
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.783357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2122176557 5.7747361654
|
||
2 0.2181372997 5.9358178737
|
||
3 0.4903281822 13.3425085541
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.519640183666951
|
||
@@ 8 2 -194.513720539631066
|
||
@@ 8 3 -194.241529657195400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2100 %
|
||
|
||
Double Excitation Contribution : 4.7900 %
|
||
|
||
||T1||/||T2|| : 4.4584
|
||
|
||
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 | 70 | | 0.688459 |
|
||
| 3 6 | 1 1 | 55 | | 0.688459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.088610 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.075750 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.088610 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.075750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.195151
|
||
|
||
Printed all double excitations greater than 0.043772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5206 %
|
||
|
||
Double Excitation Contribution : 4.4794 %
|
||
|
||
||T1||/||T2|| : 4.6179
|
||
|
||
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 | 70 | | 0.689495 |
|
||
| 3 6 | 1 1 | 55 | | -0.689495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.089593 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.072596 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.089593 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.072596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.195469
|
||
|
||
Printed all double excitations greater than 0.042329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2945 %
|
||
|
||
Double Excitation Contribution : 99.7055 %
|
||
|
||
||T1||/||T2|| : 0.0543
|
||
|
||
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 | 70 | | 0.038071 |
|
||
| 3 6 | 1 1 | 55 | | -0.038071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.692720 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.692720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.010853
|
||
|
||
Printed all double excitations greater than 0.199705
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.490328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211616 5.758354
|
||
2 0.217505 5.918599
|
||
3 0.522352 14.213929
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.522352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211674 5.759933
|
||
2 0.217565 5.920239
|
||
3 0.519302 14.130939
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.519302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211667 5.759748
|
||
2 0.217558 5.920042
|
||
3 0.519597 14.138949
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.519597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211668 5.759766
|
||
2 0.217558 5.920061
|
||
3 0.519569 14.138179
|
||
|
||
Converged root to diff. 0.000028 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -194.212289317394863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3853 %
|
||
|
||
Double Excitation Contribution : 4.6147 %
|
||
|
||
||T1||/||T2|| : 4.5464
|
||
|
||
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 | 70 | | 0.689093 |
|
||
| 3 6 | 1 1 | 55 | | 0.689093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.086427 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.073705 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.086427 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.073705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.195331
|
||
|
||
Printed all double excitations greater than 0.042964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6880 %
|
||
|
||
Double Excitation Contribution : 4.3120 %
|
||
|
||
||T1||/||T2|| : 4.7108
|
||
|
||
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 | 70 | | 0.690100 |
|
||
| 3 6 | 1 1 | 55 | | -0.690100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.087366 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.070446 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.087366 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.070446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.195641
|
||
|
||
Printed all double excitations greater than 0.041531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2262 %
|
||
|
||
Double Excitation Contribution : 99.7738 %
|
||
|
||
||T1||/||T2|| : 0.0476
|
||
|
||
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 | 70 | | 0.033312 |
|
||
| 3 6 | 1 1 | 55 | | -0.033312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.691295 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.691295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.009512
|
||
|
||
Printed all double excitations greater than 0.199774
|
||
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= 0.217558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211210 5.747322
|
||
2 0.217074 5.906888
|
||
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= 0.217074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211209 5.747299
|
||
2 0.217073 5.906863
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -194.514784623586479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5374 %
|
||
|
||
Double Excitation Contribution : 4.4626 %
|
||
|
||
||T1||/||T2|| : 4.6269
|
||
|
||
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 | 70 | | 0.689643 |
|
||
| 3 6 | 1 1 | 55 | | 0.689643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.084486 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.071871 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.084486 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.071871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.195486
|
||
|
||
Printed all double excitations greater than 0.042250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8326 %
|
||
|
||
Double Excitation Contribution : 4.1674 %
|
||
|
||
||T1||/||T2|| : 4.7954
|
||
|
||
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 | 70 | | 0.690624 |
|
||
| 3 6 | 1 1 | 55 | | -0.690624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.085388 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.068557 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.085388 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.068557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195788
|
||
|
||
Printed all double excitations greater than 0.040828
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.211209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211202 5.747097
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -194.520655919506510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5398 %
|
||
|
||
Double Excitation Contribution : 4.4602 %
|
||
|
||
||T1||/||T2|| : 4.6282
|
||
|
||
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 | 70 | | 0.689652 |
|
||
| 3 6 | 1 1 | 55 | | 0.689652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.084460 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.071847 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.084460 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.071847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.195489
|
||
|
||
Printed all double excitations greater than 0.042239
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.753510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2036182121 5.5407334019
|
||
2 0.2195454452 5.9741354617
|
||
3 0.4783482957 13.0165192592
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.528239627257847
|
||
@@ 8 2 -194.512312394140253
|
||
@@ 8 3 -194.253509543716348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2630 % / 1.0250 %
|
||
|
||
||T1||/||T2|| : 8.7545
|
||
|
||
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 | 70 | | 0.700405 |
|
||
| 3 6 | 1 1 | 55 | | 0.700405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.024162 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.041832 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.024162 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.037709 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.041832 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.037709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198708
|
||
|
||
|
||
Printed all double excitations greater than 0.022698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3083 % / 1.1538 %
|
||
|
||
||T1||/||T2|| : 8.2096
|
||
|
||
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 | 70 | | -0.700370 |
|
||
| 3 6 | 1 1 | 55 | | 0.700370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.041816 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.039067 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.041816 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.039067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198533
|
||
|
||
|
||
Printed all double excitations greater than 0.024183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3786 %
|
||
|
||
Double Excitation Contribution (+/-): 98.6237 % / 0.9976 %
|
||
|
||
||T1||/||T2|| : 0.0617
|
||
|
||
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 | 70 | | 0.043279 |
|
||
| 3 6 | 1 1 | 55 | | -0.043279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.972784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.012307
|
||
|
||
|
||
Printed all double excitations greater than 0.199621
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202894 5.521028
|
||
2 0.219017 5.959743
|
||
3 0.505760 13.762420
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202957 5.522753
|
||
2 0.219060 5.960924
|
||
3 0.503353 13.696935
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.503353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202947 5.522463
|
||
2 0.219050 5.960650
|
||
3 0.503567 13.702748
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.503567
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202948 5.522489
|
||
2 0.219051 5.960674
|
||
3 0.503548 13.702233
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -194.228310035076618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2533 % / 0.9878 %
|
||
|
||
||T1||/||T2|| : 8.9204
|
||
|
||
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 | 70 | | 0.700573 |
|
||
| 3 6 | 1 1 | 55 | | 0.700573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.023280 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.040809 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.023280 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.036660 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.040809 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.036660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2930 % / 1.1062 %
|
||
|
||
||T1||/||T2|| : 8.3948
|
||
|
||
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 | 70 | | -0.700594 |
|
||
| 3 6 | 1 1 | 55 | | 0.700594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.040750 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.038092 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.040750 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.038092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2973 %
|
||
|
||
Double Excitation Contribution (+/-): 98.6493 % / 1.0533 %
|
||
|
||
||T1||/||T2|| : 0.0546
|
||
|
||
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 | 70 | | 0.038325 |
|
||
| 3 6 | 1 1 | 55 | | -0.038325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.970969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.010905
|
||
|
||
|
||
Printed all double excitations greater than 0.199702
|
||
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= 0.219051
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202387 5.507239
|
||
2 0.218636 5.949400
|
||
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= 0.218636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202386 5.507200
|
||
2 0.218635 5.949362
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -194.513222817884611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2450 % / 0.9552 %
|
||
|
||
||T1||/||T2|| : 9.0731
|
||
|
||
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 | 70 | | 0.700721 |
|
||
| 3 6 | 1 1 | 55 | | 0.700721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.022512 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.039893 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.022512 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.035728 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.039893 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.035728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.198796
|
||
|
||
|
||
Printed all double excitations greater than 0.021911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2807 % / 1.0656 %
|
||
|
||
||T1||/||T2|| : 8.5601
|
||
|
||
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 | 70 | | -0.700782 |
|
||
| 3 6 | 1 1 | 55 | | 0.700782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.039796 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.037196 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.039796 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.037196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.198649
|
||
|
||
|
||
Printed all double excitations greater than 0.023206
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202364 5.506594
|
||
|
||
Converged root to diff. 0.000022 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -194.529494224224919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2446 % / 0.9537 %
|
||
|
||
||T1||/||T2|| : 9.0804
|
||
|
||
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 | 70 | | 0.700728 |
|
||
| 3 6 | 1 1 | 55 | | 0.700728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.022482 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.039855 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.022482 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.035690 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.039855 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.035690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021893
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -194.1846081588
|
||
Total MP2 energy: -194.7230840843
|
||
Total CC2 energy: -194.7249252936
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5548386 | 15.09793 | 121772.996 | 97.90 |
|
||
| ^1Ag | 2 | 0.6802002 | 18.50919 | 149286.697 | 96.19 |
|
||
| ^1Ag | 3 | 1.0951762 | 29.80126 | 240363.393 | 2.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5104638 | 13.89043 | 112033.847 | 99.39 |
|
||
| ^3Ag | 2 | 0.5332458 | 14.51036 | 117033.926 | 99.28 |
|
||
| ^3Ag | 3 | 1.1562661 | 31.46360 | 253771.076 | 98.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2196949 | 5.97820 | 48217.455 | 95.84 |
|
||
| ^1B3u | 2 | 0.8653464 | 23.54727 | 189921.591 | 95.33 |
|
||
| ^1B3u | 3 | 1.1926133 | 32.45266 | 261748.369 | 2.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2067044 | 5.62471 | 45366.369 | 98.72 |
|
||
| ^3B3u | 2 | 0.8431890 | 22.94434 | 185058.601 | 98.72 |
|
||
| ^3B3u | 3 | 1.1920623 | 32.43766 | 261627.421 | 15.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2196947 | 5.97820 | 48217.406 | 95.84 |
|
||
| ^1B2u | 2 | 0.8653468 | 23.54728 | 189921.660 | 95.33 |
|
||
| ^1B2u | 3 | 1.1926133 | 32.45266 | 261748.368 | 2.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2067045 | 5.62472 | 45366.394 | 98.72 |
|
||
| ^3B2u | 2 | 0.8431870 | 22.94429 | 185058.161 | 98.72 |
|
||
| ^3B2u | 3 | 1.1920621 | 32.43766 | 261627.397 | 15.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5516204 | 15.01035 | 121066.674 | 97.47 |
|
||
| ^1B1g | 2 | 0.5548387 | 15.09793 | 121773.025 | 96.97 |
|
||
| ^1B1g | 3 | 1.0968389 | 29.84650 | 240728.305 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5332458 | 14.51036 | 117033.926 | 99.28 |
|
||
| ^3B1g | 2 | 0.5505123 | 14.98020 | 120823.491 | 99.12 |
|
||
| ^3B1g | 3 | 1.0968369 | 29.84645 | 240727.867 | 0.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2079121 | 5.65758 | 45631.438 | 96.83 |
|
||
| ^1B1u | 2 | 0.2317418 | 6.30601 | 50861.440 | 96.34 |
|
||
| ^1B1u | 3 | 1.1540407 | 31.40305 | 253282.662 | 4.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1787599 | 4.86430 | 39233.254 | 99.13 |
|
||
| ^3B1u | 2 | 0.1980767 | 5.38994 | 43472.813 | 99.05 |
|
||
| ^3B1u | 3 | 1.1529648 | 31.37377 | 253046.516 | 73.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2230342 | 6.06907 | 48950.348 | 96.76 |
|
||
| ^1B2g | 2 | 0.3648499 | 9.92807 | 80075.299 | 96.42 |
|
||
| ^1B2g | 3 | 0.8923718 | 24.28267 | 195852.967 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2047665 | 5.57198 | 44941.059 | 99.06 |
|
||
| ^3B2g | 2 | 0.3609876 | 9.82297 | 79227.611 | 98.81 |
|
||
| ^3B2g | 3 | 0.8719484 | 23.72692 | 191370.550 | 99.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2230342 | 6.06907 | 48950.351 | 96.76 |
|
||
| ^1B3g | 2 | 0.3648499 | 9.92807 | 80075.294 | 96.42 |
|
||
| ^1B3g | 3 | 0.8923715 | 24.28266 | 195852.914 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2047666 | 5.57198 | 44941.074 | 99.06 |
|
||
| ^3B3g | 2 | 0.3609878 | 9.82298 | 79227.660 | 98.81 |
|
||
| ^3B3g | 3 | 0.8719511 | 23.72700 | 191371.151 | 99.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2079121 | 5.65758 | 45631.436 | 96.83 |
|
||
| ^1Au | 2 | 0.2134399 | 5.80799 | 46844.638 | 97.01 |
|
||
| ^1Au | 3 | 1.1569175 | 31.48133 | 253914.042 | 0.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1980765 | 5.38993 | 43472.758 | 99.05 |
|
||
| ^3Au | 2 | 0.2145995 | 5.83955 | 47099.148 | 98.95 |
|
||
| ^3Au | 3 | 1.1567427 | 31.47657 | 253875.685 | 0.20 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -194.1700866961
|
||
2 ^1Ag -194.0447250481
|
||
3 ^1Ag -193.6297490804
|
||
1 ^3Ag -194.2144615240
|
||
2 ^3Ag -194.1916794858
|
||
3 ^3Ag -193.5686591828
|
||
1 ^1B3u -194.5052304035
|
||
2 ^1B3u -193.8595788473
|
||
3 ^1B3u -193.5323119618
|
||
1 ^3B3u -194.5182209041
|
||
2 ^3B3u -193.8817362585
|
||
3 ^3B3u -193.5328630400
|
||
1 ^1B2u -194.5052306243
|
||
2 ^1B2u -193.8595785312
|
||
3 ^1B2u -193.5323119642
|
||
1 ^3B2u -194.5182207918
|
||
2 ^3B2u -193.8817382627
|
||
3 ^3B2u -193.5328631525
|
||
1 ^1B1g -194.1733049351
|
||
2 ^1B1g -194.1700865620
|
||
3 ^1B1g -193.6280864212
|
||
1 ^3B1g -194.1916794858
|
||
2 ^3B1g -194.1744129552
|
||
3 ^3B1g -193.6280884165
|
||
1 ^1B1u -194.5170131599
|
||
2 ^1B1u -194.4931835179
|
||
3 ^1B1u -193.5708845603
|
||
1 ^3B1u -194.5461654328
|
||
2 ^3B1u -194.5268485820
|
||
3 ^3B1u -193.5719605233
|
||
1 ^1B2g -194.5018910940
|
||
2 ^1B2g -194.3600753803
|
||
3 ^1B2g -193.8325535068
|
||
1 ^3B2g -194.5201587586
|
||
2 ^3B2g -194.3639377331
|
||
3 ^3B2g -193.8529769001
|
||
1 ^1B3g -194.5018910825
|
||
2 ^1B3g -194.3600754065
|
||
3 ^1B3g -193.8325537477
|
||
1 ^3B3g -194.5201586917
|
||
2 ^3B3g -194.3639375113
|
||
3 ^3B3g -193.8529741623
|
||
1 ^1Au -194.5170131711
|
||
2 ^1Au -194.5114854167
|
||
3 ^1Au -193.5680077843
|
||
1 ^3Au -194.5268488319
|
||
2 ^3Au -194.5103257850
|
||
3 ^3Au -193.5681825491
|
||
|
||
|
||
Total SCF energy: -194.1846081588
|
||
Total RSTAR energy: -194.7249252936
|
||
Total CCSD energy: -194.7190816137
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5511347 | 14.99714 | 120960.080 | 97.14 |
|
||
| ^1Ag | 2 | 0.6880653 | 18.72321 | 151012.875 | 72.58 |
|
||
| ^1Ag | 3 | 0.6932062 | 18.86310 | 152141.169 | 0.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5072178 | 13.80210 | 111321.431 | 99.34 |
|
||
| ^3Ag | 2 | 0.5302708 | 14.42940 | 116380.994 | 99.13 |
|
||
| ^3Ag | 3 | 0.7252857 | 19.73603 | 159181.815 | 0.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2284400 | 6.21617 | 50136.774 | 96.17 |
|
||
| ^1B3u | 2 | 0.7203044 | 19.60048 | 158088.550 | 0.02 |
|
||
| ^1B3u | 3 | 0.8184623 | 22.27149 | 179631.719 | 14.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2139935 | 5.82306 | 46966.152 | 98.92 |
|
||
| ^3B3u | 2 | 0.6766233 | 18.41186 | 148501.641 | 0.01 |
|
||
| ^3B3u | 3 | 0.7033721 | 19.13973 | 154372.328 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2284400 | 6.21617 | 50136.774 | 96.17 |
|
||
| ^1B2u | 2 | 0.7203044 | 19.60048 | 158088.550 | 0.02 |
|
||
| ^1B2u | 3 | 0.8184623 | 22.27149 | 179631.719 | 14.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2139936 | 5.82306 | 46966.167 | 98.92 |
|
||
| ^3B2u | 2 | 0.6766233 | 18.41186 | 148501.642 | 0.01 |
|
||
| ^3B2u | 3 | 0.7179710 | 19.53698 | 157576.418 | 1.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5487713 | 14.93283 | 120441.373 | 96.54 |
|
||
| ^1B1g | 2 | 0.5511350 | 14.99715 | 120960.142 | 95.60 |
|
||
| ^1B1g | 3 | 0.6932062 | 18.86310 | 152141.170 | 0.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5302690 | 14.42935 | 116380.597 | 99.13 |
|
||
| ^3B1g | 2 | 0.5469636 | 14.88364 | 120044.628 | 98.85 |
|
||
| ^3B1g | 3 | 0.6566625 | 17.86870 | 144120.768 | 1.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2105205 | 5.72855 | 46203.904 | 96.70 |
|
||
| ^1B1u | 2 | 0.2363150 | 6.43046 | 51865.149 | 96.41 |
|
||
| ^1B1u | 3 | 0.8327652 | 22.66069 | 182770.828 | 0.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1801566 | 4.90231 | 39539.809 | 99.20 |
|
||
| ^3B1u | 2 | 0.2004665 | 5.45497 | 43997.308 | 99.12 |
|
||
| ^3B1u | 3 | 0.7890470 | 21.47106 | 173175.788 | 0.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2260607 | 6.15142 | 49614.589 | 96.70 |
|
||
| ^1B2g | 2 | 0.3699386 | 10.06654 | 81192.134 | 96.47 |
|
||
| ^1B2g | 3 | 0.7966164 | 21.67703 | 174837.089 | 0.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2067297 | 5.62540 | 45371.916 | 99.11 |
|
||
| ^3B2g | 2 | 0.3655331 | 9.94666 | 80225.244 | 98.91 |
|
||
| ^3B2g | 3 | 0.7513857 | 20.44625 | 164910.105 | 0.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2260607 | 6.15142 | 49614.589 | 96.70 |
|
||
| ^1B3g | 2 | 0.3699386 | 10.06654 | 81192.133 | 96.47 |
|
||
| ^1B3g | 3 | 0.7966164 | 21.67703 | 174837.089 | 0.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2067297 | 5.62540 | 45371.916 | 99.11 |
|
||
| ^3B3g | 2 | 0.3655331 | 9.94666 | 80225.244 | 98.91 |
|
||
| ^3B3g | 3 | 0.7513857 | 20.44625 | 164910.106 | 0.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2105205 | 5.72855 | 46203.898 | 96.70 |
|
||
| ^1Au | 2 | 0.2161118 | 5.88070 | 47431.050 | 96.93 |
|
||
| ^1Au | 3 | 0.7833573 | 21.31624 | 171927.042 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2004665 | 5.45497 | 43997.308 | 99.12 |
|
||
| ^3Au | 2 | 0.2177028 | 5.92399 | 47780.244 | 99.03 |
|
||
| ^3Au | 3 | 0.7535103 | 20.50406 | 165376.385 | 0.06 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -194.1679469297
|
||
2 ^1Ag -194.0310163205
|
||
3 ^1Ag -194.0258754352
|
||
1 ^3Ag -194.2118638466
|
||
2 ^3Ag -194.1888107821
|
||
3 ^3Ag -193.9937958927
|
||
1 ^1B3u -194.4906416610
|
||
2 ^1B3u -193.9987771753
|
||
3 ^1B3u -193.9006192723
|
||
1 ^3B3u -194.5050880770
|
||
2 ^3B3u -194.0424583467
|
||
3 ^3B3u -194.0157095257
|
||
1 ^1B2u -194.4906416609
|
||
2 ^1B2u -193.9987771754
|
||
3 ^1B2u -193.9006192723
|
||
1 ^3B2u -194.5050880071
|
||
2 ^3B2u -194.0424583422
|
||
3 ^3B2u -194.0011106207
|
||
1 ^1B1g -194.1703103335
|
||
2 ^1B1g -194.1679466477
|
||
3 ^1B1g -194.0258754319
|
||
1 ^3B1g -194.1888125931
|
||
2 ^3B1g -194.1721180380
|
||
3 ^3B1g -194.0624190734
|
||
1 ^1B1u -194.5085611340
|
||
2 ^1B1u -194.4827666038
|
||
3 ^1B1u -193.8863164410
|
||
1 ^3B1u -194.5389249867
|
||
2 ^3B1u -194.5186151257
|
||
3 ^3B1u -193.9300346571
|
||
1 ^1B2g -194.4930209091
|
||
2 ^1B2g -194.3491430297
|
||
3 ^1B2g -193.9224652135
|
||
1 ^3B2g -194.5123519516
|
||
2 ^3B2g -194.3535485034
|
||
3 ^3B2g -193.9676958833
|
||
1 ^1B3g -194.4930209101
|
||
2 ^1B3g -194.3491430304
|
||
3 ^1B3g -193.9224652146
|
||
1 ^3B3g -194.5123519526
|
||
2 ^3B3g -194.3535485036
|
||
3 ^3B3g -193.9676958770
|
||
1 ^1Au -194.5085611616
|
||
2 ^1Au -194.5029698469
|
||
3 ^1Au -193.9357243626
|
||
1 ^3Au -194.5186151257
|
||
2 ^3Au -194.5013788015
|
||
3 ^3Au -193.9655713525
|
||
|
||
|
||
Total SCF energy: -194.1846081588
|
||
Total RSTAR energy: -194.7190816137
|
||
Total CC3 energy: -194.7318578394
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4819920 | 13.11567 | 105785.011 | 2.76 |
|
||
| ^1Ag | 2 | 0.4906055 | 13.35005 | 107675.461 | 0.02 |
|
||
| ^1Ag | 3 | 0.5278480 | 14.36348 | 115849.252 | 0.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4914965 | 13.37430 | 107871.010 | 66.16 |
|
||
| ^3Ag | 2 | 0.5053288 | 13.75070 | 110906.860 | 32.61 |
|
||
| ^3Ag | 3 | 0.5201390 | 14.15370 | 114157.321 | 88.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2277154 | 6.19645 | 49977.743 | 94.40 |
|
||
| ^1B3u | 2 | 0.4856117 | 13.21417 | 106579.438 | 0.15 |
|
||
| ^1B3u | 3 | 0.6031693 | 16.41307 | 132380.366 | 0.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2147196 | 5.84282 | 47125.496 | 98.38 |
|
||
| ^3B3u | 2 | 0.4626763 | 12.59006 | 101545.700 | 0.10 |
|
||
| ^3B3u | 3 | 0.4922703 | 13.39536 | 108040.836 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2277154 | 6.19645 | 49977.743 | 94.40 |
|
||
| ^1B2u | 2 | 0.4856117 | 13.21417 | 106579.438 | 0.15 |
|
||
| ^1B2u | 3 | 0.6031693 | 16.41307 | 132380.366 | 0.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2147196 | 5.84282 | 47125.495 | 98.38 |
|
||
| ^3B2u | 2 | 0.4626765 | 12.59007 | 101545.744 | 0.10 |
|
||
| ^3B2u | 3 | 0.4978579 | 13.54740 | 109267.186 | 0.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4819905 | 13.11563 | 105784.682 | 1.52 |
|
||
| ^1B1g | 2 | 0.5373956 | 14.62328 | 117944.701 | 65.73 |
|
||
| ^1B1g | 3 | 0.5458584 | 14.85356 | 119802.067 | 82.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4415185 | 12.01433 | 96902.102 | 1.64 |
|
||
| ^3B1g | 2 | 0.5053295 | 13.75071 | 110907.002 | 32.60 |
|
||
| ^3B1g | 3 | 0.5204964 | 14.16343 | 114235.751 | 72.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2112001 | 5.74705 | 46353.062 | 95.54 |
|
||
| ^1B1u | 2 | 0.2360310 | 6.42273 | 51802.826 | 94.99 |
|
||
| ^1B1u | 3 | 0.5699595 | 15.50939 | 125091.651 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1827924 | 4.97403 | 40118.289 | 98.92 |
|
||
| ^3B1u | 2 | 0.2023574 | 5.50642 | 44412.310 | 98.80 |
|
||
| ^3B1u | 3 | 0.5308719 | 14.44576 | 116512.914 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2252992 | 6.13070 | 49447.461 | 95.35 |
|
||
| ^1B2g | 2 | 0.3680573 | 10.01535 | 80779.231 | 94.29 |
|
||
| ^1B2g | 3 | 0.5287197 | 14.38720 | 116040.568 | 0.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2074523 | 5.64506 | 45530.522 | 98.76 |
|
||
| ^3B2g | 2 | 0.3642438 | 9.91158 | 79942.279 | 98.01 |
|
||
| ^3B2g | 3 | 0.5157256 | 14.03361 | 113188.682 | 1.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2252992 | 6.13070 | 49447.461 | 95.35 |
|
||
| ^1B3g | 2 | 0.3680573 | 10.01535 | 80779.231 | 94.29 |
|
||
| ^1B3g | 3 | 0.5287197 | 14.38720 | 116040.568 | 0.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2074523 | 5.64506 | 45530.522 | 98.76 |
|
||
| ^3B3g | 2 | 0.3642438 | 9.91158 | 79942.280 | 98.01 |
|
||
| ^3B3g | 3 | 0.5157256 | 14.03361 | 113188.685 | 1.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2112019 | 5.74710 | 46353.463 | 95.54 |
|
||
| ^1Au | 2 | 0.2170732 | 5.90686 | 47642.064 | 95.83 |
|
||
| ^1Au | 3 | 0.5195685 | 14.13818 | 114032.109 | 0.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2023636 | 5.50659 | 44413.679 | 98.80 |
|
||
| ^3Au | 2 | 0.2186350 | 5.94936 | 47984.840 | 98.65 |
|
||
| ^3Au | 3 | 0.5035478 | 13.70223 | 110515.968 | 0.30 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -194.2498658592
|
||
2 ^1Ag -194.2412523372
|
||
3 ^1Ag -194.2040098039
|
||
1 ^3Ag -194.2403613505
|
||
2 ^3Ag -194.2265289988
|
||
3 ^3Ag -194.2117188082
|
||
1 ^1B3u -194.5041424846
|
||
2 ^1B3u -194.2462461836
|
||
3 ^1B3u -194.1286885061
|
||
1 ^3B3u -194.5171382772
|
||
2 ^3B3u -194.2691815830
|
||
3 ^3B3u -194.2395875666
|
||
1 ^1B2u -194.5041424846
|
||
2 ^1B2u -194.2462461836
|
||
3 ^1B2u -194.1286885061
|
||
1 ^3B2u -194.5171382853
|
||
2 ^3B2u -194.2691813820
|
||
3 ^3B2u -194.2339999011
|
||
1 ^1B1g -194.2498673581
|
||
2 ^1B1g -194.1944622357
|
||
3 ^1B1g -194.1859994522
|
||
1 ^3B1g -194.2903393709
|
||
2 ^3B1g -194.2265283536
|
||
3 ^3B1g -194.2113614548
|
||
1 ^1B1u -194.5206577484
|
||
2 ^1B1u -194.4958267965
|
||
3 ^1B1u -194.1618983351
|
||
1 ^3B1u -194.5490654621
|
||
2 ^3B1u -194.5295004659
|
||
3 ^3B1u -194.2009859359
|
||
1 ^1B2g -194.5065586282
|
||
2 ^1B2g -194.3638005783
|
||
3 ^1B2g -194.2031381021
|
||
1 ^3B2g -194.5244055159
|
||
2 ^3B2g -194.3676140097
|
||
3 ^3B2g -194.2161322542
|
||
1 ^1B3g -194.5065586282
|
||
2 ^1B3g -194.3638005783
|
||
3 ^1B3g -194.2031381021
|
||
1 ^3B3g -194.5244055162
|
||
2 ^3B3g -194.3676140053
|
||
3 ^3B3g -194.2161322388
|
||
1 ^1Au -194.5206559195
|
||
2 ^1Au -194.5147846236
|
||
3 ^1Au -194.2122893174
|
||
1 ^3Au -194.5294942242
|
||
2 ^3Au -194.5132228179
|
||
3 ^3Au -194.2283100351
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 162364.491 40720.345
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 07:22:51 2020
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 45 hours 6 minutes 8 seconds
|
||
Total wall time used in DALTON: 11 hours 18 minutes 41 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 07:22:51 2020
|
||
Host name : nazare089.cluster
|