18643 lines
831 KiB
Plaintext
18643 lines
831 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) : Fri Jan 24 13:56:37 2020
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Host name : nazare116
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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/N2/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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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=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 3.400
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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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 = 7 :
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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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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.70000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
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
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 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
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.799203 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 22.664883 0.000000 1.000000 0.000000
|
||
IC 22.664883 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 22297.89 MHz ( 0.743777 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 14.411764705882 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N 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
|
||
|
||
|
||
Time used in DERHAM is 0.15 seconds
|
||
|
||
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 3.90 seconds
|
||
Total CPU time used in HERMIT: 4.27 seconds
|
||
Total wall time used in HERMIT: 1.12 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.668244 -1.118957 -0.549745
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.561167
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.561167
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.668496 -0.889778 -0.382379
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.456233
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.456233
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:56:38 2020
|
||
Host name : nazare116
|
||
|
||
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 14
|
||
@ 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 7 | 3 1 1 0 2 0 0 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 14 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 0.26 seconds
|
||
WALL time used in FORMSUP is 0.26 seconds
|
||
@ 1 -108.398787716 1.41D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009260
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.481988437 2.45D-01 -8.32D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012149
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.485445802 6.08D-02 -3.46D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011331
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.485847960 1.15D-02 -4.02D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010982
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.485865678 1.77D-03 -1.77D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010934
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.485866060 3.05D-04 -3.83D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010922
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.485866068 6.48D-05 -7.68D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010926
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.485866069 9.18D-06 -5.55D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010925
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.485866069 9.76D-07 -1.10D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.485866068638 9.76D-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 : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.82223575 -1.14340816 -0.52770219 0.26278003 0.42669568
|
||
0.79791055 1.14874022 1.18972863 1.48006098 2.43949493
|
||
2.44688510 2.92508280 2.98622693 3.21016907 3.79620920
|
||
6.58096714 6.94622451 7.03399526 7.10807767 8.62337103
|
||
8.66640605 8.88478297 9.05419984
|
||
|
||
2 B3u -0.43796098 0.38377969 0.82845803 1.34986428 2.44733554
|
||
2.59667149 3.08896687 3.14739667 6.79302014 7.07680034
|
||
8.57997782 8.70371952 8.73351449 9.14000862 10.80289123
|
||
25.83939685
|
||
|
||
3 B2u -0.43796098 0.38377969 0.82845803 1.34986428 2.44733554
|
||
2.59667149 3.08896687 3.14739667 6.79302014 7.07680034
|
||
8.57997782 8.70371952 8.73351449 9.14000862 10.80289123
|
||
25.83939685
|
||
|
||
4 B1g 0.79791055 2.44688510 2.92508280 6.94622451 7.10807767
|
||
8.66640605 8.88478297 10.57073286
|
||
|
||
5 B1u -15.82182059 -0.95191840 0.09146874 0.34162968 0.55096479
|
||
0.99342971 1.22473749 1.38449360 2.16541759 2.90449475
|
||
3.03844120 3.09323941 3.15264084 3.79416892 4.65960180
|
||
6.71573360 7.11422094 7.33456487 7.76866019 8.71506496
|
||
8.91509130 9.16438466
|
||
|
||
6 B2g -0.06661948 0.45236646 1.27362026 1.48740044 2.70215161
|
||
3.11645537 3.20721278 3.67400665 7.15682753 7.63298768
|
||
8.60914839 8.75913180 9.44886034 9.52453645 12.17797590
|
||
25.96696891
|
||
|
||
7 B3g -0.06661948 0.45236646 1.27362026 1.48740044 2.70215161
|
||
3.11645537 3.20721278 3.67400665 7.15682753 7.63298768
|
||
8.60914839 8.75913180 9.44886034 9.52453645 12.17797590
|
||
25.96696891
|
||
|
||
8 Au 0.99342971 2.90449475 3.09323941 7.11422094 7.33456487
|
||
8.91509130 9.16438466 10.94108750
|
||
|
||
E(LUMO) : -0.06661948 au (symmetry 7)
|
||
- E(HOMO) : -0.43796098 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.37134150 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.612 0.357
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.485866068638
|
||
@ Nuclear repulsion: 14.411764705882
|
||
@ Electronic energy: -122.897630774520
|
||
|
||
@ Final gradient norm: 0.000000975822
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:56:38 2020
|
||
Host name : nazare116
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 24Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7086 -0.0050 0.0033 0.0911 -0.0226 -0.0000 -0.2426
|
||
2 N :s 0.0043 0.6649 0.1663 0.0828 -0.0667 -0.0000 -1.4584
|
||
3 N :s 0.0016 0.0061 0.0015 -0.7819 0.1659 0.0000 2.0659
|
||
4 N :s -0.0060 -0.0015 -0.0014 -0.2631 0.1166 0.0000 -1.7591
|
||
5 N :s -0.0026 -0.0426 0.0748 3.2463 -0.4172 0.0000 -3.8201
|
||
6 N :pz -0.0081 -0.0776 0.6517 -0.0807 -0.2472 -0.0000 -0.0826
|
||
7 N :pz 0.0045 0.0011 -0.0087 0.1256 0.9085 0.0000 -0.1099
|
||
8 N :pz 0.0050 -0.0042 -0.0021 -0.5672 -3.9334 -0.0000 0.5376
|
||
9 N :pz 0.0019 0.0079 -0.0042 0.2448 1.4722 -0.0000 0.0851
|
||
10 N :dxx -0.0007 0.0018 0.0007 -0.0290 0.0025 0.0821 0.0759
|
||
11 N :dyy -0.0007 0.0018 0.0007 -0.0290 0.0025 -0.0821 0.0759
|
||
12 N :dzz -0.0008 0.0023 -0.0014 -0.0331 0.0201 0.0000 0.0648
|
||
13 N :dxx 0.0021 -0.0054 0.0014 -0.0596 0.0278 -0.3703 0.1396
|
||
14 N :dyy 0.0021 -0.0054 0.0014 -0.0596 0.0278 0.3703 0.1396
|
||
15 N :dzz 0.0028 -0.0001 -0.0062 -0.0439 -0.0436 0.0000 0.1710
|
||
16 N :dxx 0.0005 -0.0012 -0.0012 -0.5757 0.1233 0.3733 1.3275
|
||
17 N :dyy 0.0005 -0.0012 -0.0012 -0.5757 0.1233 -0.3733 1.3275
|
||
18 N :dzz 0.0004 0.0068 -0.0170 -0.5860 0.1571 -0.0000 1.1693
|
||
19 N :fxxz -0.0002 -0.0000 0.0001 0.0035 0.0255 0.0003 -0.0036
|
||
20 N :fyyz -0.0002 -0.0000 0.0001 0.0035 0.0255 -0.0003 -0.0036
|
||
21 N :fzzz -0.0002 -0.0002 0.0002 0.0035 0.0244 -0.0000 -0.0023
|
||
22 N :fxxz -0.0002 0.0010 -0.0009 0.0594 0.4217 -0.0059 -0.0563
|
||
23 N :fyyz -0.0002 0.0010 -0.0009 0.0594 0.4217 0.0059 -0.0563
|
||
24 N :fzzz -0.0002 -0.0009 0.0012 0.0608 0.4215 0.0000 -0.0552
|
||
25 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0002 0.0348 0.0239
|
||
26 N :g500 -0.0004 0.0010 0.0000 -0.0168 0.0005 0.0000 0.0479
|
||
27 N :g500 -0.0004 0.0008 0.0002 -0.0174 0.0052 0.0347 0.0417
|
||
28 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0002 -0.0348 0.0239
|
||
29 N :g500 -0.0004 0.0008 0.0002 -0.0174 0.0052 -0.0347 0.0417
|
||
30 N :g500 -0.0003 0.0005 -0.0002 -0.0101 0.0086 0.0000 0.0203
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.0075 0.0370 -0.0916 -0.0000 -0.0000 0.4064
|
||
2 N :s 0.1732 0.2553 -0.0625 -0.0000 -0.0000 0.9681
|
||
3 N :s -0.0697 -0.2892 1.3119 -0.0000 0.0000 -4.9577
|
||
4 N :s 0.6527 0.4439 -2.2946 0.0000 0.0000 7.6314
|
||
5 N :s -0.5274 0.1639 -0.4921 0.0000 0.0000 2.9446
|
||
6 N :pz 0.0013 -0.8268 -0.4614 0.0000 -0.0000 -0.2459
|
||
7 N :pz 0.9374 -2.4302 0.4982 -0.0000 0.0000 0.4138
|
||
8 N :pz -4.0541 9.7708 -1.9120 -0.0000 -0.0000 -1.9118
|
||
9 N :pz 0.9689 -0.9171 0.1689 0.0000 0.0000 0.1679
|
||
10 N :dxx 0.0350 0.0042 -0.0141 0.0037 0.1817 -0.1723
|
||
11 N :dyy 0.0350 0.0042 -0.0141 -0.0037 -0.1817 -0.1723
|
||
12 N :dzz -0.0690 -0.0474 0.1433 -0.0000 0.0000 -0.1383
|
||
13 N :dxx -0.1456 -0.0950 0.4648 -0.0068 -1.2770 -0.2671
|
||
14 N :dyy -0.1456 -0.0950 0.4648 0.0068 1.2770 -0.2671
|
||
15 N :dzz 0.2517 0.1776 -0.6352 0.0000 0.0000 -0.5443
|
||
16 N :dxx 0.3092 -0.1111 0.1529 0.0390 0.2938 -1.4008
|
||
17 N :dyy 0.3092 -0.1111 0.1529 -0.0390 -0.2938 -1.4008
|
||
18 N :dzz -0.4490 -0.2056 0.5627 -0.0000 0.0000 -1.3148
|
||
19 N :fxxz 0.0221 -0.0616 0.0270 -0.0384 -0.0014 0.0212
|
||
20 N :fyyz 0.0221 -0.0616 0.0270 0.0384 0.0014 0.0212
|
||
21 N :fzzz 0.0257 -0.0589 0.0151 0.0000 0.0000 0.0132
|
||
22 N :fxxz 0.4421 -1.0912 0.1888 0.3505 0.0191 0.2316
|
||
23 N :fyyz 0.4421 -1.0912 0.1888 -0.3505 -0.0191 0.2316
|
||
24 N :fzzz 0.4147 -1.1262 0.4104 -0.0000 0.0000 0.3258
|
||
25 N :g500 0.0126 0.0030 -0.0106 0.0018 0.0875 -0.0569
|
||
26 N :g500 0.0252 0.0059 -0.0213 0.0000 0.0000 -0.1138
|
||
27 N :g500 -0.0139 -0.0116 0.0434 -0.0032 0.0862 -0.0961
|
||
28 N :g500 0.0126 0.0030 -0.0106 -0.0018 -0.0875 -0.0569
|
||
29 N :g500 -0.0139 -0.0116 0.0434 0.0032 -0.0862 -0.0961
|
||
30 N :g500 -0.0243 -0.0218 0.0594 -0.0000 0.0000 -0.0434
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6231 -0.3840 -0.1601 -0.7914 -0.0739 0.0000 0.3953
|
||
2 N :px 0.0068 0.8203 -0.0000 -2.3175 0.4158 -0.0000 -1.1818
|
||
3 N :px -0.0690 -3.5769 -0.0049 9.5268 -1.7625 0.0000 5.1286
|
||
4 N :px 0.0677 1.2217 0.0078 -0.8205 0.2167 -0.0000 -0.4589
|
||
5 N :dxz -0.0031 0.0152 -0.1388 0.0175 0.1852 -0.0000 0.2801
|
||
6 N :dxz -0.0012 -0.0691 0.5939 -0.0786 -1.1442 0.0000 -2.0416
|
||
7 N :dxz -0.0249 0.0519 -0.6701 0.1167 0.3023 0.0000 0.5013
|
||
8 N :fxxx 0.0007 0.0220 -0.0009 -0.0558 0.0213 0.0160 -0.0432
|
||
9 N :fxyy 0.0007 0.0220 -0.0009 -0.0558 0.0213 -0.0479 -0.0432
|
||
10 N :fxzz 0.0006 0.0216 0.0036 -0.0556 -0.0227 -0.0000 -0.0361
|
||
11 N :fxxx 0.0070 0.3841 0.0021 -1.0631 0.1301 -0.1507 -0.6939
|
||
12 N :fxyy 0.0070 0.3841 0.0021 -1.0631 0.1301 0.4520 -0.6939
|
||
13 N :fxzz 0.0107 0.3871 -0.0150 -1.0689 0.6123 -0.0000 -0.8396
|
||
14 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 0.0010 0.1383
|
||
15 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 -0.0031 0.1383
|
||
16 N :g500 -0.0008 0.0064 -0.0564 0.0077 0.0818 -0.0000 0.1324
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.6044 -0.2713 -0.0000 -4.1914
|
||
2 N :px -1.7437 0.2175 0.0000 0.6089
|
||
3 N :px 7.7339 -0.3506 0.0000 5.3722
|
||
4 N :px -0.6929 0.0943 0.0000 0.8410
|
||
5 N :dxz -0.1640 -0.3694 0.0000 0.0025
|
||
6 N :dxz 1.1623 1.4882 -0.0000 -0.0460
|
||
7 N :dxz -0.2456 -0.0943 0.0000 0.0049
|
||
8 N :fxxx -0.0646 0.0066 -0.0019 0.1287
|
||
9 N :fxyy -0.0646 0.0066 0.0057 0.1287
|
||
10 N :fxzz -0.0767 0.0100 -0.0000 0.1557
|
||
11 N :fxxx -1.1568 0.0525 -0.0016 -0.5226
|
||
12 N :fxyy -1.1568 0.0525 0.0047 -0.5226
|
||
13 N :fxzz -0.9931 0.1044 -0.0000 -0.5256
|
||
14 N :g500 -0.0818 -0.3159 -0.1440 0.0175
|
||
15 N :g500 -0.0818 -0.3159 0.4321 0.0175
|
||
16 N :g500 -0.0711 0.0490 0.0000 -0.0094
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6231 -0.3840 -0.1601 -0.7914 -0.0739 -0.0000 0.3953
|
||
2 N :py 0.0068 0.8203 -0.0000 -2.3175 0.4158 0.0000 -1.1818
|
||
3 N :py -0.0690 -3.5769 -0.0049 9.5268 -1.7625 -0.0000 5.1286
|
||
4 N :py 0.0677 1.2217 0.0078 -0.8205 0.2167 0.0000 -0.4589
|
||
5 N :dyz -0.0031 0.0152 -0.1388 0.0175 0.1852 0.0000 0.2801
|
||
6 N :dyz -0.0012 -0.0691 0.5939 -0.0786 -1.1442 0.0000 -2.0416
|
||
7 N :dyz -0.0249 0.0519 -0.6701 0.1167 0.3023 -0.0000 0.5013
|
||
8 N :fxxy 0.0007 0.0220 -0.0009 -0.0558 0.0213 -0.0479 -0.0432
|
||
9 N :fyyy 0.0007 0.0220 -0.0009 -0.0558 0.0213 0.0160 -0.0432
|
||
10 N :fyzz 0.0006 0.0216 0.0036 -0.0556 -0.0227 -0.0000 -0.0361
|
||
11 N :fxxy 0.0070 0.3841 0.0021 -1.0631 0.1301 0.4520 -0.6939
|
||
12 N :fyyy 0.0070 0.3841 0.0021 -1.0631 0.1301 -0.1507 -0.6939
|
||
13 N :fyzz 0.0107 0.3871 -0.0150 -1.0689 0.6123 0.0000 -0.8396
|
||
14 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 -0.0031 0.1383
|
||
15 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 0.0010 0.1383
|
||
16 N :g500 -0.0008 0.0064 -0.0564 0.0077 0.0818 0.0000 0.1324
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.6044 -0.2713 -0.0000 -4.1914
|
||
2 N :py -1.7437 0.2175 -0.0000 0.6089
|
||
3 N :py 7.7339 -0.3506 0.0000 5.3722
|
||
4 N :py -0.6929 0.0943 0.0000 0.8410
|
||
5 N :dyz -0.1640 -0.3694 0.0000 0.0025
|
||
6 N :dyz 1.1623 1.4882 -0.0000 -0.0460
|
||
7 N :dyz -0.2456 -0.0943 0.0000 0.0049
|
||
8 N :fxxy -0.0646 0.0066 0.0057 0.1287
|
||
9 N :fyyy -0.0646 0.0066 -0.0019 0.1287
|
||
10 N :fyzz -0.0767 0.0100 -0.0000 0.1557
|
||
11 N :fxxy -1.1568 0.0525 0.0047 -0.5226
|
||
12 N :fyyy -1.1568 0.0525 -0.0016 -0.5226
|
||
13 N :fyzz -0.9931 0.1044 -0.0000 -0.5256
|
||
14 N :g500 -0.0818 -0.3159 0.4321 0.0175
|
||
15 N :g500 -0.0818 -0.3159 -0.1440 0.0175
|
||
16 N :g500 -0.0711 0.0490 0.0000 -0.0094
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1643 0.0075 -0.3635 -0.1270 0.0000 0.0397 2.4097
|
||
2 N :dxy -0.7405 -0.0136 2.5540 0.5872 -0.0000 -0.1802 -8.7490
|
||
3 N :dxy 0.7466 0.0779 -0.5876 -0.0543 0.0000 -0.0147 0.7052
|
||
4 N :fxyz 0.0006 -0.0769 0.0027 0.0365 -0.0000 0.8210 -0.0091
|
||
5 N :fxyz -0.0117 0.7010 -0.0383 0.0300 0.0000 -0.3404 0.0153
|
||
6 N :g500 0.0695 0.0037 -0.1749 -0.1379 0.2041 0.0257 0.8729
|
||
7 N :g500 0.0695 0.0037 -0.1749 -0.1379 -0.2041 0.0257 0.8729
|
||
8 N :g500 0.0693 -0.0064 -0.1724 0.3949 0.0000 -0.0119 0.8925
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.4095
|
||
2 N :dxy 14.3755
|
||
3 N :dxy -0.7850
|
||
6 N :g500 -1.5867
|
||
7 N :g500 -1.5867
|
||
8 N :g500 -1.6059
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7086 -0.0028 0.0073 0.0676 0.0708 0.0000 0.1861
|
||
2 N :s 0.0038 0.7197 -0.2521 0.1533 0.1024 0.0000 1.1020
|
||
3 N :s 0.0016 0.0165 -0.0708 -0.5799 -0.8111 -0.0000 -1.6759
|
||
4 N :s -0.0055 0.0039 0.0381 -0.1625 -1.5409 0.0000 1.3102
|
||
5 N :s -0.0028 -0.0314 -0.2670 2.1049 8.7988 -0.0000 2.9894
|
||
6 N :pz -0.0079 0.1411 0.6834 -0.4174 0.1958 -0.0000 0.5501
|
||
7 N :pz 0.0049 -0.0034 0.0931 0.3609 -0.5783 0.0000 0.6837
|
||
8 N :pz 0.0030 -0.0052 -0.4446 -1.6675 2.5798 -0.0000 -2.9790
|
||
9 N :pz 0.0019 -0.0113 0.5901 1.0988 -3.5315 0.0000 0.6293
|
||
10 N :dxx -0.0006 0.0023 -0.0029 -0.0180 -0.0327 -0.0800 -0.0447
|
||
11 N :dyy -0.0006 0.0023 -0.0029 -0.0180 -0.0327 0.0800 -0.0447
|
||
12 N :dzz -0.0008 0.0020 -0.0041 -0.0294 -0.0142 -0.0000 -0.0754
|
||
13 N :dxx 0.0020 -0.0023 -0.0128 -0.0609 -0.0139 0.3544 -0.1762
|
||
14 N :dyy 0.0020 -0.0023 -0.0128 -0.0609 -0.0139 -0.3544 -0.1762
|
||
15 N :dzz 0.0028 -0.0055 0.0125 -0.0017 -0.1426 0.0000 -0.0240
|
||
16 N :dxx 0.0005 0.0041 -0.0327 -0.3967 -0.9035 -0.4304 -0.9614
|
||
17 N :dyy 0.0005 0.0041 -0.0327 -0.3967 -0.9035 0.4304 -0.9614
|
||
18 N :dzz 0.0008 0.0012 -0.0468 -0.5749 -0.6672 0.0000 -1.5094
|
||
19 N :fxxz -0.0002 0.0000 0.0036 0.0130 -0.0165 0.0012 0.0252
|
||
20 N :fyyz -0.0002 0.0000 0.0036 0.0130 -0.0165 -0.0012 0.0252
|
||
21 N :fzzz -0.0002 0.0001 0.0022 0.0097 -0.0119 0.0000 0.0171
|
||
22 N :fxxz 0.0000 0.0000 0.0476 0.1719 -0.2556 -0.0090 0.3353
|
||
23 N :fyyz 0.0000 0.0000 0.0476 0.1719 -0.2556 0.0090 0.3353
|
||
24 N :fzzz -0.0001 0.0003 0.0500 0.1943 -0.2851 0.0000 0.3832
|
||
25 N :g500 -0.0002 0.0005 -0.0005 -0.0049 -0.0110 -0.0329 -0.0138
|
||
26 N :g500 -0.0004 0.0010 -0.0010 -0.0099 -0.0220 -0.0000 -0.0276
|
||
27 N :g500 -0.0005 0.0011 -0.0016 -0.0128 -0.0177 -0.0328 -0.0352
|
||
28 N :g500 -0.0002 0.0005 -0.0005 -0.0049 -0.0110 0.0329 -0.0138
|
||
29 N :g500 -0.0005 0.0011 -0.0016 -0.0128 -0.0177 0.0328 -0.0352
|
||
30 N :g500 -0.0003 0.0005 -0.0016 -0.0096 -0.0021 -0.0000 -0.0248
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1446 0.0467 -0.0000 0.3184 -0.0000
|
||
2 N :s 0.8653 0.2819 -0.0000 0.7024 -0.0000
|
||
3 N :s -1.5113 -1.0932 0.0000 -4.2489 -0.0000
|
||
4 N :s -0.3756 0.9785 -0.0000 6.2917 0.0000
|
||
5 N :s 9.1835 0.6329 0.0000 2.8989 -0.0000
|
||
6 N :pz -0.3782 -0.2958 -0.0000 -0.3818 0.0000
|
||
7 N :pz -0.7165 -3.9556 0.0000 0.7161 -0.0000
|
||
8 N :pz 3.1599 16.0064 -0.0000 -3.4665 0.0000
|
||
9 N :pz -3.1159 -0.0776 -0.0000 0.4440 0.0000
|
||
10 N :dxx -0.0711 0.0018 0.1085 -0.1168 0.1231
|
||
11 N :dyy -0.0711 0.0018 -0.1085 -0.1168 -0.1231
|
||
12 N :dzz -0.0013 -0.0588 0.0000 -0.1510 0.0000
|
||
13 N :dxx -0.0074 -0.1715 -0.7860 -0.4323 -0.9128
|
||
14 N :dyy -0.0074 -0.1715 0.7860 -0.4323 0.9128
|
||
15 N :dzz -0.3056 0.0581 -0.0000 -0.0948 -0.0000
|
||
16 N :dxx -1.5732 -0.3765 0.1760 -1.1771 0.3130
|
||
17 N :dyy -1.5732 -0.3765 -0.1760 -1.1771 -0.3130
|
||
18 N :dzz -0.4172 -1.9455 0.0000 -1.5067 -0.0000
|
||
19 N :fxxz -0.0238 -0.0843 -0.0261 0.0413 0.0232
|
||
20 N :fyyz -0.0238 -0.0843 0.0261 0.0413 -0.0232
|
||
21 N :fzzz -0.0135 -0.0691 0.0000 0.0342 -0.0000
|
||
22 N :fxxz -0.3316 -1.5978 0.2946 0.5410 -0.2739
|
||
23 N :fyyz -0.3316 -1.5978 -0.2946 0.5410 0.2739
|
||
24 N :fzzz -0.3885 -1.7339 0.0000 0.6016 -0.0000
|
||
25 N :g500 -0.0231 -0.0020 0.0513 -0.0365 0.0586
|
||
26 N :g500 -0.0462 -0.0040 0.0000 -0.0730 0.0000
|
||
27 N :g500 -0.0310 -0.0255 0.0571 -0.0863 0.0532
|
||
28 N :g500 -0.0231 -0.0020 -0.0513 -0.0365 -0.0586
|
||
29 N :g500 -0.0310 -0.0255 -0.0571 -0.0863 -0.0532
|
||
30 N :g500 0.0002 -0.0170 0.0000 -0.0528 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6783 -0.3923 -0.2549 -0.7084 -0.0000 0.0482 -0.7560
|
||
2 N :px 0.0433 0.9133 -0.7439 -2.5509 0.0000 0.1843 2.4935
|
||
3 N :px -0.2208 -3.9466 3.1206 10.3773 -0.0000 -0.8310 -10.7508
|
||
4 N :px 0.1973 1.7968 -0.9393 -1.0301 0.0000 0.3570 1.1267
|
||
5 N :dxz 0.0002 -0.0036 0.1446 -0.0551 -0.0000 -0.2298 0.0026
|
||
6 N :dxz 0.0051 0.0310 -0.6241 0.2603 0.0000 1.9446 -0.0198
|
||
7 N :dxz 0.0117 -0.0162 1.1308 -0.4481 0.0000 -0.8004 0.0903
|
||
8 N :fxxx 0.0016 0.0234 -0.0182 -0.0592 0.0153 0.0035 0.0858
|
||
9 N :fxyy 0.0016 0.0234 -0.0182 -0.0592 -0.0459 0.0035 0.0858
|
||
10 N :fxzz 0.0012 0.0229 -0.0168 -0.0573 0.0000 0.0106 0.0863
|
||
11 N :fxxx 0.0241 0.4198 -0.3416 -1.1465 -0.1534 0.1190 1.5063
|
||
12 N :fxyy 0.0241 0.4198 -0.3416 -1.1465 0.4602 0.1190 1.5063
|
||
13 N :fxzz 0.0220 0.4203 -0.3318 -1.1629 0.0000 -0.0031 1.4744
|
||
14 N :g500 -0.0001 -0.0019 0.0540 -0.0219 -0.0008 -0.1014 -0.0009
|
||
15 N :g500 -0.0001 -0.0019 0.0540 -0.0219 0.0023 -0.1014 -0.0009
|
||
16 N :g500 -0.0000 -0.0019 0.0562 -0.0232 -0.0000 -0.1141 0.0040
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.0630 -0.0000 0.6200
|
||
2 N :px 0.6931 -0.0000 -0.1257
|
||
3 N :px -2.6625 0.0000 -0.7970
|
||
4 N :px -0.1178 -0.0000 -0.2125
|
||
5 N :dxz 0.0908 0.0000 0.4527
|
||
6 N :dxz -0.6833 -0.0000 -1.9836
|
||
7 N :dxz 1.0106 0.0000 0.3483
|
||
8 N :fxxx 0.0014 0.0042 0.0291
|
||
9 N :fxyy 0.0014 -0.0126 0.0291
|
||
10 N :fxzz 0.0569 -0.0000 -0.1593
|
||
11 N :fxxx 0.4488 0.0003 0.0746
|
||
12 N :fxyy 0.4488 -0.0008 0.0746
|
||
13 N :fxzz -0.3482 -0.0000 0.0213
|
||
14 N :g500 0.0433 -0.1446 0.0482
|
||
15 N :g500 0.0433 0.4337 0.0482
|
||
16 N :g500 0.0198 0.0000 0.4098
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6783 -0.3923 -0.2549 -0.7084 0.0000 0.0482 -0.7560
|
||
2 N :py 0.0433 0.9133 -0.7439 -2.5509 -0.0000 0.1843 2.4935
|
||
3 N :py -0.2208 -3.9466 3.1206 10.3773 0.0000 -0.8310 -10.7508
|
||
4 N :py 0.1973 1.7968 -0.9393 -1.0301 -0.0000 0.3570 1.1267
|
||
5 N :dyz 0.0002 -0.0036 0.1446 -0.0551 -0.0000 -0.2298 0.0026
|
||
6 N :dyz 0.0051 0.0310 -0.6241 0.2603 0.0000 1.9446 -0.0198
|
||
7 N :dyz 0.0117 -0.0162 1.1308 -0.4481 -0.0000 -0.8004 0.0903
|
||
8 N :fxxy 0.0016 0.0234 -0.0182 -0.0592 -0.0459 0.0035 0.0858
|
||
9 N :fyyy 0.0016 0.0234 -0.0182 -0.0592 0.0153 0.0035 0.0858
|
||
10 N :fyzz 0.0012 0.0229 -0.0168 -0.0573 -0.0000 0.0106 0.0863
|
||
11 N :fxxy 0.0241 0.4198 -0.3416 -1.1465 0.4602 0.1190 1.5063
|
||
12 N :fyyy 0.0241 0.4198 -0.3416 -1.1465 -0.1534 0.1190 1.5063
|
||
13 N :fyzz 0.0220 0.4203 -0.3318 -1.1629 -0.0000 -0.0031 1.4744
|
||
14 N :g500 -0.0001 -0.0019 0.0540 -0.0219 0.0023 -0.1014 -0.0009
|
||
15 N :g500 -0.0001 -0.0019 0.0540 -0.0219 -0.0008 -0.1014 -0.0009
|
||
16 N :g500 -0.0000 -0.0019 0.0562 -0.0232 -0.0000 -0.1141 0.0040
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.0630 -0.0000 0.6200
|
||
2 N :py 0.6931 -0.0000 -0.1257
|
||
3 N :py -2.6625 0.0000 -0.7970
|
||
4 N :py -0.1178 -0.0000 -0.2125
|
||
5 N :dyz 0.0908 0.0000 0.4527
|
||
6 N :dyz -0.6833 -0.0000 -1.9836
|
||
7 N :dyz 1.0106 0.0000 0.3483
|
||
8 N :fxxy 0.0014 -0.0126 0.0291
|
||
9 N :fyyy 0.0014 0.0042 0.0291
|
||
10 N :fyzz 0.0569 -0.0000 -0.1593
|
||
11 N :fxxy 0.4488 -0.0008 0.0746
|
||
12 N :fyyy 0.4488 0.0003 0.0746
|
||
13 N :fyzz -0.3482 -0.0000 0.0213
|
||
14 N :g500 0.0433 0.4337 0.0482
|
||
15 N :g500 0.0433 -0.1446 0.0482
|
||
16 N :g500 0.0198 0.0000 0.4098
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1600 0.2171 -0.2462 0.0000 0.0703 0.7670 1.8890
|
||
2 N :dxy -0.7089 -1.5720 1.8257 -0.0000 -0.3625 -2.6103 -6.0058
|
||
3 N :dxy 0.8607 0.3519 -0.6261 0.0000 0.0653 0.1953 0.6614
|
||
4 N :fxyz -0.0024 -0.0522 -0.0464 0.0000 -0.0975 -0.7877 0.3011
|
||
5 N :fxyz 0.0180 0.5892 0.5478 -0.0000 -0.0215 0.4168 -0.1906
|
||
6 N :g500 0.0658 0.1026 -0.1172 0.2042 -0.0405 0.2694 0.5677
|
||
7 N :g500 0.0658 0.1026 -0.1172 -0.2042 -0.0405 0.2694 0.5677
|
||
8 N :g500 0.0657 0.1142 -0.1064 0.0000 0.5008 0.1884 0.5948
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.9319
|
||
2 N :dxy 16.3713
|
||
3 N :dxy -1.0681
|
||
4 N :fxyz -0.0346
|
||
5 N :fxyz 0.0434
|
||
6 N :g500 -1.7861
|
||
7 N :g500 -1.7861
|
||
8 N :g500 -1.7753
|
||
|
||
Total CPU time used in SIRIUS : 0.63 seconds
|
||
Total wall time used in SIRIUS : 0.38 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:56:38 2020
|
||
Host name : nazare116
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8222
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.8218
|
||
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 : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2349648929064188
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2285619397651004
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2918213902244844
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3177300867878756
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3191399783822817
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3195864637997801
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3195045373994958
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3195215879164266
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3195338977310627
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3195301680300275
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3195311766702105
|
||
Iter. 11: Coupled cluster CC2 energy : -109.3195306636232971
|
||
Iter. 12: Coupled cluster CC2 energy : -109.3195307113883246
|
||
Iter. 13: Coupled cluster CC2 energy : -109.3195307051059189
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.319530705106
|
||
Final 2-norm of the CC vector function: 1.85750048D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4858660686
|
||
|
||
Total MP2 energy: -109.2349648929
|
||
|
||
Total CC2 energy: -109.3195307051
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5419319826 14.7467193934
|
||
2 0.5510522072 14.9948933307
|
||
3 0.5878252146 15.9955377635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.777598722535870
|
||
@@ 1 2 -108.768478497875449
|
||
@@ 1 3 -108.731705490479413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.3598 %
|
||
|
||
Double Excitation Contribution : 18.6402 %
|
||
|
||
||T1||/||T2|| : 2.0892
|
||
|
||
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 | | 0.701750 |
|
||
| 5 5 | 1 1 | 85 | | -0.481801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | -0.088596 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.166613 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.166613 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.142860 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.099334 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.099334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9100
|
||
|
||
Printed all single excitations greater than 0.180399
|
||
|
||
Printed all double excitations greater than 0.086349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8217 %
|
||
|
||
Double Excitation Contribution : 15.1783 %
|
||
|
||
||T1||/||T2|| : 2.3640
|
||
|
||
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 | | -0.654334 |
|
||
| 5 5 | 1 1 | 85 | | -0.613137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | 14862 | -0.094730 |
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | -0.081561 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 14919 | 0.104521 |
|
||
| 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | -0.108473 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.132244 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 16081 | 0.086033 |
|
||
| 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | -0.108473 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.132244 |
|
||
| 7 5 3 1 | 1 2 1 2 | 73 30 | 17113 | 0.086033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.184197
|
||
|
||
Printed all double excitations greater than 0.077919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.6543 %
|
||
|
||
Double Excitation Contribution : 42.3457 %
|
||
|
||
||T1||/||T2|| : 1.1668
|
||
|
||
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 | | 0.251175 |
|
||
| 2 2 | 1 1 | 55 | | 0.439285 |
|
||
| 3 3 | 1 1 | 70 | | 0.439283 |
|
||
| 5 5 | 1 1 | 85 | | -0.258406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.267679 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.456714 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.267677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9315
|
||
|
||
Printed all single excitations greater than 0.151861
|
||
|
||
Printed all double excitations greater than 0.130147
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
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 0.5014548726 13.6452812032
|
||
2 0.5401474986 14.6981611151
|
||
3 0.6094728670 16.5846003504
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.818075832471337
|
||
@@ 1 2 -108.779383206481654
|
||
@@ 1 3 -108.710057838072331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7312 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0689 % / 4.1999 %
|
||
|
||
||T1||/||T2|| : 3.8668
|
||
|
||
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 | | -0.415084 |
|
||
| 5 5 | 1 1 | 85 | | 0.851494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.071387 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.073261 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.095177 |
|
||
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.071387 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.073261 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.095177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.193630
|
||
|
||
|
||
Printed all double excitations greater than 0.050075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9853 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6310 % / 2.3837 %
|
||
|
||
||T1||/||T2|| : 4.8896
|
||
|
||
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 | | 0.870633 |
|
||
| 5 5 | 1 1 | 85 | | 0.348461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.040652 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.040652 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | (+) 16081 | -0.048479 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 16081 | -0.048135 |
|
||
| 7 5 3 1 | 1 2 1 2 | 73 30 | (+) 17113 | -0.048479 |
|
||
| 7 5 3 1 | 1 2 1 2 | 73 30 | (-) 17113 | -0.048135 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | -0.045347 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.053454 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.053454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
|
||
Printed all single excitations greater than 0.195944
|
||
|
||
|
||
Printed all double excitations greater than 0.040073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2425 %
|
||
|
||
Double Excitation Contribution (+/-): 12.0628 % / 1.6947 %
|
||
|
||
||T1||/||T2|| : 2.5037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.617816 |
|
||
| 3 3 | 1 1 | 70 | | -0.617816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.326622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
|
||
Printed all single excitations greater than 0.185734
|
||
|
||
|
||
Printed all double excitations greater than 0.074182
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
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 0.4455076104 12.1228787543
|
||
2 0.5881884657 16.0054223268
|
||
3 0.6341245656 17.2554071920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.874023094733204
|
||
@@ 2 2 -108.731342239451735
|
||
@@ 2 3 -108.685406139488947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.0049 %
|
||
|
||
Double Excitation Contribution : 29.9951 %
|
||
|
||
||T1||/||T2|| : 1.5277
|
||
|
||
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 | | -0.215156 |
|
||
| 6 5 | 1 1 | 66 | | -0.785999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.251912 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | -0.198935 |
|
||
| 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | -0.151516 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.151324 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.301282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
Printed all single excitations greater than 0.167338
|
||
|
||
Printed all double excitations greater than 0.109536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2019 %
|
||
|
||
Double Excitation Contribution : 6.7981 %
|
||
|
||
||T1||/||T2|| : 3.7027
|
||
|
||
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 | | 0.960730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.069619 |
|
||
| 6 5 1 1 | 6 19 1 2 | 6 47 | 17270 | -0.072520 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.113650 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.106641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.193082
|
||
|
||
Printed all double excitations greater than 0.052146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9765 %
|
||
|
||
Double Excitation Contribution : 12.0235 %
|
||
|
||
||T1||/||T2|| : 2.7050
|
||
|
||
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 | | -0.841731 |
|
||
| 6 5 | 1 1 | 66 | | 0.368963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.099150 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.112127 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.103570 |
|
||
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.098665 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.078137 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.112309 |
|
||
| 2 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.070753 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.074807 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.078987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.187592
|
||
|
||
Printed all double excitations greater than 0.069350
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
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 0.4082629659 11.1094004230
|
||
2 0.5726697344 15.5831361674
|
||
3 0.6182717937 16.8240313240
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.911267739233821
|
||
@@ 2 2 -108.746860970735852
|
||
@@ 2 3 -108.701258911426251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4475 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8991 % / 5.6534 %
|
||
|
||
||T1||/||T2|| : 3.4987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | -0.939442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 1 2 1 | 29 1 | (-) 13475 | 0.060007 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.095909 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.119156 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | (-) 13503 | 0.059191 |
|
||
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.073281 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | (+) 13519 | -0.057457 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | 0.084476 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.100152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.192299
|
||
|
||
|
||
Printed all double excitations greater than 0.054964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7186 % / 1.5084 %
|
||
|
||
||T1||/||T2|| : 6.6261
|
||
|
||
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 | | 0.964723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 19 1 2 | 6 47 | (+) 17270 | -0.033116 |
|
||
| 6 5 1 1 | 6 19 1 2 | 6 47 | (-) 17270 | 0.033898 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | 0.046904 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | -0.046776 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | 0.050314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.197761
|
||
|
||
|
||
Printed all double excitations greater than 0.029846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8830 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6481 % / 4.4690 %
|
||
|
||
||T1||/||T2|| : 3.9176
|
||
|
||
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 | | -0.883592 |
|
||
| 6 5 | 1 1 | 66 | | 0.280234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.086323 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.086086 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.055824 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.125175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9449
|
||
|
||
|
||
Printed all single excitations greater than 0.193786
|
||
|
||
|
||
Printed all double excitations greater than 0.049465
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
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 0.4455076182 12.1228789663
|
||
2 0.5881884980 16.0054232065
|
||
3 0.6341242752 17.2553992896
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.874023086941975
|
||
@@ 3 2 -108.731342207123447
|
||
@@ 3 3 -108.685406429896958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.0044 %
|
||
|
||
Double Excitation Contribution : 29.9956 %
|
||
|
||
||T1||/||T2|| : 1.5277
|
||
|
||
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 | | -0.215150 |
|
||
| 7 5 | 1 1 | 66 | | -0.785997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.301290 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | -0.151323 |
|
||
| 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | -0.151518 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.198934 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.251912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
Printed all single excitations greater than 0.167337
|
||
|
||
Printed all double excitations greater than 0.109536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2019 %
|
||
|
||
Double Excitation Contribution : 6.7981 %
|
||
|
||
||T1||/||T2|| : 3.7027
|
||
|
||
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 | | 0.960731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.069619 |
|
||
| 7 6 1 2 | 13 2 1 1 | 13 58 | 18190 | -0.072521 |
|
||
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.106641 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.113649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.193082
|
||
|
||
Printed all double excitations greater than 0.052146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9758 %
|
||
|
||
Double Excitation Contribution : 12.0242 %
|
||
|
||
||T1||/||T2|| : 2.7049
|
||
|
||
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 | | 0.841731 |
|
||
| 7 5 | 1 1 | 66 | | -0.368957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.112317 |
|
||
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.098668 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.112127 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | -0.078139 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.103572 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.099153 |
|
||
| 3 5 5 1 | 7 24 1 1 | 75 24 | 15430 | -0.070754 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.078988 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.074809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.187591
|
||
|
||
Printed all double excitations greater than 0.069352
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
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 0.4082612624 11.1093540681
|
||
2 0.5726696853 15.5831348314
|
||
3 0.6182725985 16.8240532241
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.911269442746743
|
||
@@ 3 2 -108.746861019832380
|
||
@@ 3 3 -108.701258106612855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4475 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8992 % / 5.6533 %
|
||
|
||
||T1||/||T2|| : 3.4987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.939443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 13 1 2 1 | 29 1 | (-) 13475 | -0.060010 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.100142 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.084478 |
|
||
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | -0.073277 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.059195 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.119159 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.095908 |
|
||
| 6 6 3 1 | 9 8 1 2 | 41 24 | (+) 24320 | -0.057459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.192299
|
||
|
||
|
||
Printed all double excitations greater than 0.054964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7186 % / 1.5084 %
|
||
|
||
||T1||/||T2|| : 6.6261
|
||
|
||
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 | | 0.964722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 13 2 1 1 | 13 58 | (+) 18190 | -0.033116 |
|
||
| 7 6 1 2 | 13 2 1 1 | 13 58 | (-) 18190 | 0.033898 |
|
||
| 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | 0.050314 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | 0.046903 |
|
||
| 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | 0.046775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.197761
|
||
|
||
|
||
Printed all double excitations greater than 0.029846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8833 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6481 % / 4.4686 %
|
||
|
||
||T1||/||T2|| : 3.9177
|
||
|
||
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 | | -0.883596 |
|
||
| 7 5 | 1 1 | 66 | | 0.280239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.125154 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.055823 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.086087 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.086322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9449
|
||
|
||
|
||
Printed all single excitations greater than 0.193787
|
||
|
||
|
||
Printed all double excitations greater than 0.049464
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
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 0.6067493893 16.5104907505
|
||
2 0.6154656597 16.7476725334
|
||
3 0.7419811972 20.1903354343
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.712781315840047
|
||
@@ 4 2 -108.704065045431548
|
||
@@ 4 3 -108.577549507878501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.8983 %
|
||
|
||
Double Excitation Contribution : 49.1017 %
|
||
|
||
||T1||/||T2|| : 1.0181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.488609 |
|
||
| 3 2 | 1 1 | 17 | | -0.488608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.351537 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.303838 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.303838 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.351537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.142686
|
||
|
||
Printed all double excitations greater than 0.140145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.6545 %
|
||
|
||
Double Excitation Contribution : 48.3455 %
|
||
|
||
||T1||/||T2|| : 1.0337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.492451 |
|
||
| 3 2 | 1 1 | 17 | | 0.492439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.326298 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.326299 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.326308 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.326309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.143742
|
||
|
||
Printed all double excitations greater than 0.139062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0273 %
|
||
|
||
Double Excitation Contribution : 99.9727 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011291 |
|
||
| 3 2 | 5 1 | 21 | | -0.011289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.499920 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.499939 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.499937 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.499926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.003304
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
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 0.6141150804 16.7109214024
|
||
2 0.6144930411 16.7212062361
|
||
3 0.7425114238 20.2047636334
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.705415624685912
|
||
@@ 4 2 -108.705037663990822
|
||
@@ 4 3 -108.577019281301588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.7361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9983 % / 16.2656 %
|
||
|
||
||T1||/||T2|| : 2.1892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.624022 |
|
||
| 3 2 | 1 1 | 17 | | 0.623773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.203545 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.170944 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.171012 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.203639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.181919
|
||
|
||
|
||
Printed all double excitations greater than 0.083100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9896 % / 18.9148 %
|
||
|
||
||T1||/||T2|| : 2.0060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.613490 |
|
||
| 3 2 | 1 1 | 17 | | 0.613040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.233508 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.169506 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.169630 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.233655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.178992
|
||
|
||
|
||
Printed all double excitations greater than 0.089229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0001 % / 99.9626 %
|
||
|
||
||T1||/||T2|| : 0.0193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.004610 |
|
||
| 2 3 | 2 1 | 33 | | -0.005786 |
|
||
| 2 3 | 5 1 | 36 | | 0.010349 |
|
||
| 3 2 | 1 1 | 17 | | 0.004612 |
|
||
| 3 2 | 2 1 | 18 | | -0.005794 |
|
||
| 3 2 | 5 1 | 21 | | 0.010349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.455976 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.540536 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.540207 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.455748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.003861
|
||
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3168541253 8.6220393426
|
||
2 0.3486064506 9.4860640648
|
||
3 0.4095991427 11.1457596442
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.002676579787078
|
||
@@ 5 2 -108.970924254524604
|
||
@@ 5 3 -108.909931562400558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1962 %
|
||
|
||
Double Excitation Contribution : 3.8038 %
|
||
|
||
||T1||/||T2|| : 5.0288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.689741 |
|
||
| 7 3 | 1 1 | 73 | | -0.689741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.046024 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.046024 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052357 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.052357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196159
|
||
|
||
Printed all double excitations greater than 0.039007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6632 %
|
||
|
||
Double Excitation Contribution : 5.3368 %
|
||
|
||
||T1||/||T2|| : 4.2116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.712402 |
|
||
| 6 2 | 1 1 | 57 | | -0.453187 |
|
||
| 7 3 | 1 1 | 73 | | -0.453187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.077606 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.079457 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.079457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.194590
|
||
|
||
Printed all double excitations greater than 0.046203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5861 %
|
||
|
||
Double Excitation Contribution : 7.4139 %
|
||
|
||
||T1||/||T2|| : 3.5339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.196803 |
|
||
| 5 1 | 1 2 | 29 | | 0.931549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.115850 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.114159 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.114159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.192443
|
||
|
||
Printed all double excitations greater than 0.054457
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1861076122 5.0642457399
|
||
2 0.2385761839 6.4919882038
|
||
3 0.3171456947 8.6299733492
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.133423092910178
|
||
@@ 5 2 -109.080954521192851
|
||
@@ 5 3 -109.002385010398456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3050 % / 0.5585 %
|
||
|
||
||T1||/||T2|| : 10.7152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.683215 |
|
||
| 7 3 | 1 1 | 73 | | 0.683215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.018921 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.018921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0919 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2332 % / 0.6749 %
|
||
|
||
||T1||/||T2|| : 10.4461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.696560 |
|
||
| 7 3 | 1 1 | 73 | | -0.696560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.020082 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.020082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199090
|
||
|
||
|
||
Printed all double excitations greater than 0.019059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4155 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5151 % / 1.0694 %
|
||
|
||
||T1||/||T2|| : 7.8812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.949817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043083 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043083 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035627 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.198409
|
||
|
||
|
||
Printed all double excitations greater than 0.025175
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2697403696 7.3400088336
|
||
2 0.4026709913 10.9572350554
|
||
3 0.6086032622 16.5609372004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.049790335526509
|
||
@@ 6 2 -108.916859713771302
|
||
@@ 6 3 -108.710927442860040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9314 %
|
||
|
||
Double Excitation Contribution : 7.0686 %
|
||
|
||
||T1||/||T2|| : 3.6259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.946777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.092393 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.131110 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.109215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.192802
|
||
|
||
Printed all double excitations greater than 0.053174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5388 %
|
||
|
||
Double Excitation Contribution : 3.4612 %
|
||
|
||
||T1||/||T2|| : 5.2813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.965567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.037946 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.042638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.196508
|
||
|
||
Printed all double excitations greater than 0.037209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.9575 %
|
||
|
||
Double Excitation Contribution : 22.0425 %
|
||
|
||
||T1||/||T2|| : 1.8806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | -0.206102 |
|
||
| 6 1 | 1 1 | 1 | | -0.777752 |
|
||
| 6 1 | 1 2 | 17 | | 0.290707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | -0.128856 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.300941 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.216913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
Printed all single excitations greater than 0.176587
|
||
|
||
Printed all double excitations greater than 0.093899
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2358675974 6.4182838161
|
||
2 0.3614958632 9.8368028242
|
||
3 0.6034362059 16.4203344440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.083663107686490
|
||
@@ 6 2 -108.958034841891248
|
||
@@ 6 3 -108.716094499241663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6015 % / 1.3525 %
|
||
|
||
||T1||/||T2|| : 7.0836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.967998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.035386 |
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.034700 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040935 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052558 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029955 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.041174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198036
|
||
|
||
|
||
Printed all double excitations greater than 0.027957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2474 % / 0.7644 %
|
||
|
||
||T1||/||T2|| : 9.8910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.968506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.008053 |
|
||
| 5 2 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004452 |
|
||
| 5 2 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004038 |
|
||
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007977 |
|
||
| 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | -0.005463 |
|
||
| 5 2 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.004405 |
|
||
| 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.004562 |
|
||
| 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | 0.011300 |
|
||
| 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | 0.015934 |
|
||
| 5 2 1 1 | 5 6 1 2 | 5 21 | (-) 2305 | 0.008516 |
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.009265 |
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.013732 |
|
||
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007977 |
|
||
| 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.004562 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004604 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.017901 |
|
||
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004489 |
|
||
| 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | -0.006376 |
|
||
| 7 2 3 1 | 12 6 1 2 | 84 21 | (-) 2384 | -0.004704 |
|
||
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.008766 |
|
||
| 7 2 3 1 | 14 6 1 2 | 86 21 | (-) 2386 | -0.004783 |
|
||
| 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | 0.009442 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.004893 |
|
||
| 1 2 5 1 | 10 8 1 2 | 98 23 | (-) 2628 | 0.004530 |
|
||
| 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | -0.005125 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.018250 |
|
||
| 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | 0.004529 |
|
||
| 5 1 1 2 | 21 11 2 1 | 49 41 | (-) 4649 | -0.004783 |
|
||
| 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | -0.005814 |
|
||
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.007357 |
|
||
| 5 1 1 2 | 1 22 1 1 | 1 52 | (+) 5866 | -0.004556 |
|
||
| 5 1 1 2 | 1 22 1 1 | 1 52 | (-) 5866 | -0.005089 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | 0.011783 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | 0.013497 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | 0.016973 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | 0.017572 |
|
||
| 5 1 1 2 | 4 22 1 1 | 4 52 | (+) 5869 | 0.009223 |
|
||
| 5 1 1 2 | 4 22 1 1 | 4 52 | (-) 5869 | 0.011335 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.013792 |
|
||
| 5 1 1 2 | 16 24 1 1 | 16 54 | (-) 6111 | -0.004447 |
|
||
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.006456 |
|
||
| 6 1 2 2 | 6 14 1 1 | 62 44 | (-) 5007 | 0.004431 |
|
||
| 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | 0.009756 |
|
||
| 7 1 3 2 | 13 10 1 1 | 85 40 | (-) 4570 | -0.004716 |
|
||
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | 0.012472 |
|
||
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | 0.017038 |
|
||
| 7 1 3 2 | 16 10 1 1 | 88 40 | (-) 4573 | 0.009492 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.007808 |
|
||
| 7 1 3 2 | 8 22 1 1 | 80 52 | (+) 5945 | -0.004854 |
|
||
| 7 1 3 2 | 8 22 1 1 | 80 52 | (-) 5945 | -0.004887 |
|
||
| 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | -0.005808 |
|
||
| 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | -0.006401 |
|
||
| 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.004648 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.010239 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.010408 |
|
||
| 5 4 1 3 | 6 6 2 1 | 34 63 | (-) 7164 | -0.004213 |
|
||
| 5 4 1 3 | 19 8 2 1 | 47 65 | (-) 7407 | -0.004052 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.015685 |
|
||
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.004500 |
|
||
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.004461 |
|
||
| 6 1 1 1 | 1 17 2 2 | 17 44 | (-) 12901 | 0.004078 |
|
||
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004884 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.006364 |
|
||
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.004549 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.004234 |
|
||
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.005007 |
|
||
| 6 1 1 1 | 6 18 2 2 | 22 45 | (-) 12989 | 0.004511 |
|
||
| 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | 0.006077 |
|
||
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | 0.007649 |
|
||
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005211 |
|
||
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | -0.005892 |
|
||
| 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.004316 |
|
||
| 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | -0.004195 |
|
||
| 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | 0.004597 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010210 |
|
||
| 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | -0.011504 |
|
||
| 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | -0.012326 |
|
||
| 5 1 2 1 | 16 17 1 2 | 48 44 | (-) 12932 | -0.004555 |
|
||
| 5 1 2 1 | 17 17 1 2 | 49 44 | (+) 12933 | -0.008953 |
|
||
| 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | 0.004379 |
|
||
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.004459 |
|
||
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | -0.004316 |
|
||
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.004895 |
|
||
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | 0.007520 |
|
||
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.006143 |
|
||
| 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.005198 |
|
||
| 2 1 5 1 | 10 18 1 2 | 78 45 | (+) 13045 | 0.004278 |
|
||
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007635 |
|
||
| 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.006572 |
|
||
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.005892 |
|
||
| 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | 0.005135 |
|
||
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004884 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | 0.004930 |
|
||
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | 0.006750 |
|
||
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.007651 |
|
||
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.004693 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.008627 |
|
||
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.004547 |
|
||
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.004578 |
|
||
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.005471 |
|
||
| 7 4 2 2 | 15 2 1 1 | 31 32 | (-) 24860 | 0.004961 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.009079 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.004169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198986
|
||
|
||
|
||
Printed all double excitations greater than 0.004024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6289 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0864 % / 4.2847 %
|
||
|
||
||T1||/||T2|| : 4.1974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.911635 |
|
||
| 6 1 | 1 2 | 17 | | 0.240739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.078979 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.074760 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.122798 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.072142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.194555
|
||
|
||
|
||
Printed all double excitations greater than 0.046351
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2697403696 7.3400088336
|
||
2 0.4026709913 10.9572350554
|
||
3 0.6086032622 16.5609372004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.049790335526509
|
||
@@ 7 2 -108.916859713771302
|
||
@@ 7 3 -108.710927442860054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9314 %
|
||
|
||
Double Excitation Contribution : 7.0686 %
|
||
|
||
||T1||/||T2|| : 3.6259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.946777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.092393 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.109215 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.131110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.192802
|
||
|
||
Printed all double excitations greater than 0.053174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5388 %
|
||
|
||
Double Excitation Contribution : 3.4612 %
|
||
|
||
||T1||/||T2|| : 5.2813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.965567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.037946 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.042638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.196508
|
||
|
||
Printed all double excitations greater than 0.037209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.9575 %
|
||
|
||
Double Excitation Contribution : 22.0425 %
|
||
|
||
||T1||/||T2|| : 1.8806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | -0.206102 |
|
||
| 7 1 | 1 1 | 1 | | -0.777752 |
|
||
| 7 1 | 1 2 | 17 | | 0.290707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | -0.128856 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.216913 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.300941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
Printed all single excitations greater than 0.176587
|
||
|
||
Printed all double excitations greater than 0.093899
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2358675974 6.4182838161
|
||
2 0.3614958632 9.8368028242
|
||
3 0.6034362059 16.4203344440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.083663107686490
|
||
@@ 7 2 -108.958034841891234
|
||
@@ 7 3 -108.716094499241663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6015 % / 1.3525 %
|
||
|
||
||T1||/||T2|| : 7.0836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.967998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.035386 |
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.034700 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.041174 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052558 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040935 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198036
|
||
|
||
|
||
Printed all double excitations greater than 0.027957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2474 % / 0.7644 %
|
||
|
||
||T1||/||T2|| : 9.8910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.968506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.008053 |
|
||
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007977 |
|
||
| 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004562 |
|
||
| 5 3 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.004452 |
|
||
| 5 3 1 1 | 12 1 2 1 | 40 1 | (-) 40 | -0.004038 |
|
||
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007977 |
|
||
| 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | -0.005463 |
|
||
| 5 3 1 1 | 17 1 2 1 | 45 1 | (-) 45 | -0.004405 |
|
||
| 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | -0.004562 |
|
||
| 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | 0.009442 |
|
||
| 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | 0.011300 |
|
||
| 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | 0.015934 |
|
||
| 5 3 1 1 | 13 6 1 2 | 13 21 | (-) 2313 | 0.008516 |
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.009265 |
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.013732 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004604 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.017901 |
|
||
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004489 |
|
||
| 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.006376 |
|
||
| 1 3 5 1 | 4 6 1 2 | 92 21 | (-) 2392 | -0.004704 |
|
||
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.008766 |
|
||
| 1 3 5 1 | 6 6 1 2 | 94 21 | (-) 2394 | -0.004783 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.004893 |
|
||
| 1 3 5 1 | 18 8 1 2 | 106 23 | (-) 2636 | 0.004530 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.009079 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.013792 |
|
||
| 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | 0.009756 |
|
||
| 5 1 1 3 | 9 14 1 1 | 9 52 | (-) 5874 | -0.004716 |
|
||
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | 0.012472 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | 0.017038 |
|
||
| 5 1 1 3 | 12 14 1 1 | 12 52 | (-) 5877 | 0.009492 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.018250 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | 0.004529 |
|
||
| 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.004648 |
|
||
| 5 1 1 3 | 14 25 2 1 | 42 63 | (-) 7172 | -0.004213 |
|
||
| 5 1 1 3 | 27 27 2 1 | 55 65 | (-) 7415 | -0.004052 |
|
||
| 6 1 2 3 | 1 3 1 1 | 57 41 | (-) 4657 | -0.004887 |
|
||
| 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | -0.006401 |
|
||
| 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | -0.005125 |
|
||
| 7 1 3 3 | 16 14 1 1 | 88 52 | (-) 5953 | -0.004783 |
|
||
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.007357 |
|
||
| 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.010408 |
|
||
| 1 1 5 3 | 5 2 1 1 | 93 40 | (-) 4578 | -0.005089 |
|
||
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | 0.013497 |
|
||
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | 0.017572 |
|
||
| 1 1 5 3 | 8 2 1 1 | 96 40 | (-) 4581 | 0.011335 |
|
||
| 1 1 5 3 | 20 4 1 1 | 108 42 | (-) 4823 | -0.004447 |
|
||
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.006456 |
|
||
| 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | -0.005814 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.007808 |
|
||
| 1 1 5 3 | 5 17 1 1 | 93 55 | (-) 6303 | 0.004431 |
|
||
| 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | 0.005135 |
|
||
| 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | 0.004930 |
|
||
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004884 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.015685 |
|
||
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.004500 |
|
||
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.005892 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010210 |
|
||
| 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | 0.004597 |
|
||
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.004461 |
|
||
| 3 1 5 1 | 15 27 1 2 | 83 54 | (-) 18279 | 0.004078 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004884 |
|
||
| 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | -0.011504 |
|
||
| 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | -0.012326 |
|
||
| 7 2 1 2 | 15 1 2 1 | 31 55 | (-) 18310 | -0.004555 |
|
||
| 7 2 1 2 | 16 1 2 1 | 32 55 | (+) 18311 | -0.008953 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.004549 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.004234 |
|
||
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.005007 |
|
||
| 7 2 1 2 | 5 2 1 1 | 5 56 | (-) 18367 | 0.004511 |
|
||
| 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | 0.004379 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.004459 |
|
||
| 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | 0.006077 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005211 |
|
||
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | -0.004316 |
|
||
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | 0.005892 |
|
||
| 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.004316 |
|
||
| 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | -0.004195 |
|
||
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.004895 |
|
||
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | 0.007520 |
|
||
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.006143 |
|
||
| 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.005198 |
|
||
| 5 2 3 2 | 21 2 1 1 | 61 56 | (+) 18423 | 0.004278 |
|
||
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007635 |
|
||
| 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.006572 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.006364 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | -0.006750 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | 0.007649 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.004169 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.008627 |
|
||
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.004547 |
|
||
| 7 1 2 2 | 1 19 1 1 | 17 49 | (+) 25798 | 0.004854 |
|
||
| 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | 0.005808 |
|
||
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.004578 |
|
||
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.007651 |
|
||
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.004693 |
|
||
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.010239 |
|
||
| 6 1 3 2 | 7 25 1 1 | 39 55 | (-) 26156 | 0.004961 |
|
||
| 4 1 5 2 | 2 17 1 1 | 50 47 | (+) 25719 | 0.004556 |
|
||
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | -0.011783 |
|
||
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | -0.016973 |
|
||
| 4 1 5 2 | 5 17 1 1 | 53 47 | (+) 25722 | -0.009223 |
|
||
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.005471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198986
|
||
|
||
|
||
Printed all double excitations greater than 0.004024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6289 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0864 % / 4.2847 %
|
||
|
||
||T1||/||T2|| : 4.1974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.911635 |
|
||
| 7 1 | 1 2 | 17 | | 0.240739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.078979 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.072142 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.122798 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.074760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.194555
|
||
|
||
|
||
Printed all double excitations greater than 0.046351
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2835916205 7.7169205430
|
||
2 0.3168544042 8.6220469313
|
||
3 0.7545783189 20.5331205514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.035939084649442
|
||
@@ 8 2 -109.002676300905790
|
||
@@ 8 3 -108.564952386231454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8455 %
|
||
|
||
Double Excitation Contribution : 3.1545 %
|
||
|
||
||T1||/||T2|| : 5.5408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.690847 |
|
||
| 7 2 | 1 1 | 17 | | 0.690848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.042543 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.038134 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.042543 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.038134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.196820
|
||
|
||
Printed all double excitations greater than 0.035522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1962 %
|
||
|
||
Double Excitation Contribution : 3.8038 %
|
||
|
||
||T1||/||T2|| : 5.0289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.689741 |
|
||
| 7 2 | 1 1 | 17 | | 0.689741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.044531 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.044529 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.052356 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.052356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.196159
|
||
|
||
Printed all double excitations greater than 0.039006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9583 %
|
||
|
||
Double Excitation Contribution : 10.0417 %
|
||
|
||
||T1||/||T2|| : 2.9931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.663054 |
|
||
| 7 2 | 2 1 | 18 | | 0.663206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.101478 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.116323 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.101455 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.116334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.189693
|
||
|
||
Printed all double excitations greater than 0.063377
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2385739804 6.4919282424
|
||
2 0.2799970148 7.6191063470
|
||
3 0.7534083013 20.5012827534
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.080956724733738
|
||
@@ 8 2 -109.039533690319757
|
||
@@ 8 3 -108.566122403814987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0919 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2331 % / 0.6749 %
|
||
|
||
||T1||/||T2|| : 10.4463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.696549 |
|
||
| 7 2 | 1 1 | 17 | | 0.696571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.021126 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.021133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199090
|
||
|
||
|
||
Printed all double excitations greater than 0.019058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2765 % / 0.9072 %
|
||
|
||
||T1||/||T2|| : 9.1366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.697656 |
|
||
| 7 2 | 1 1 | 17 | | 0.697663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.024786 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.024785 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025904 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198813
|
||
|
||
|
||
Printed all double excitations greater than 0.021760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1097 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6756 % / 2.2147 %
|
||
|
||
||T1||/||T2|| : 5.7964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.686257 |
|
||
| 7 2 | 2 1 | 18 | | 0.686118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.046135 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.053621 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.046159 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.053594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.197089
|
||
|
||
|
||
Printed all double excitations greater than 0.034002
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3195307051059189
|
||
Iter. 1: Coupled cluster CCSD energy : -108.7180921903180320
|
||
Iter. 2: Coupled cluster CCSD energy : -109.0109354152966716
|
||
Iter. 3: Coupled cluster CCSD energy : -109.0156086295597646
|
||
Iter. 4: Coupled cluster CCSD energy : -109.0275468525069584
|
||
Iter. 5: Coupled cluster CCSD energy : -109.0360529750120264
|
||
Iter. 6: Coupled cluster CCSD energy : -109.0407890113548319
|
||
Iter. 7: Coupled cluster CCSD energy : -109.0418788324726620
|
||
Iter. 8: Coupled cluster CCSD energy : -109.0424081618809424
|
||
Iter. 9: Coupled cluster CCSD energy : -109.0425648049470908
|
||
Iter. 10: Coupled cluster CCSD energy : -109.0424612901730086
|
||
Iter. 11: Coupled cluster CCSD energy : -109.0424965519553808
|
||
Iter. 12: Coupled cluster CCSD energy : -109.0424992213834088
|
||
Iter. 13: Coupled cluster CCSD energy : -109.0425010575901297
|
||
Iter. 14: Coupled cluster CCSD energy : -109.0425014980054357
|
||
Iter. 15: Coupled cluster CCSD energy : -109.0425034492682954
|
||
Iter. 16: Coupled cluster CCSD energy : -109.0425041248316802
|
||
Iter. 17: Coupled cluster CCSD energy : -109.0425043441239552
|
||
Iter. 18: Coupled cluster CCSD energy : -109.0425041632830983
|
||
Iter. 19: Coupled cluster CCSD energy : -109.0425042779359615
|
||
Iter. 20: Coupled cluster CCSD energy : -109.0425043023939082
|
||
Iter. 21: Coupled cluster CCSD energy : -109.0425043331931647
|
||
Iter. 22: Coupled cluster CCSD energy : -109.0425043415677351
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.042504341568
|
||
Final 2-norm of the CC vector function: 2.13284153D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4858660686
|
||
|
||
Total RSTAR energy: -109.3195307051
|
||
|
||
Total CCSD energy: -109.0425043416
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
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 0.1954210118 5.3176762349
|
||
2 0.2629967572 7.1565058061
|
||
3 0.3216191748 8.7517029345
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.847083329762171
|
||
@@ 1 2 -108.779507584370165
|
||
@@ 1 3 -108.720885166778515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1484 %
|
||
|
||
Double Excitation Contribution : 98.8516 %
|
||
|
||
||T1||/||T2|| : 0.1078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.065289 |
|
||
| 2 2 | 2 1 | 56 | | -0.026525 |
|
||
| 3 3 | 1 1 | 70 | | -0.065288 |
|
||
| 3 3 | 2 1 | 71 | | -0.026526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400473 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.215511 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400474 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.704529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
Printed all single excitations greater than 0.021433
|
||
|
||
Printed all double excitations greater than 0.198848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0381 %
|
||
|
||
Double Excitation Contribution : 99.9619 %
|
||
|
||
||T1||/||T2|| : 0.0195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 59 | | -0.013192 |
|
||
| 2 2 | 11 1 | 65 | | 0.003994 |
|
||
| 3 3 | 5 1 | 74 | | -0.013192 |
|
||
| 3 3 | 11 1 | 80 | | 0.003994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.282966 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.565926 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.282959 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.282961 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.565925 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.282963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.003902
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0030 %
|
||
|
||
Double Excitation Contribution : 93.9970 %
|
||
|
||
||T1||/||T2|| : 0.2527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.156982 |
|
||
| 2 2 | 2 1 | 56 | | -0.055716 |
|
||
| 3 3 | 1 1 | 70 | | 0.156982 |
|
||
| 3 3 | 2 1 | 71 | | 0.055717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.224604 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.224605 |
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.601265 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.601272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9378
|
||
|
||
Printed all single excitations greater than 0.049002
|
||
|
||
Printed all double excitations greater than 0.193904
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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 0.3409865274 9.2787154085
|
||
2 0.3899521985 10.6111390969
|
||
3 0.4992858429 13.5862589018
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.701517814130639
|
||
@@ 1 2 -108.652552143066998
|
||
@@ 1 3 -108.543218498663961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1515 % / 96.4060 %
|
||
|
||
||T1||/||T2|| : 0.1888
|
||
|
||
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 | | -0.172031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.666625 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.666625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
|
||
Printed all single excitations greater than 0.037108
|
||
|
||
|
||
Printed all double excitations greater than 0.196527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5618 %
|
||
|
||
Double Excitation Contribution (+/-): 65.0876 % / 29.3507 %
|
||
|
||
||T1||/||T2|| : 0.2427
|
||
|
||
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 | | 0.057052 |
|
||
| 5 5 | 1 1 | 85 | | -0.213892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.283478 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.368302 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.283478 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.368302 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.687055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.047167
|
||
|
||
|
||
Printed all double excitations greater than 0.194359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9350 % / 3.5913 %
|
||
|
||
||T1||/||T2|| : 4.5927
|
||
|
||
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 | | -0.512683 |
|
||
| 5 5 | 1 1 | 85 | | 0.789409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.066135 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.060788 |
|
||
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.066135 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.060788 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.079258 |
|
||
| 5 6 2 1 | 1 1 1 1 | 33 1 | (-) 21654 | -0.061809 |
|
||
| 5 7 3 1 | 1 1 1 1 | 41 1 | (-) 25432 | -0.061809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.195421
|
||
|
||
|
||
Printed all double excitations greater than 0.042550
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.3100924015 8.4380434786
|
||
2 0.3418499627 9.3022106778
|
||
3 0.3961567879 10.7799745622
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.732411940038887
|
||
@@ 2 2 -108.700654378846082
|
||
@@ 2 3 -108.646347553695719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.5012 %
|
||
|
||
Double Excitation Contribution : 89.4988 %
|
||
|
||
||T1||/||T2|| : 0.3425
|
||
|
||
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 | | -0.106279 |
|
||
| 6 5 | 1 1 | 66 | | -0.296108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.198115 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.706608 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.529169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.064811
|
||
|
||
Printed all double excitations greater than 0.189208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0347 %
|
||
|
||
Double Excitation Contribution : 99.9653 %
|
||
|
||
||T1||/||T2|| : 0.0186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 33 | | 0.005620 |
|
||
| 1 2 | 8 1 | 38 | | 0.008230 |
|
||
| 2 1 | 5 2 | 20 | | -0.010949 |
|
||
| 4 3 | 1 1 | 58 | | -0.005608 |
|
||
| 4 3 | 2 1 | 59 | | -0.008229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.461001 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.460988 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.461000 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.461003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9222
|
||
|
||
Printed all single excitations greater than 0.003728
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7311 %
|
||
|
||
Double Excitation Contribution : 96.2689 %
|
||
|
||
||T1||/||T2|| : 0.1969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.053899 |
|
||
| 2 1 | 1 2 | 16 | | 0.054735 |
|
||
| 6 5 | 1 1 | 66 | | 0.171947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.379429 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.803284 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.268863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.038632
|
||
|
||
Printed all double excitations greater than 0.196233
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.2608924254 7.0992440245
|
||
2 0.3275292271 8.9125236374
|
||
3 0.3329225607 9.0592837120
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.781611916186833
|
||
@@ 2 2 -108.714975114510423
|
||
@@ 2 3 -108.709581780843152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9986 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0377 % / 94.9637 %
|
||
|
||
||T1||/||T2|| : 0.1428
|
||
|
||
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 | | 0.122230 |
|
||
| 2 1 | 2 2 | 17 | | 0.043918 |
|
||
| 2 1 | 3 2 | 18 | | 0.039254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.207337 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619660 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.642753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9266
|
||
|
||
|
||
Printed all single excitations greater than 0.028274
|
||
|
||
|
||
Printed all double excitations greater than 0.197991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5441 %
|
||
|
||
Double Excitation Contribution (+/-): 25.3794 % / 46.0765 %
|
||
|
||
||T1||/||T2|| : 0.6320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | -0.518289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.492330 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.500081 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.255807 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.295569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
|
||
Printed all single excitations greater than 0.106853
|
||
|
||
|
||
Printed all double excitations greater than 0.169063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1520 % / 99.6035 %
|
||
|
||
||T1||/||T2|| : 0.0495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 33 | | -0.026386 |
|
||
| 1 2 | 8 1 | 38 | | -0.011450 |
|
||
| 1 2 | 9 1 | 39 | | 0.010513 |
|
||
| 2 1 | 5 2 | 20 | | -0.022246 |
|
||
| 4 3 | 1 1 | 58 | | 0.026388 |
|
||
| 4 3 | 2 1 | 59 | | 0.011450 |
|
||
| 4 3 | 3 1 | 60 | | 0.010514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.477881 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.477874 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.477877 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.477874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.009889
|
||
|
||
|
||
Printed all double excitations greater than 0.199755
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.3100925400 8.4380472472
|
||
2 0.3418499880 9.3022113649
|
||
3 0.3961566688 10.7799713232
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.732411801545396
|
||
@@ 3 2 -108.700654353594629
|
||
@@ 3 3 -108.646347672725355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.5012 %
|
||
|
||
Double Excitation Contribution : 89.4988 %
|
||
|
||
||T1||/||T2|| : 0.3425
|
||
|
||
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 | | -0.106279 |
|
||
| 7 5 | 1 1 | 66 | | -0.296108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.706608 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.198116 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.529168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.064811
|
||
|
||
Printed all double excitations greater than 0.189208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0347 %
|
||
|
||
Double Excitation Contribution : 99.9653 %
|
||
|
||
||T1||/||T2|| : 0.0186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 41 | | 0.005616 |
|
||
| 1 3 | 8 1 | 46 | | 0.008229 |
|
||
| 3 1 | 5 2 | 20 | | 0.010949 |
|
||
| 4 2 | 1 1 | 31 | | 0.005612 |
|
||
| 4 2 | 2 1 | 32 | | 0.008230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.461002 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.460996 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.460995 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.460997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9222
|
||
|
||
Printed all single excitations greater than 0.003728
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7314 %
|
||
|
||
Double Excitation Contribution : 96.2686 %
|
||
|
||
||T1||/||T2|| : 0.1969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.053901 |
|
||
| 3 1 | 1 2 | 16 | | -0.054736 |
|
||
| 7 5 | 1 1 | 66 | | -0.171952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.379431 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.268861 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.803281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.038633
|
||
|
||
Printed all double excitations greater than 0.196233
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.2608924248 7.0992440093
|
||
2 0.3275291929 8.9125227071
|
||
3 0.3564740295 9.7001517763
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.781611916744637
|
||
@@ 3 2 -108.714975148701114
|
||
@@ 3 3 -108.686030312113658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9986 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0377 % / 94.9637 %
|
||
|
||
||T1||/||T2|| : 0.1428
|
||
|
||
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 | | 0.122230 |
|
||
| 3 1 | 2 2 | 17 | | 0.043918 |
|
||
| 3 1 | 3 2 | 18 | | 0.039254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619656 |
|
||
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.207337 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.642756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9266
|
||
|
||
|
||
Printed all single excitations greater than 0.028274
|
||
|
||
|
||
Printed all double excitations greater than 0.197991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5441 %
|
||
|
||
Double Excitation Contribution (+/-): 25.3794 % / 46.0765 %
|
||
|
||
||T1||/||T2|| : 0.6320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.518289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.255842 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.500046 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.492330 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.295604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
|
||
Printed all single excitations greater than 0.106853
|
||
|
||
|
||
Printed all double excitations greater than 0.169063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1007 %
|
||
|
||
Double Excitation Contribution (+/-): 7.2730 % / 87.6262 %
|
||
|
||
||T1||/||T2|| : 0.2318
|
||
|
||
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 | | 0.055570 |
|
||
| 7 5 | 1 1 | 66 | | 0.211041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.207933 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.219964 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | (-) 18119 | -0.569012 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 49 | (+) 25680 | 0.206382 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 49 | (-) 25680 | 0.539943 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.247169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9264
|
||
|
||
|
||
Printed all single excitations greater than 0.045170
|
||
|
||
|
||
Printed all double excitations greater than 0.194833
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
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 0.2629965808 7.1565010060
|
||
2 0.3216196518 8.7517159135
|
||
3 0.3403342984 9.2609673541
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.779507760769121
|
||
@@ 4 2 -108.720884689807690
|
||
@@ 4 3 -108.702170043147504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0288 %
|
||
|
||
Double Excitation Contribution : 99.9712 %
|
||
|
||
||T1||/||T2|| : 0.0170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011479 |
|
||
| 2 3 | 11 1 | 42 | | -0.003475 |
|
||
| 3 2 | 5 1 | 21 | | -0.011479 |
|
||
| 3 2 | 11 1 | 27 | | 0.003475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.492466 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.492466 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.492466 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.492466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.003395
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3788 %
|
||
|
||
Double Excitation Contribution : 96.6212 %
|
||
|
||
||T1||/||T2|| : 0.1870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.117772 |
|
||
| 2 3 | 2 1 | 33 | | -0.041806 |
|
||
| 3 2 | 1 1 | 17 | | -0.117772 |
|
||
| 3 2 | 2 1 | 18 | | -0.041806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.214755 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.464738 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.437483 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.437483 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.464738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.036763
|
||
|
||
Printed all double excitations greater than 0.196592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0356 %
|
||
|
||
Double Excitation Contribution : 99.9644 %
|
||
|
||
||T1||/||T2|| : 0.0189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.010974 |
|
||
| 2 3 | 5 1 | 36 | | -0.005997 |
|
||
| 3 2 | 1 1 | 17 | | -0.010974 |
|
||
| 3 2 | 5 1 | 21 | | -0.005997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.476058 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.509501 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.509501 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.476058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.003772
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
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 0.1973264711 5.3695264185
|
||
2 0.2590312358 7.0485984797
|
||
3 0.3519407846 9.5767959097
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.845177870517446
|
||
@@ 4 2 -108.783473105769957
|
||
@@ 4 3 -108.690563556940234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0692 % / 99.7136 %
|
||
|
||
||T1||/||T2|| : 0.0467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.027832 |
|
||
| 2 3 | 5 1 | 36 | | 0.011067 |
|
||
| 3 2 | 1 1 | 17 | | 0.027832 |
|
||
| 3 2 | 5 1 | 21 | | 0.011067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.485248 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483459 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483459 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.485248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.009322
|
||
|
||
|
||
Printed all double excitations greater than 0.199783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1536 % / 99.0890 %
|
||
|
||
||T1||/||T2|| : 0.0874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.057172 |
|
||
| 3 2 | 1 1 | 17 | | 0.057172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.489850 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.479463 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.479463 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.489850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.017406
|
||
|
||
|
||
Printed all double excitations greater than 0.199241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.1791 %
|
||
|
||
Double Excitation Contribution (+/-): 10.6705 % / 82.1504 %
|
||
|
||
||T1||/||T2|| : 0.2781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.172107 |
|
||
| 2 3 | 2 1 | 33 | | 0.062288 |
|
||
| 3 2 | 1 1 | 17 | | -0.172107 |
|
||
| 3 2 | 2 1 | 18 | | -0.062288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.267386 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.394509 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.212442 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.402836 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.212443 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.402836 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.394509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9298
|
||
|
||
|
||
Printed all single excitations greater than 0.053588
|
||
|
||
|
||
Printed all double excitations greater than 0.192687
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
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 0.1733525949 4.7171640629
|
||
2 0.2396577452 6.5214189828
|
||
3 0.5217874776 14.1985595276
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.869151746692765
|
||
@@ 5 2 -108.802846596396122
|
||
@@ 5 3 -108.520716864015682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8461 %
|
||
|
||
Double Excitation Contribution : 6.1539 %
|
||
|
||
||T1||/||T2|| : 3.9051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.679215 |
|
||
| 7 3 | 1 1 | 73 | | -0.679215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.099275 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.053216 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.099275 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.053216 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.063409 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.063409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.193748
|
||
|
||
Printed all double excitations greater than 0.049614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3503 %
|
||
|
||
Double Excitation Contribution : 5.6497 %
|
||
|
||
||T1||/||T2|| : 4.0866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.727729 |
|
||
| 6 2 | 1 1 | 57 | | -0.435317 |
|
||
| 7 3 | 1 1 | 73 | | -0.435317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.073118 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.060862 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.060862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.194268
|
||
|
||
Printed all double excitations greater than 0.047538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7178 %
|
||
|
||
Double Excitation Contribution : 8.2822 %
|
||
|
||
||T1||/||T2|| : 3.3278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.272564 |
|
||
| 5 1 | 1 2 | 29 | | 0.567512 |
|
||
| 5 1 | 2 2 | 30 | | 0.462802 |
|
||
| 6 2 | 1 1 | 57 | | 0.343922 |
|
||
| 7 3 | 1 1 | 73 | | 0.343922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.104892 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.061765 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.077168 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.077168 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.091117 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.091117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
Printed all single excitations greater than 0.191539
|
||
|
||
Printed all double excitations greater than 0.057558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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 -0.0087254887 -0.2374326261
|
||
2 0.0828895651 2.2555398019
|
||
3 0.2061869739 5.6106329656
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.051229830291390
|
||
@@ 5 2 -108.959614776506086
|
||
@@ 5 3 -108.836317367679200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -0.2374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1554 % / 0.4017 %
|
||
|
||
||T1||/||T2|| : 13.3602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.685752 |
|
||
| 7 3 | 1 1 | 73 | | 0.685752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003865 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.003754 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003110 |
|
||
| 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003618 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003865 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.003754 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003110 |
|
||
| 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003618 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008223 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006619 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004623 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004528 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.002999 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003245 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008223 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006619 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004623 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004528 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.002999 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003245 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.005731 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.004375 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003028 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005611 |
|
||
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003855 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003505 |
|
||
| 1 2 5 2 | 7 1 1 1 | 95 55 | (+) 6305 | 0.003377 |
|
||
| 5 3 1 3 | 19 2 2 1 | 47 71 | (+) 8097 | 0.003377 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003505 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006547 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004375 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.005649 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004136 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006358 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004434 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004132 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003806 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.005731 |
|
||
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003855 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003028 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005611 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003257 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003257 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007851 |
|
||
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003106 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003072 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.002992 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003072 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005050 |
|
||
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003909 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010399 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006254 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003272 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006711 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010399 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006711 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003380 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003033 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003401 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010822 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.006360 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006279 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004457 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004199 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003238 |
|
||
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005376 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010603 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003165 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004633 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003439 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010603 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004633 |
|
||
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005376 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006592 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003939 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007851 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010399 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003401 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003072 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.002992 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005050 |
|
||
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003909 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006711 |
|
||
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003106 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010399 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006254 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003272 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006711 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003033 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003380 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003072 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010603 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004633 |
|
||
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005376 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.006360 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006279 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004457 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004199 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003238 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006592 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003439 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010603 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003165 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004633 |
|
||
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005376 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010822 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003939 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006547 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005649 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004136 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006358 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004434 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004132 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.199442
|
||
|
||
|
||
Printed all double excitations greater than 0.002986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0845 % / 0.6512 %
|
||
|
||
||T1||/||T2|| : 11.6153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.696911 |
|
||
| 7 3 | 1 1 | 73 | | -0.696911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.022561 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.022561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199263
|
||
|
||
|
||
Printed all double excitations greater than 0.017155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1343 % / 0.7898 %
|
||
|
||
||T1||/||T2|| : 10.3540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.946679 |
|
||
| 5 1 | 2 2 | 30 | | -0.219840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.025860 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.025860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.1674544008 4.5566660388
|
||
2 0.2643383278 7.1930117980
|
||
3 0.5215640591 14.1924800024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.875049940733021
|
||
@@ 6 2 -108.778166013812751
|
||
@@ 6 3 -108.520940282465020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4215 %
|
||
|
||
Double Excitation Contribution : 5.5785 %
|
||
|
||
||T1||/||T2|| : 4.1141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.960677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063290 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.101494 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.055088 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.050385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.194341
|
||
|
||
Printed all double excitations greater than 0.047238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4926 %
|
||
|
||
Double Excitation Contribution : 4.5074 %
|
||
|
||
||T1||/||T2|| : 4.6028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.953833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.045077 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.045229 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | 0.054568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.195441
|
||
|
||
Printed all double excitations greater than 0.042461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.5161 %
|
||
|
||
Double Excitation Contribution : 44.4839 %
|
||
|
||
||T1||/||T2|| : 1.1171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 34 | | -0.162844 |
|
||
| 6 1 | 1 1 | 1 | | -0.705779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.474975 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.177421 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.299420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9335
|
||
|
||
Printed all single excitations greater than 0.149018
|
||
|
||
Printed all double excitations greater than 0.133393
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.1199005780 3.2626606939
|
||
2 0.2164724005 5.8905136604
|
||
3 0.5385337928 14.6542499455
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.922603763604712
|
||
@@ 6 2 -108.826031941085461
|
||
@@ 6 3 -108.503970548783201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1214 % / 1.0017 %
|
||
|
||
||T1||/||T2|| : 9.3830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.971148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.023165 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.032034 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198874
|
||
|
||
|
||
Printed all double excitations greater than 0.021195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1085 % / 0.8923 %
|
||
|
||
||T1||/||T2|| : 9.9456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.957136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.022698 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.022014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.198997
|
||
|
||
|
||
Printed all double excitations greater than 0.020008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1276 % / 9.0298 %
|
||
|
||
||T1||/||T2|| : 3.1496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.930455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.073208 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.130794 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.079028 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.189176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.190623
|
||
|
||
|
||
Printed all double excitations greater than 0.060523
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.1674544008 4.5566660388
|
||
2 0.2643383278 7.1930117980
|
||
3 0.5215640591 14.1924800024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.875049940733007
|
||
@@ 7 2 -108.778166013812751
|
||
@@ 7 3 -108.520940282465006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4215 %
|
||
|
||
Double Excitation Contribution : 5.5785 %
|
||
|
||
||T1||/||T2|| : 4.1141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.960677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063290 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.055088 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.101494 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.050385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.194341
|
||
|
||
Printed all double excitations greater than 0.047238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4926 %
|
||
|
||
Double Excitation Contribution : 4.5074 %
|
||
|
||
||T1||/||T2|| : 4.6028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.953833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.045077 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.045229 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | 0.054568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.195441
|
||
|
||
Printed all double excitations greater than 0.042461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.5161 %
|
||
|
||
Double Excitation Contribution : 44.4839 %
|
||
|
||
||T1||/||T2|| : 1.1171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 42 | | -0.162844 |
|
||
| 7 1 | 1 1 | 1 | | -0.705779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.177421 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.474975 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.299420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9335
|
||
|
||
Printed all single excitations greater than 0.149018
|
||
|
||
Printed all double excitations greater than 0.133393
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.1199005780 3.2626606939
|
||
2 0.2164724005 5.8905136604
|
||
3 0.5385337928 14.6542499455
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.922603763604712
|
||
@@ 7 2 -108.826031941085461
|
||
@@ 7 3 -108.503970548783201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1214 % / 1.0017 %
|
||
|
||
||T1||/||T2|| : 9.3830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.971148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.032034 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.023165 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198874
|
||
|
||
|
||
Printed all double excitations greater than 0.021195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1085 % / 0.8923 %
|
||
|
||
||T1||/||T2|| : 9.9456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.957136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.022698 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.022014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.198997
|
||
|
||
|
||
Printed all double excitations greater than 0.020008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1276 % / 9.0298 %
|
||
|
||
||T1||/||T2|| : 3.1496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.930455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.073208 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.130794 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.079028 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.189176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.190623
|
||
|
||
|
||
Printed all double excitations greater than 0.060523
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
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 0.1495179370 4.0685900299
|
||
2 0.1733530798 4.7171772594
|
||
3 0.6693945772 18.2151530275
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.892986404571388
|
||
@@ 8 2 -108.869151261731432
|
||
@@ 8 3 -108.373109764394584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7831 %
|
||
|
||
Double Excitation Contribution : 4.2169 %
|
||
|
||
||T1||/||T2|| : 4.7659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.685830 |
|
||
| 7 2 | 1 1 | 17 | | 0.685830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.048787 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.048787 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.041230 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.041230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.195738
|
||
|
||
Printed all double excitations greater than 0.041070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8460 %
|
||
|
||
Double Excitation Contribution : 6.1540 %
|
||
|
||
||T1||/||T2|| : 3.9051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.679215 |
|
||
| 7 2 | 1 1 | 17 | | 0.679215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.050315 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.053975 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.050315 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.053975 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.063412 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.063412 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.055712 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.055712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193748
|
||
|
||
Printed all double excitations greater than 0.049614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.4197 %
|
||
|
||
Double Excitation Contribution : 23.5803 %
|
||
|
||
||T1||/||T2|| : 1.8002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.608467 |
|
||
| 7 2 | 2 1 | 18 | | 0.608503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.208939 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.116525 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.208931 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.116530 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.188238 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.188232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.174837
|
||
|
||
Printed all double excitations greater than 0.097119
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
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 0.0828898408 2.2555473064
|
||
2 0.1255301293 3.4158485775
|
||
3 0.6731931799 18.3185182645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.959614500720164
|
||
@@ 8 2 -108.916974212295628
|
||
@@ 8 3 -108.369311161716482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0845 % / 0.6512 %
|
||
|
||
||T1||/||T2|| : 11.6154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.696911 |
|
||
| 7 2 | 1 1 | 17 | | 0.696911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.004205 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004205 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.009986 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.006891 |
|
||
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.005548 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.009986 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.006891 |
|
||
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.005548 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005733 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003927 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005733 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003927 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.009610 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006314 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005250 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005526 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003586 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.016768 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008032 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008055 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.009610 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006314 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005250 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005526 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003586 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.016768 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008032 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008055 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007185 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010815 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003658 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003798 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006827 |
|
||
| 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003504 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006413 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003816 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011047 |
|
||
| 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | -0.004293 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.006081 |
|
||
| 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.003578 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003599 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003612 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005153 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003524 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010797 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004670 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005476 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003938 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007185 |
|
||
| 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003504 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003798 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006413 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010815 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006827 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003816 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003658 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010797 |
|
||
| 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | -0.004293 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.006081 |
|
||
| 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.003578 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003599 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003524 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003612 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005153 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004670 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005476 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011047 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003938 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005352 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005152 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003697 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.014127 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006583 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006129 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007080 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003820 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003767 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005674 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005631 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003657 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004881 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.004108 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004612 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006103 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.004351 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005352 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005152 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003697 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006129 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005674 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004612 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006103 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003820 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.004351 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005631 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003657 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.004108 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.014127 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006583 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007080 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004881 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199263
|
||
|
||
|
||
Printed all double excitations greater than 0.003431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 1.0971 %
|
||
|
||
||T1||/||T2|| : 9.0900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.696688 |
|
||
| 7 2 | 1 1 | 17 | | 0.696688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.023532 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.023532 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.030977 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.030977 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.022069 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.022069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.021870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2751 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4107 % / 7.3142 %
|
||
|
||
||T1||/||T2|| : 3.0468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.659032 |
|
||
| 7 2 | 2 1 | 18 | | 0.659021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.096470 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.123709 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.096472 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.100055 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.123707 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.100056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.190026
|
||
|
||
|
||
Printed all double excitations greater than 0.062370
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.0425043415677351
|
||
Iter. 1: Coupled cluster CC3 energy : -109.1543384875579648
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1104088056026029
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1136066748505016
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1168798876008879
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1189421331157945
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1209563959394018
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1222813722839504
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1224629706473053
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1224945471801107
|
||
Iter. 10: Coupled cluster CC3 energy : -109.1224785683172200
|
||
Iter. 11: Coupled cluster CC3 energy : -109.1224927704955832
|
||
Iter. 12: Coupled cluster CC3 energy : -109.1225005805903834
|
||
Iter. 13: Coupled cluster CC3 energy : -109.1225107979435052
|
||
Iter. 14: Coupled cluster CC3 energy : -109.1225147991779494
|
||
Iter. 15: Coupled cluster CC3 energy : -109.1225157117154083
|
||
Iter. 16: Coupled cluster CC3 energy : -109.1225160371791105
|
||
Iter. 17: Coupled cluster CC3 energy : -109.1225160475828204
|
||
Iter. 18: Coupled cluster CC3 energy : -109.1225160102796679
|
||
Iter. 19: Coupled cluster CC3 energy : -109.1225160274278636
|
||
Iter. 20: Coupled cluster CC3 energy : -109.1225160205275984
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.122516020528
|
||
Final 2-norm of the CC vector function: 3.32801875D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4858660686
|
||
|
||
Total RSTAR energy: -109.0425043416
|
||
|
||
Total CC3 energy: -109.1225160205
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
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= 0.321619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1361093752 3.7037245027
|
||
2 0.2157930532 5.8720276793
|
||
3 0.2623390902 7.1386097757
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.986406645343408
|
||
@@ 1 2 -108.906722967371934
|
||
@@ 1 3 -108.860176930366578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8211 %
|
||
|
||
Double Excitation Contribution : 99.1789 %
|
||
|
||
||T1||/||T2|| : 0.0910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.054234 |
|
||
| 2 2 | 2 1 | 56 | | -0.022700 |
|
||
| 3 3 | 1 1 | 70 | | -0.054234 |
|
||
| 3 3 | 2 1 | 71 | | -0.022700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400129 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.240493 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400129 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.209097 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.209097 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.668014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.018123
|
||
|
||
Printed all double excitations greater than 0.199177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0352 %
|
||
|
||
Double Excitation Contribution : 99.9648 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 59 | | -0.012638 |
|
||
| 2 2 | 11 1 | 65 | | 0.004001 |
|
||
| 3 3 | 5 1 | 74 | | -0.012638 |
|
||
| 3 3 | 11 1 | 80 | | 0.004001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.282591 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.565184 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.282591 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.282591 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.565185 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.282591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.003753
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1384 %
|
||
|
||
Double Excitation Contribution : 97.8616 %
|
||
|
||
||T1||/||T2|| : 0.1478
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.091024 |
|
||
| 2 2 | 2 1 | 56 | | -0.035494 |
|
||
| 2 2 | 3 1 | 57 | | -0.029344 |
|
||
| 3 3 | 1 1 | 70 | | 0.091024 |
|
||
| 3 3 | 2 1 | 71 | | 0.035494 |
|
||
| 3 3 | 3 1 | 72 | | 0.029344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.215006 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.215006 |
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.561357 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.561356 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.226974 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.226975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9201
|
||
|
||
Printed all single excitations greater than 0.029246
|
||
|
||
Printed all double excitations greater than 0.197850
|
||
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= 0.262339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138406 3.766230
|
||
2 0.217932 5.930226
|
||
3 0.264941 7.209402
|
||
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= 0.264941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138322 3.763937
|
||
2 0.217840 5.927727
|
||
3 0.264834 7.206496
|
||
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= 0.264834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138326 3.764050
|
||
2 0.217844 5.927829
|
||
3 0.264838 7.206614
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.857677825117037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8409 %
|
||
|
||
Double Excitation Contribution : 99.1591 %
|
||
|
||
||T1||/||T2|| : 0.0921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.055079 |
|
||
| 2 2 | 2 1 | 56 | | -0.022951 |
|
||
| 3 3 | 1 1 | 70 | | -0.055079 |
|
||
| 3 3 | 2 1 | 71 | | -0.022951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400320 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.240251 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400320 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.208724 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.208724 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.668006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.018340
|
||
|
||
Printed all double excitations greater than 0.199157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0353 %
|
||
|
||
Double Excitation Contribution : 99.9647 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 59 | | -0.012650 |
|
||
| 2 2 | 11 1 | 65 | | 0.004002 |
|
||
| 3 3 | 5 1 | 74 | | -0.012650 |
|
||
| 3 3 | 11 1 | 80 | | 0.004002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.282586 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.565173 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.282586 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.282586 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.565174 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.282586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.003756
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2834 %
|
||
|
||
Double Excitation Contribution : 97.7166 %
|
||
|
||
||T1||/||T2|| : 0.1529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.094404 |
|
||
| 2 2 | 2 1 | 56 | | -0.036344 |
|
||
| 3 3 | 1 1 | 70 | | 0.094404 |
|
||
| 3 3 | 2 1 | 71 | | 0.036344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.216060 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.216060 |
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.564748 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.564748 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.217388 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.217387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9199
|
||
|
||
Printed all single excitations greater than 0.030222
|
||
|
||
Printed all double excitations greater than 0.197703
|
||
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= 0.217844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140063 3.811305
|
||
2 0.219470 5.972083
|
||
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= 0.219470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140002 3.809651
|
||
2 0.219415 5.970576
|
||
|
||
Converged root to diff. 0.000055 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.903101369240204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8568 %
|
||
|
||
Double Excitation Contribution : 99.1432 %
|
||
|
||
||T1||/||T2|| : 0.0930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.055735 |
|
||
| 2 2 | 2 1 | 56 | | -0.023153 |
|
||
| 3 3 | 1 1 | 70 | | -0.055735 |
|
||
| 3 3 | 2 1 | 71 | | -0.023153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400475 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.240062 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400475 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.208424 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.208424 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.668000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.018512
|
||
|
||
Printed all double excitations greater than 0.199141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0353 %
|
||
|
||
Double Excitation Contribution : 99.9647 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 59 | | -0.012658 |
|
||
| 2 2 | 11 1 | 65 | | 0.004003 |
|
||
| 3 3 | 5 1 | 74 | | -0.012658 |
|
||
| 3 3 | 11 1 | 80 | | 0.004003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.282583 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.565166 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.282583 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.282583 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.565166 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.282583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.003758
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140002
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142821 3.886366
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142740 3.884142
|
||
|
||
Converged root to diff. 0.000082 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.979776406952539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8810 %
|
||
|
||
Double Excitation Contribution : 99.1190 %
|
||
|
||
||T1||/||T2|| : 0.0943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.056712 |
|
||
| 2 2 | 2 1 | 56 | | -0.023454 |
|
||
| 3 3 | 1 1 | 70 | | -0.056712 |
|
||
| 3 3 | 2 1 | 71 | | -0.023454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400751 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.239770 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400751 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.207947 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.207947 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.667951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.018772
|
||
|
||
Printed all double excitations greater than 0.199117
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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= 0.499286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2474233913 6.7327329645
|
||
2 0.3131230507 8.5205116373
|
||
3 0.4655484530 12.6682178227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.875092629180656
|
||
@@ 1 2 -108.809392969837063
|
||
@@ 1 3 -108.656967567537095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2548 % / 97.1277 %
|
||
|
||
||T1||/||T2|| : 0.1639
|
||
|
||
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 | | -0.148321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.669769 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.669769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.032357
|
||
|
||
|
||
Printed all double excitations greater than 0.197365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0885 %
|
||
|
||
Double Excitation Contribution (+/-): 58.4285 % / 37.4830 %
|
||
|
||
||T1||/||T2|| : 0.2065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.060679 |
|
||
| 3 3 | 1 1 | 70 | | 0.060679 |
|
||
| 5 5 | 1 1 | 85 | | -0.165215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.314799 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.416824 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.314799 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.416824 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.602491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.040440
|
||
|
||
|
||
Printed all double excitations greater than 0.195869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.3794 %
|
||
|
||
Double Excitation Contribution (+/-): 7.0373 % / 8.5832 %
|
||
|
||
||T1||/||T2|| : 2.3242
|
||
|
||
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 | | -0.759445 |
|
||
| 5 5 | 1 1 | 85 | | 0.422779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.079692 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.113012 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.153956 |
|
||
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.079692 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.113012 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.153956 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.185561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9357
|
||
|
||
|
||
Printed all single excitations greater than 0.183717
|
||
|
||
|
||
Printed all double excitations greater than 0.079046
|
||
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= 0.465548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135557 3.688700
|
||
2 0.249156 6.779868
|
||
3 0.315244 8.578223
|
||
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= 0.315244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141976 3.863365
|
||
2 0.256208 6.971765
|
||
3 0.308433 8.392880
|
||
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= 0.308433
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142247 3.870734
|
||
2 0.256504 6.979828
|
||
3 0.308769 8.402040
|
||
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= 0.308769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142233 3.870368
|
||
2 0.256489 6.979433
|
||
3 0.308754 8.401613
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.813762407372337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0627 % / 99.6850 %
|
||
|
||
||T1||/||T2|| : 0.0503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.031077 |
|
||
| 2 2 | 5 1 | 59 | | -0.010648 |
|
||
| 3 3 | 1 1 | 70 | | -0.031077 |
|
||
| 3 3 | 5 1 | 74 | | 0.010648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.963284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.010047
|
||
|
||
|
||
Printed all double excitations greater than 0.199747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2171 % / 97.2029 %
|
||
|
||
||T1||/||T2|| : 0.1627
|
||
|
||
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 | | -0.146970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.669787 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.669787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.032125
|
||
|
||
|
||
Printed all double excitations greater than 0.197403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5573 %
|
||
|
||
Double Excitation Contribution (+/-): 16.2743 % / 82.1684 %
|
||
|
||
||T1||/||T2|| : 0.1258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.076368 |
|
||
| 2 2 | 2 1 | 56 | | -0.031808 |
|
||
| 2 2 | 3 1 | 57 | | -0.026870 |
|
||
| 3 3 | 1 1 | 70 | | 0.076366 |
|
||
| 3 3 | 2 1 | 71 | | 0.031807 |
|
||
| 3 3 | 3 1 | 72 | | 0.026869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.267815 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.221783 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.267827 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.221799 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.831963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.024958
|
||
|
||
|
||
Printed all double excitations greater than 0.198437
|
||
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= 0.256489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144258 3.925461
|
||
2 0.258705 7.039730
|
||
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= 0.258705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144173 3.923158
|
||
2 0.258613 7.037220
|
||
|
||
Converged root to diff. 0.000092 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.863902930466054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0626 % / 99.6868 %
|
||
|
||
||T1||/||T2|| : 0.0501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.030942 |
|
||
| 2 2 | 5 1 | 59 | | -0.010656 |
|
||
| 3 3 | 1 1 | 70 | | -0.030942 |
|
||
| 3 3 | 5 1 | 74 | | 0.010656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.963295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.010014
|
||
|
||
|
||
Printed all double excitations greater than 0.199749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2094 % / 97.2216 %
|
||
|
||
||T1||/||T2|| : 0.1624
|
||
|
||
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 | | -0.146586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.669790 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.669790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.032056
|
||
|
||
|
||
Printed all double excitations greater than 0.197414
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148322 4.036034
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148322
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148178 4.032124
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148183 4.032261
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.974333167125621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0622 % / 99.6895 %
|
||
|
||
||T1||/||T2|| : 0.0499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.030734 |
|
||
| 2 2 | 5 1 | 59 | | -0.010676 |
|
||
| 3 3 | 1 1 | 70 | | -0.030734 |
|
||
| 3 3 | 5 1 | 74 | | 0.010676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.963321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.009965
|
||
|
||
|
||
Printed all double excitations greater than 0.199752
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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= 0.396157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2324240377 6.3245797891
|
||
2 0.2732543667 7.4356295586
|
||
3 0.3203565945 8.7173463773
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.890091982841000
|
||
@@ 2 2 -108.849261653853162
|
||
@@ 2 3 -108.802159426020737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8104 %
|
||
|
||
Double Excitation Contribution : 95.1896 %
|
||
|
||
||T1||/||T2|| : 0.2248
|
||
|
||
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 | | -0.077525 |
|
||
| 6 5 | 1 1 | 66 | | -0.196010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.246121 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.727793 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.548987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.043865
|
||
|
||
Printed all double excitations greater than 0.195130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0302 %
|
||
|
||
Double Excitation Contribution : 99.9698 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 33 | | 0.005447 |
|
||
| 1 2 | 8 1 | 38 | | 0.006737 |
|
||
| 2 1 | 5 2 | 20 | | -0.010928 |
|
||
| 4 3 | 1 1 | 58 | | -0.005447 |
|
||
| 4 3 | 2 1 | 59 | | -0.006737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.481843 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.481842 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.481843 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.481843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.003474
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5044 %
|
||
|
||
Double Excitation Contribution : 99.4956 %
|
||
|
||
||T1||/||T2|| : 0.0712
|
||
|
||
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 | | 0.019592 |
|
||
| 2 1 | 1 2 | 16 | | 0.035992 |
|
||
| 2 1 | 2 2 | 17 | | 0.016375 |
|
||
| 6 5 | 1 1 | 66 | | 0.051539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.434263 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.816919 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.216176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
Printed all single excitations greater than 0.014204
|
||
|
||
Printed all double excitations greater than 0.199495
|
||
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= 0.320357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236433 6.433664
|
||
2 0.277078 7.539666
|
||
3 0.324325 8.825341
|
||
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= 0.324325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236231 6.428181
|
||
2 0.276884 7.534407
|
||
3 0.324126 8.819912
|
||
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= 0.324126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236242 6.428481
|
||
2 0.276894 7.534672
|
||
3 0.324136 8.820186
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.798380150506659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0090 %
|
||
|
||
Double Excitation Contribution : 94.9910 %
|
||
|
||
||T1||/||T2|| : 0.2296
|
||
|
||
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 | | -0.079780 |
|
||
| 6 5 | 1 1 | 66 | | -0.199940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.244669 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.727476 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.548062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.044761
|
||
|
||
Printed all double excitations greater than 0.194927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0303 %
|
||
|
||
Double Excitation Contribution : 99.9697 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 33 | | 0.005454 |
|
||
| 1 2 | 8 1 | 38 | | 0.006793 |
|
||
| 2 1 | 5 2 | 20 | | -0.010931 |
|
||
| 4 3 | 1 1 | 58 | | -0.005454 |
|
||
| 4 3 | 2 1 | 59 | | -0.006793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.481207 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.481207 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.481207 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.481207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.003483
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5346 %
|
||
|
||
Double Excitation Contribution : 99.4654 %
|
||
|
||
||T1||/||T2|| : 0.0733
|
||
|
||
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 | | 0.020488 |
|
||
| 2 1 | 1 2 | 16 | | 0.036750 |
|
||
| 2 1 | 2 2 | 17 | | 0.016476 |
|
||
| 6 5 | 1 1 | 66 | | 0.053458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.431639 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.817292 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.218142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.014623
|
||
|
||
Printed all double excitations greater than 0.199465
|
||
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= 0.276894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238590 6.492369
|
||
2 0.279140 7.595781
|
||
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= 0.279140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238481 6.489393
|
||
2 0.279035 7.592926
|
||
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= 0.279035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238486 6.489541
|
||
2 0.279040 7.593059
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.843476217093965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1263 %
|
||
|
||
Double Excitation Contribution : 94.8737 %
|
||
|
||
||T1||/||T2|| : 0.2325
|
||
|
||
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 | | -0.081070 |
|
||
| 6 5 | 1 1 | 66 | | -0.202231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.243843 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.727298 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.547477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.045283
|
||
|
||
Printed all double excitations greater than 0.194806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0305 %
|
||
|
||
Double Excitation Contribution : 99.9695 %
|
||
|
||
||T1||/||T2|| : 0.0175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 33 | | 0.005471 |
|
||
| 1 2 | 8 1 | 38 | | 0.006825 |
|
||
| 2 1 | 5 2 | 20 | | -0.010934 |
|
||
| 4 3 | 1 1 | 58 | | -0.005471 |
|
||
| 4 3 | 2 1 | 59 | | -0.006825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.480846 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.480846 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.480846 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.480846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.003490
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240419 6.542137
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240330 6.539711
|
||
|
||
Converged root to diff. 0.000089 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.882186069047350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2228 %
|
||
|
||
Double Excitation Contribution : 94.7772 %
|
||
|
||
||T1||/||T2|| : 0.2347
|
||
|
||
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 | | -0.082112 |
|
||
| 6 5 | 1 1 | 66 | | -0.204093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.243198 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.727139 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.546982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.045707
|
||
|
||
Printed all double excitations greater than 0.194707
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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= 0.332923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1804128789 4.9092841649
|
||
2 0.2512640786 6.8372433822
|
||
3 0.2690445734 7.3210752565
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.942103141602729
|
||
@@ 2 2 -108.871251941881781
|
||
@@ 2 3 -108.853471447124505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8640 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8441 % / 96.2919 %
|
||
|
||
||T1||/||T2|| : 0.1378
|
||
|
||
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 | | 0.099216 |
|
||
| 2 1 | 2 2 | 17 | | 0.041146 |
|
||
| 2 1 | 3 2 | 18 | | 0.035937 |
|
||
| 6 5 | 1 1 | 66 | | -0.069541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.239950 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.640406 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.646221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
|
||
Printed all single excitations greater than 0.027306
|
||
|
||
|
||
Printed all double excitations greater than 0.198127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2212 %
|
||
|
||
Double Excitation Contribution (+/-): 34.0054 % / 56.7733 %
|
||
|
||
||T1||/||T2|| : 0.3187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | -0.292437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.570059 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.598795 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.242845 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.340456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.060733
|
||
|
||
|
||
Printed all double excitations greater than 0.190556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1364 % / 99.6842 %
|
||
|
||
||T1||/||T2|| : 0.0424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 33 | | -0.020643 |
|
||
| 1 2 | 8 1 | 38 | | -0.010579 |
|
||
| 1 2 | 9 1 | 39 | | 0.009354 |
|
||
| 2 1 | 5 2 | 20 | | -0.021692 |
|
||
| 4 3 | 1 1 | 58 | | 0.020643 |
|
||
| 4 3 | 2 1 | 59 | | 0.010579 |
|
||
| 4 3 | 3 1 | 60 | | 0.009354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.487072 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.487072 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.487072 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.487072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.008471
|
||
|
||
|
||
Printed all double excitations greater than 0.199821
|
||
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= 0.269045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183653 4.997446
|
||
2 0.255023 6.939524
|
||
3 0.272304 7.409779
|
||
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= 0.272304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183492 4.993072
|
||
2 0.254840 6.934558
|
||
3 0.272144 7.405407
|
||
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= 0.272144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183500 4.993287
|
||
2 0.254849 6.934781
|
||
3 0.272152 7.405623
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.850364379480865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8468 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8645 % / 96.2887 %
|
||
|
||
||T1||/||T2|| : 0.1372
|
||
|
||
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 | | 0.101033 |
|
||
| 2 1 | 2 2 | 17 | | 0.041343 |
|
||
| 2 1 | 3 2 | 18 | | 0.036145 |
|
||
| 6 5 | 1 1 | 66 | | -0.065214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.239807 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.640252 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.645562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
|
||
Printed all single excitations greater than 0.027179
|
||
|
||
|
||
Printed all double excitations greater than 0.198145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5655 %
|
||
|
||
Double Excitation Contribution (+/-): 33.8318 % / 56.6027 %
|
||
|
||
||T1||/||T2|| : 0.3252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | -0.297711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.568630 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.597269 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.243592 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.339383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.061856
|
||
|
||
|
||
Printed all double excitations greater than 0.190194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1360 % / 99.6830 %
|
||
|
||
||T1||/||T2|| : 0.0426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 33 | | -0.020805 |
|
||
| 1 2 | 8 1 | 38 | | -0.010602 |
|
||
| 1 2 | 9 1 | 39 | | 0.009375 |
|
||
| 2 1 | 5 2 | 20 | | -0.021712 |
|
||
| 4 3 | 1 1 | 58 | | 0.020805 |
|
||
| 4 3 | 2 1 | 59 | | 0.010602 |
|
||
| 4 3 | 3 1 | 60 | | 0.009375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.486877 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.486877 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.486877 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.486877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.008509
|
||
|
||
|
||
Printed all double excitations greater than 0.199819
|
||
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= 0.254849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184345 5.016272
|
||
2 0.255823 6.961296
|
||
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= 0.255823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184297 5.014990
|
||
2 0.255774 6.959970
|
||
|
||
Converged root to diff. 0.000049 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.866741803371710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8452 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8694 % / 96.2854 %
|
||
|
||
||T1||/||T2|| : 0.1371
|
||
|
||
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 | | 0.101546 |
|
||
| 2 1 | 2 2 | 17 | | 0.041405 |
|
||
| 2 1 | 3 2 | 18 | | 0.036210 |
|
||
| 6 5 | 1 1 | 66 | | -0.064185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.239793 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.640198 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.645428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.027168
|
||
|
||
|
||
Printed all double excitations greater than 0.198146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6541 %
|
||
|
||
Double Excitation Contribution (+/-): 33.7865 % / 56.5594 %
|
||
|
||
||T1||/||T2|| : 0.3269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | -0.299042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.568254 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.596916 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.243732 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.339145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.062142
|
||
|
||
|
||
Printed all double excitations greater than 0.190101
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.184297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187641 5.105985
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187641
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187490 5.101852
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187496 5.102039
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.935019544040529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8334 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8896 % / 96.2770 %
|
||
|
||
||T1||/||T2|| : 0.1367
|
||
|
||
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 | | 0.103319 |
|
||
| 2 1 | 2 2 | 17 | | 0.041614 |
|
||
| 2 1 | 3 2 | 18 | | 0.036427 |
|
||
| 6 5 | 1 1 | 66 | | -0.059905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.239633 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.640080 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.644659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
|
||
Printed all single excitations greater than 0.027081
|
||
|
||
|
||
Printed all double excitations greater than 0.198158
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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= 0.396157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2324240444 6.3245799712
|
||
2 0.2732543728 7.4356297255
|
||
3 0.3203566010 8.7173465537
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.890091976149634
|
||
@@ 3 2 -108.849261647719686
|
||
@@ 3 3 -108.802159419538370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8104 %
|
||
|
||
Double Excitation Contribution : 95.1896 %
|
||
|
||
||T1||/||T2|| : 0.2248
|
||
|
||
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 | | -0.077525 |
|
||
| 7 5 | 1 1 | 66 | | -0.196010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.727793 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.246121 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.548987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.043865
|
||
|
||
Printed all double excitations greater than 0.195130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0302 %
|
||
|
||
Double Excitation Contribution : 99.9698 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 41 | | 0.005447 |
|
||
| 1 3 | 8 1 | 46 | | 0.006737 |
|
||
| 3 1 | 5 2 | 20 | | 0.010928 |
|
||
| 4 2 | 1 1 | 31 | | 0.005447 |
|
||
| 4 2 | 2 1 | 32 | | 0.006737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.481843 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.481843 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.481843 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.481843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.003474
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5044 %
|
||
|
||
Double Excitation Contribution : 99.4956 %
|
||
|
||
||T1||/||T2|| : 0.0712
|
||
|
||
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 | | -0.019592 |
|
||
| 3 1 | 1 2 | 16 | | -0.035992 |
|
||
| 3 1 | 2 2 | 17 | | -0.016375 |
|
||
| 7 5 | 1 1 | 66 | | -0.051539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.434263 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.216176 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.816919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
Printed all single excitations greater than 0.014204
|
||
|
||
Printed all double excitations greater than 0.199495
|
||
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= 0.320357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236433 6.433664
|
||
2 0.277078 7.539666
|
||
3 0.324325 8.825341
|
||
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= 0.324325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236231 6.428181
|
||
2 0.276884 7.534407
|
||
3 0.324126 8.819912
|
||
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= 0.324126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236242 6.428481
|
||
2 0.276894 7.534672
|
||
3 0.324136 8.820186
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.798380150508308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0090 %
|
||
|
||
Double Excitation Contribution : 94.9910 %
|
||
|
||
||T1||/||T2|| : 0.2296
|
||
|
||
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 | | -0.079780 |
|
||
| 7 5 | 1 1 | 66 | | -0.199940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.727476 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.244669 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.548062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.044761
|
||
|
||
Printed all double excitations greater than 0.194927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0303 %
|
||
|
||
Double Excitation Contribution : 99.9697 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 41 | | 0.005454 |
|
||
| 1 3 | 8 1 | 46 | | 0.006793 |
|
||
| 3 1 | 5 2 | 20 | | 0.010931 |
|
||
| 4 2 | 1 1 | 31 | | 0.005454 |
|
||
| 4 2 | 2 1 | 32 | | 0.006793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.481207 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.481207 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.481207 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.481207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.003483
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5346 %
|
||
|
||
Double Excitation Contribution : 99.4654 %
|
||
|
||
||T1||/||T2|| : 0.0733
|
||
|
||
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 | | -0.020488 |
|
||
| 3 1 | 1 2 | 16 | | -0.036750 |
|
||
| 3 1 | 2 2 | 17 | | -0.016476 |
|
||
| 7 5 | 1 1 | 66 | | -0.053458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.431639 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.218142 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.817292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.014623
|
||
|
||
Printed all double excitations greater than 0.199465
|
||
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= 0.276894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238590 6.492369
|
||
2 0.279140 7.595781
|
||
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= 0.279140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238481 6.489393
|
||
2 0.279035 7.592926
|
||
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= 0.279035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238486 6.489541
|
||
2 0.279040 7.593059
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.843476217093979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1263 %
|
||
|
||
Double Excitation Contribution : 94.8737 %
|
||
|
||
||T1||/||T2|| : 0.2325
|
||
|
||
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 | | -0.081070 |
|
||
| 7 5 | 1 1 | 66 | | -0.202231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.727298 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.243843 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.547477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.045283
|
||
|
||
Printed all double excitations greater than 0.194806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0305 %
|
||
|
||
Double Excitation Contribution : 99.9695 %
|
||
|
||
||T1||/||T2|| : 0.0175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 41 | | 0.005471 |
|
||
| 1 3 | 8 1 | 46 | | 0.006825 |
|
||
| 3 1 | 5 2 | 20 | | 0.010934 |
|
||
| 4 2 | 1 1 | 31 | | 0.005471 |
|
||
| 4 2 | 2 1 | 32 | | 0.006825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.480846 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.480846 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.480846 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.480846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.003490
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240419 6.542137
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240330 6.539711
|
||
|
||
Converged root to diff. 0.000089 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.882186069047364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2228 %
|
||
|
||
Double Excitation Contribution : 94.7772 %
|
||
|
||
||T1||/||T2|| : 0.2347
|
||
|
||
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 | | -0.082112 |
|
||
| 7 5 | 1 1 | 66 | | -0.204093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.727139 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.243198 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.546982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.045707
|
||
|
||
Printed all double excitations greater than 0.194707
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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= 0.356474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1791624136 4.8752572712
|
||
2 0.2498069393 6.7975926043
|
||
3 0.2824926685 7.6870165396
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.943353606972479
|
||
@@ 3 2 -108.872709081203794
|
||
@@ 3 3 -108.840023352006867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8721 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8350 % / 96.2929 %
|
||
|
||
||T1||/||T2|| : 0.1381
|
||
|
||
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 | | 0.098464 |
|
||
| 3 1 | 2 2 | 17 | | 0.041063 |
|
||
| 3 1 | 3 2 | 18 | | 0.035850 |
|
||
| 7 5 | 1 1 | 66 | | -0.071304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.640451 |
|
||
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.240017 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.646474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
|
||
Printed all single excitations greater than 0.027365
|
||
|
||
|
||
Printed all double excitations greater than 0.198119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0858 %
|
||
|
||
Double Excitation Contribution (+/-): 34.0738 % / 56.8404 %
|
||
|
||
||T1||/||T2|| : 0.3161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.290344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.242542 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.599362 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.570618 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.340874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.060285
|
||
|
||
|
||
Printed all double excitations greater than 0.190698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5728 %
|
||
|
||
Double Excitation Contribution (+/-): 3.1625 % / 96.2647 %
|
||
|
||
||T1||/||T2|| : 0.0759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.020558 |
|
||
| 3 1 | 1 2 | 16 | | 0.035074 |
|
||
| 7 5 | 1 1 | 66 | | 0.057179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 24 28 1 2 | 64 56 | (-) 18075 | 0.227383 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | (-) 18119 | -0.651983 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 49 | (-) 25680 | 0.606680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9218
|
||
|
||
|
||
Printed all single excitations greater than 0.015137
|
||
|
||
|
||
Printed all double excitations greater than 0.199426
|
||
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= 0.282493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182989 4.979375
|
||
2 0.254254 6.918603
|
||
3 0.271636 7.391593
|
||
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= 0.271636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183525 4.993983
|
||
2 0.254875 6.935514
|
||
3 0.272176 7.406293
|
||
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= 0.272176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183499 4.993259
|
||
2 0.254848 6.934766
|
||
3 0.272150 7.405566
|
||
|
||
Converged root to diff. 0.000027 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.850366486160922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8481 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8644 % / 96.2875 %
|
||
|
||
||T1||/||T2|| : 0.1372
|
||
|
||
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 | | 0.101062 |
|
||
| 3 1 | 2 2 | 17 | | 0.041351 |
|
||
| 3 1 | 3 2 | 18 | | 0.036153 |
|
||
| 7 5 | 1 1 | 66 | | -0.065264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.640251 |
|
||
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.239830 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.645589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
|
||
Printed all single excitations greater than 0.027189
|
||
|
||
|
||
Printed all double excitations greater than 0.198143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5591 %
|
||
|
||
Double Excitation Contribution (+/-): 33.8357 % / 56.6052 %
|
||
|
||
||T1||/||T2|| : 0.3251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.297599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.243536 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.597333 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.568662 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.339446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.061836
|
||
|
||
|
||
Printed all double excitations greater than 0.190201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1360 % / 99.6830 %
|
||
|
||
||T1||/||T2|| : 0.0426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 41 | | -0.020805 |
|
||
| 1 3 | 8 1 | 46 | | -0.010601 |
|
||
| 1 3 | 9 1 | 47 | | 0.009373 |
|
||
| 3 1 | 5 2 | 20 | | 0.021711 |
|
||
| 4 2 | 1 1 | 31 | | -0.020803 |
|
||
| 4 2 | 2 1 | 32 | | -0.010601 |
|
||
| 4 2 | 3 1 | 33 | | -0.009371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.486897 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.486888 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.486885 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.486885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.008509
|
||
|
||
|
||
Printed all double excitations greater than 0.199819
|
||
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= 0.254848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184345 5.016273
|
||
2 0.255823 6.961296
|
||
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= 0.255823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184297 5.014985
|
||
2 0.255769 6.959833
|
||
|
||
Converged root to diff. 0.000054 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.866746850123150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8451 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8696 % / 96.2853 %
|
||
|
||
||T1||/||T2|| : 0.1371
|
||
|
||
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 | | 0.101540 |
|
||
| 3 1 | 2 2 | 17 | | 0.041404 |
|
||
| 3 1 | 3 2 | 18 | | 0.036209 |
|
||
| 7 5 | 1 1 | 66 | | -0.064186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.640198 |
|
||
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.239790 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.645423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.027167
|
||
|
||
|
||
Printed all double excitations greater than 0.198146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6513 %
|
||
|
||
Double Excitation Contribution (+/-): 33.7870 % / 56.5617 %
|
||
|
||
||T1||/||T2|| : 0.3268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.299004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.243736 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.596919 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.568258 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.339162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.062133
|
||
|
||
|
||
Printed all double excitations greater than 0.190104
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.184297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187642 5.105985
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187490 5.101852
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187496 5.102039
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.935019545460449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8334 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8896 % / 96.2770 %
|
||
|
||
||T1||/||T2|| : 0.1367
|
||
|
||
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 | | 0.103319 |
|
||
| 3 1 | 2 2 | 17 | | 0.041614 |
|
||
| 3 1 | 3 2 | 18 | | 0.036427 |
|
||
| 7 5 | 1 1 | 66 | | -0.059905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.640080 |
|
||
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.239633 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.644659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
|
||
Printed all single excitations greater than 0.027081
|
||
|
||
|
||
Printed all double excitations greater than 0.198158
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
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= 0.340334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2150953896 5.8530432877
|
||
2 0.2614844554 7.1153539804
|
||
3 0.2784041196 7.5757614634
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.907420630947144
|
||
@@ 4 2 -108.861031565141758
|
||
@@ 4 3 -108.844111900952228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0267 %
|
||
|
||
Double Excitation Contribution : 99.9733 %
|
||
|
||
||T1||/||T2|| : 0.0163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.010998 |
|
||
| 2 3 | 11 1 | 42 | | -0.003483 |
|
||
| 3 2 | 5 1 | 21 | | -0.010998 |
|
||
| 3 2 | 11 1 | 27 | | 0.003483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491990 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491990 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491990 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.003266
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1467 %
|
||
|
||
Double Excitation Contribution : 98.8533 %
|
||
|
||
||T1||/||T2|| : 0.1077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.066568 |
|
||
| 2 3 | 2 1 | 33 | | -0.026076 |
|
||
| 2 3 | 3 1 | 34 | | -0.021581 |
|
||
| 3 2 | 1 1 | 17 | | -0.066568 |
|
||
| 3 2 | 2 1 | 18 | | -0.026076 |
|
||
| 3 2 | 3 1 | 19 | | -0.021581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.293545 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.244484 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.585306 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.585306 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.244484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.021417
|
||
|
||
Printed all double excitations greater than 0.198850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5272 %
|
||
|
||
Double Excitation Contribution : 99.4728 %
|
||
|
||
||T1||/||T2|| : 0.0728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.046518 |
|
||
| 2 3 | 2 1 | 33 | | -0.016182 |
|
||
| 3 2 | 1 1 | 17 | | -0.046518 |
|
||
| 3 2 | 2 1 | 18 | | -0.016182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.625917 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.284754 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.284754 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.625917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.014522
|
||
|
||
Printed all double excitations greater than 0.199472
|
||
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= 0.278404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217363 5.914740
|
||
2 0.264253 7.190682
|
||
3 0.280938 7.644702
|
||
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= 0.280938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217272 5.912266
|
||
2 0.264146 7.187771
|
||
3 0.280835 7.641922
|
||
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= 0.280835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217275 5.912366
|
||
2 0.264150 7.187890
|
||
3 0.280840 7.642034
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.841676417944171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0267 %
|
||
|
||
Double Excitation Contribution : 99.9733 %
|
||
|
||
||T1||/||T2|| : 0.0163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011009 |
|
||
| 2 3 | 11 1 | 42 | | -0.003484 |
|
||
| 3 2 | 5 1 | 21 | | -0.011009 |
|
||
| 3 2 | 11 1 | 27 | | 0.003484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491982 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491982 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491982 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.003269
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2312 %
|
||
|
||
Double Excitation Contribution : 98.7688 %
|
||
|
||
||T1||/||T2|| : 0.1116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.069254 |
|
||
| 2 3 | 2 1 | 33 | | -0.026752 |
|
||
| 3 2 | 1 1 | 17 | | -0.069254 |
|
||
| 3 2 | 2 1 | 18 | | -0.026752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.290498 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.254442 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.581111 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.581111 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.254442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.022192
|
||
|
||
Printed all double excitations greater than 0.198765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5145 %
|
||
|
||
Double Excitation Contribution : 99.4855 %
|
||
|
||
||T1||/||T2|| : 0.0719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.046020 |
|
||
| 2 3 | 2 1 | 33 | | -0.015871 |
|
||
| 3 2 | 1 1 | 17 | | -0.046020 |
|
||
| 3 2 | 2 1 | 18 | | -0.015871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.621826 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.294865 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.294865 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.621826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.014346
|
||
|
||
Printed all double excitations greater than 0.199485
|
||
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= 0.264150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217868 5.928490
|
||
2 0.264862 7.207251
|
||
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= 0.264862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217843 5.927804
|
||
2 0.264832 7.206438
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.857684292319419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0267 %
|
||
|
||
Double Excitation Contribution : 99.9733 %
|
||
|
||
||T1||/||T2|| : 0.0163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011008 |
|
||
| 2 3 | 11 1 | 42 | | -0.003484 |
|
||
| 3 2 | 5 1 | 21 | | -0.011008 |
|
||
| 3 2 | 11 1 | 27 | | 0.003484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491981 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491981 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491981 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.003269
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2537 %
|
||
|
||
Double Excitation Contribution : 98.7463 %
|
||
|
||
||T1||/||T2|| : 0.1127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.069950 |
|
||
| 2 3 | 2 1 | 33 | | -0.026932 |
|
||
| 3 2 | 1 1 | 17 | | -0.069950 |
|
||
| 3 2 | 2 1 | 18 | | -0.026932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.289741 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.257212 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.579910 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.579910 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.257212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.022394
|
||
|
||
Printed all double excitations greater than 0.198742
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.217843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219470 5.972086
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219415 5.970574
|
||
|
||
Converged root to diff. 0.000056 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.903101456139382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0268 %
|
||
|
||
Double Excitation Contribution : 99.9732 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011019 |
|
||
| 2 3 | 11 1 | 42 | | -0.003484 |
|
||
| 3 2 | 5 1 | 21 | | -0.011019 |
|
||
| 3 2 | 11 1 | 27 | | 0.003484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491975 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491975 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491975 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.003272
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
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= 0.351941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1404898480 3.8229232316
|
||
2 0.1928806543 5.2485495909
|
||
3 0.2980651809 8.1107661581
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.982026172523760
|
||
@@ 4 2 -108.929635366223707
|
||
@@ 4 3 -108.824450839588565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0628 % / 99.6834 %
|
||
|
||
||T1||/||T2|| : 0.0504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.031191 |
|
||
| 2 3 | 5 1 | 36 | | 0.010642 |
|
||
| 3 2 | 1 1 | 17 | | 0.031191 |
|
||
| 3 2 | 5 1 | 21 | | 0.010642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.477426 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485843 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485843 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.477426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.010075
|
||
|
||
|
||
Printed all double excitations greater than 0.199746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2073 % / 99.0530 %
|
||
|
||
||T1||/||T2|| : 0.0863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.057012 |
|
||
| 3 2 | 1 1 | 17 | | 0.057012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.456675 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.500926 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.500926 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.456675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.017201
|
||
|
||
|
||
Printed all double excitations greater than 0.199259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4570 %
|
||
|
||
Double Excitation Contribution (+/-): 11.7917 % / 85.7513 %
|
||
|
||
||T1||/||T2|| : 0.1587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.097432 |
|
||
| 2 3 | 2 1 | 33 | | 0.040539 |
|
||
| 3 2 | 1 1 | 17 | | -0.097432 |
|
||
| 3 2 | 2 1 | 18 | | -0.040539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.354584 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.422091 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.226078 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.198581 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.353222 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.226078 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.198581 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.353222 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.422091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.031349
|
||
|
||
|
||
Printed all double excitations greater than 0.197528
|
||
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= 0.298065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142655 3.881844
|
||
2 0.195379 5.316534
|
||
3 0.300545 8.178233
|
||
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= 0.300545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142557 3.879174
|
||
2 0.195267 5.313484
|
||
3 0.300434 8.175227
|
||
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= 0.300434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142561 3.879293
|
||
2 0.195272 5.313619
|
||
3 0.300439 8.175352
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.822077356278953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0627 % / 99.6854 %
|
||
|
||
||T1||/||T2|| : 0.0502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.031039 |
|
||
| 2 3 | 5 1 | 36 | | 0.010649 |
|
||
| 3 2 | 1 1 | 17 | | 0.031039 |
|
||
| 3 2 | 5 1 | 21 | | 0.010649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.477533 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485751 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485751 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.477533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.010037
|
||
|
||
|
||
Printed all double excitations greater than 0.199748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2028 % / 99.0615 %
|
||
|
||
||T1||/||T2|| : 0.0861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.056825 |
|
||
| 3 2 | 1 1 | 17 | | 0.056825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.457762 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.500155 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.500155 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.457762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.017155
|
||
|
||
|
||
Printed all double excitations greater than 0.199263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6067 %
|
||
|
||
Double Excitation Contribution (+/-): 11.7738 % / 85.6195 %
|
||
|
||
||T1||/||T2|| : 0.1636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.100796 |
|
||
| 2 3 | 2 1 | 33 | | 0.041190 |
|
||
| 3 2 | 1 1 | 17 | | -0.100796 |
|
||
| 3 2 | 2 1 | 18 | | -0.041190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.350793 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.421207 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.225854 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.198751 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.355244 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.225854 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.198751 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.355244 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.421207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.032290
|
||
|
||
|
||
Printed all double excitations greater than 0.197376
|
||
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= 0.195272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146519 3.986980
|
||
2 0.199811 5.437129
|
||
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= 0.199811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146355 3.982522
|
||
2 0.199623 5.432023
|
||
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= 0.199623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146362 3.982708
|
||
2 0.199631 5.432233
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.922885141330511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2494 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0624 % / 99.6883 %
|
||
|
||
||T1||/||T2|| : 0.0500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.030828 |
|
||
| 2 3 | 5 1 | 36 | | 0.010668 |
|
||
| 3 2 | 1 1 | 17 | | 0.030828 |
|
||
| 3 2 | 5 1 | 21 | | 0.010668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.477851 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485460 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485460 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.477851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.009987
|
||
|
||
|
||
Printed all double excitations greater than 0.199750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1948 % / 99.0749 %
|
||
|
||
||T1||/||T2|| : 0.0858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.056558 |
|
||
| 3 2 | 1 1 | 17 | | 0.056558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.459737 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.498746 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.498746 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.459737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.017091
|
||
|
||
|
||
Printed all double excitations greater than 0.199268
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148247 4.033999
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148181 4.032208
|
||
|
||
Converged root to diff. 0.000066 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.974335096127916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0623 % / 99.6893 %
|
||
|
||
||T1||/||T2|| : 0.0499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.030742 |
|
||
| 2 3 | 5 1 | 36 | | 0.010680 |
|
||
| 3 2 | 1 1 | 17 | | 0.030742 |
|
||
| 3 2 | 5 1 | 21 | | 0.010680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.477927 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485387 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485387 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.477927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.009968
|
||
|
||
|
||
Printed all double excitations greater than 0.199751
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
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= 0.521787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 -0.0495024834 -1.3470310952
|
||
2 0.0713807289 1.9423684392
|
||
3 0.3071748540 8.3586529708
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.172018503929493
|
||
@@ 5 2 -109.051135291631411
|
||
@@ 5 3 -108.815341166564650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -1.3470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2393 %
|
||
|
||
Double Excitation Contribution : 3.7607 %
|
||
|
||
||T1||/||T2|| : 5.0588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.683937 |
|
||
| 7 3 | 1 1 | 73 | | -0.683937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.039763 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | 6342 | 0.046590 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | 8119 | 0.046590 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.039763 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.057177 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.057177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.196203
|
||
|
||
Printed all double excitations greater than 0.038785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7300 %
|
||
|
||
Double Excitation Contribution : 3.2700 %
|
||
|
||
||T1||/||T2|| : 5.4389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.694480 |
|
||
| 7 3 | 1 1 | 73 | | -0.694480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.073727 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.073727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196703
|
||
|
||
Printed all double excitations greater than 0.036166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2158 %
|
||
|
||
Double Excitation Contribution : 6.7842 %
|
||
|
||
||T1||/||T2|| : 3.7068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.942425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.096560 |
|
||
| 7 1 3 1 | 13 1 1 1 | 85 1 | 85 | 0.063116 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.061069 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.061069 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.058509 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.058509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.193097
|
||
|
||
Printed all double excitations greater than 0.052093
|
||
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= 0.307175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.066207 1.801580
|
||
2 0.105173 2.861896
|
||
3 0.337961 9.196391
|
||
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= 0.337961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054161 1.473800
|
||
2 0.101302 2.756569
|
||
3 0.333861 9.084826
|
||
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= 0.333861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055832 1.519264
|
||
2 0.101833 2.771016
|
||
3 0.334412 9.099814
|
||
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= 0.334412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055609 1.513207
|
||
2 0.101762 2.769089
|
||
3 0.334340 9.097845
|
||
|
||
Converged root to diff. 0.000072 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.788176348573984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5698 %
|
||
|
||
Double Excitation Contribution : 3.4302 %
|
||
|
||
||T1||/||T2|| : 5.3059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.230557 |
|
||
| 6 2 | 1 1 | 57 | | -0.667183 |
|
||
| 7 3 | 1 1 | 73 | | -0.667183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060619 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.196540
|
||
|
||
Printed all double excitations greater than 0.037042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5393 %
|
||
|
||
Double Excitation Contribution : 3.4607 %
|
||
|
||
||T1||/||T2|| : 5.2816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.693410 |
|
||
| 7 3 | 1 1 | 73 | | -0.693410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.073798 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.073798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196509
|
||
|
||
Printed all double excitations greater than 0.037206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8096 %
|
||
|
||
Double Excitation Contribution : 7.1904 %
|
||
|
||
||T1||/||T2|| : 3.5927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.921700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.102797 |
|
||
| 7 1 3 1 | 13 1 1 1 | 85 1 | 85 | 0.058644 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.062727 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.062727 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.064298 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.064298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
Printed all single excitations greater than 0.192676
|
||
|
||
Printed all double excitations greater than 0.053630
|
||
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= 0.101762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124134 3.377870
|
||
2 0.125795 3.423052
|
||
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= 0.125795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118907 3.235620
|
||
2 0.123759 3.367649
|
||
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= 0.123759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119362 3.248016
|
||
2 0.123935 3.372451
|
||
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= 0.123935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119328 3.247081
|
||
2 0.123921 3.372051
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.998595437428804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5216 %
|
||
|
||
Double Excitation Contribution : 3.4784 %
|
||
|
||
||T1||/||T2|| : 5.2677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.357795 |
|
||
| 6 2 | 1 1 | 57 | | -0.637255 |
|
||
| 7 3 | 1 1 | 73 | | -0.637255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061047 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.061047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.196491
|
||
|
||
Printed all double excitations greater than 0.037301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3009 %
|
||
|
||
Double Excitation Contribution : 3.6991 %
|
||
|
||
||T1||/||T2|| : 5.1023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.692186 |
|
||
| 7 3 | 1 1 | 73 | | -0.692186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.073486 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.073486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196266
|
||
|
||
Printed all double excitations greater than 0.038466
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.119328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120345 3.274752
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120121 3.268648
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120164 3.269824
|
||
|
||
Converged root to diff. -0.000043 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.002352189031541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5188 %
|
||
|
||
Double Excitation Contribution : 3.4812 %
|
||
|
||
||T1||/||T2|| : 5.2655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.359582 |
|
||
| 6 2 | 1 1 | 57 | | -0.636734 |
|
||
| 7 3 | 1 1 | 73 | | -0.636734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061032 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.061032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.196488
|
||
|
||
Printed all double excitations greater than 0.037316
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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= 0.206187
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0113614734 0.3091614169
|
||
2 0.0612461925 1.6665936757
|
||
3 0.1922524817 5.2314561459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.111154547161988
|
||
@@ 5 2 -109.061269828021608
|
||
@@ 5 3 -108.930263538790101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.3092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1492 % / 0.5102 %
|
||
|
||
||T1||/||T2|| : 12.2744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.691377 |
|
||
| 7 3 | 1 1 | 73 | | 0.691377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003834 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.004337 |
|
||
| 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003547 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003834 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.004337 |
|
||
| 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003547 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008293 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006715 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004344 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004781 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003264 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008293 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006715 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004344 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004781 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003264 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011292 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003945 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009945 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003761 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.006236 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003253 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005840 |
|
||
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003843 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003779 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003779 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009945 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003761 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006648 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004988 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004783 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004421 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011292 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003945 |
|
||
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003843 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006236 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003253 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005840 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008365 |
|
||
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003561 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003346 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003346 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005203 |
|
||
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003962 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011653 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006837 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003473 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.007052 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011653 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.007052 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003628 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003542 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003419 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003961 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013564 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003275 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.005892 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006439 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004382 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004349 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003399 |
|
||
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005614 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011789 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003289 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004914 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003705 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011789 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004914 |
|
||
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005614 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006969 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004287 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008365 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011653 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003961 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003346 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005203 |
|
||
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003962 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.007052 |
|
||
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003561 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011653 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006837 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003473 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.007052 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003542 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003419 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003628 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003346 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011789 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004914 |
|
||
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005614 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.005892 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006439 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004382 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004349 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003399 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006969 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003705 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011789 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003289 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004914 |
|
||
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005614 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013564 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003275 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.004287 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006648 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004988 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004783 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.003248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1025 % / 0.5148 %
|
||
|
||
||T1||/||T2|| : 12.6889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.700639 |
|
||
| 7 3 | 1 1 | 73 | | -0.700639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003296 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003296 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.007189 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005660 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003978 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005040 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003448 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007189 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005660 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.003978 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005040 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003448 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009240 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003341 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004421 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.005552 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.003976 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005860 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009457 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006376 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003417 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 58 | (-) 6567 | -0.003345 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004967 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005905 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.005384 |
|
||
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003145 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003673 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003392 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003392 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003673 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005853 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004421 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.005552 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003976 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009457 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006376 |
|
||
| 6 3 2 3 | 8 4 1 1 | 64 73 | (-) 8344 | 0.003345 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005905 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.005384 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009240 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003341 |
|
||
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | -0.003145 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.005860 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003417 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004967 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007189 |
|
||
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003494 |
|
||
| 6 2 1 1 | 6 2 1 2 | 6 17 | (-) 14214 | -0.003281 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003847 |
|
||
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003151 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011434 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006659 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003415 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006942 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003817 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | 0.003405 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003549 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003681 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.007127 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012214 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005011 |
|
||
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005535 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003347 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003477 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011475 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003166 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004812 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003531 |
|
||
| 2 4 5 3 | 13 2 1 1 | 81 59 | (-) 17775 | -0.003159 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004131 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007189 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003681 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 20945 | -0.003281 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003847 |
|
||
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | -0.003151 |
|
||
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | -0.003494 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011434 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.006659 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003415 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006942 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003549 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003817 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | -0.003405 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003531 |
|
||
| 5 4 3 2 | 22 2 1 1 | 62 32 | (-) 22238 | 0.003159 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005011 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003477 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003347 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011475 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003166 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004812 |
|
||
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005535 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.007127 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.012214 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004131 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005764 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005567 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (+) 27193 | 0.003175 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003819 |
|
||
| 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | 0.003172 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008792 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005702 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005576 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006100 |
|
||
| 7 3 2 2 | 1 1 1 1 | 17 17 | (-) 27239 | 0.003309 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005764 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005567 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (+) 28057 | -0.003175 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003819 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | -0.003172 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005853 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008792 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005702 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005576 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006100 |
|
||
| 6 2 3 3 | 9 1 1 1 | 41 32 | (-) 28103 | -0.003309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.003143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1341 % / 0.7772 %
|
||
|
||
||T1||/||T2|| : 10.4273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.954478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.022746 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.022746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.199087
|
||
|
||
|
||
Printed all double excitations greater than 0.019093
|
||
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= 0.192252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.011389 0.309901
|
||
2 0.062113 1.690171
|
||
3 0.192692 5.243406
|
||
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= 0.192692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.011388 0.309896
|
||
2 0.062087 1.689462
|
||
3 0.192678 5.243045
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.929837672693566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.3099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 0.5100 %
|
||
|
||
||T1||/||T2|| : 12.2784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.691288 |
|
||
| 7 3 | 1 1 | 73 | | 0.691288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003838 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.004341 |
|
||
| 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003549 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003838 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.004341 |
|
||
| 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003549 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008309 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006729 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004353 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004779 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003263 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008309 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006729 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004353 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004779 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003263 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011279 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003940 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009931 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003754 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.006216 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003249 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005842 |
|
||
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003845 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003777 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003777 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009931 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003754 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006636 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004980 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004775 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004416 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011279 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003940 |
|
||
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003845 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006216 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003249 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005842 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008367 |
|
||
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003557 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003348 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003348 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005208 |
|
||
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003965 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011649 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006836 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003473 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.007051 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011649 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.007051 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003626 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003541 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003417 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003959 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013570 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003275 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.005881 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006430 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004374 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004349 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003398 |
|
||
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005613 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011786 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003287 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004912 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003703 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011786 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004912 |
|
||
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005613 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006965 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004287 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008367 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011649 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003959 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003348 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005208 |
|
||
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003965 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.007051 |
|
||
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003557 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011649 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006836 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003473 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.007051 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003541 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003417 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003626 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003348 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011786 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004912 |
|
||
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005613 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.005881 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006430 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004374 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004349 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003398 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006965 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003703 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011786 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003287 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004912 |
|
||
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005613 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013570 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003275 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.004287 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006636 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004980 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004775 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.003247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1022 % / 0.5154 %
|
||
|
||
||T1||/||T2|| : 12.6846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.700614 |
|
||
| 7 3 | 1 1 | 73 | | -0.700614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003301 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003301 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.007222 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005679 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003997 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005048 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003453 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007222 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005679 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.003997 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005048 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003453 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009220 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003333 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004584 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.005645 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004055 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005813 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009462 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006376 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003415 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 58 | (-) 6567 | -0.003344 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004968 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005904 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.005382 |
|
||
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003146 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003672 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003375 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003375 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003672 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005815 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004584 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.005645 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004055 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009462 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006376 |
|
||
| 6 3 2 3 | 8 4 1 1 | 64 73 | (-) 8344 | 0.003344 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005904 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.005382 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009220 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003333 |
|
||
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | -0.003146 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.005813 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003415 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004968 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007192 |
|
||
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003494 |
|
||
| 6 2 1 1 | 6 2 1 2 | 6 17 | (-) 14214 | -0.003282 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003848 |
|
||
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003151 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011433 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006660 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003416 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006943 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003818 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | 0.003405 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003545 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003685 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.007075 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012208 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005021 |
|
||
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005536 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003352 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003478 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011474 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003168 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004813 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003532 |
|
||
| 2 4 5 3 | 13 2 1 1 | 81 59 | (-) 17775 | -0.003158 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004133 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007192 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003685 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 20945 | -0.003282 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003848 |
|
||
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | -0.003151 |
|
||
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | -0.003494 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011433 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.006660 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003416 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006943 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003545 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003818 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | -0.003405 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003532 |
|
||
| 5 4 3 2 | 22 2 1 1 | 62 32 | (-) 22238 | 0.003158 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005021 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003478 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003352 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011474 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003168 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004813 |
|
||
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005536 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.007075 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.012208 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004133 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005765 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005568 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (+) 27193 | 0.003175 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003819 |
|
||
| 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | 0.003173 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008788 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005701 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005576 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006101 |
|
||
| 7 3 2 2 | 1 1 1 1 | 17 17 | (-) 27239 | 0.003309 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005765 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005568 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (+) 28057 | -0.003175 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003819 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | -0.003173 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005815 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008788 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005701 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005576 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006101 |
|
||
| 6 2 3 3 | 9 1 1 1 | 41 32 | (-) 28103 | -0.003309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199381
|
||
|
||
|
||
Printed all double excitations greater than 0.003144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1340 % / 0.7777 %
|
||
|
||
||T1||/||T2|| : 10.4253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.954351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.022792 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.022792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.199086
|
||
|
||
|
||
Printed all double excitations greater than 0.019096
|
||
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= 0.062087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.011621 0.316234
|
||
2 0.069229 1.883813
|
||
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= 0.069229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.011603 0.315726
|
||
2 0.068886 1.874495
|
||
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= 0.068886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.011603 0.315735
|
||
2 0.068903 1.874942
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.053613150322263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.3157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1474 % / 0.5077 %
|
||
|
||
||T1||/||T2|| : 12.3145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.690511 |
|
||
| 7 3 | 1 1 | 73 | | 0.690511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003884 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.004366 |
|
||
| 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003574 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003884 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.004366 |
|
||
| 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003574 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008456 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006814 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004407 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004787 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003257 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008456 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006814 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004407 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004787 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003257 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011239 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003910 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009892 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003726 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005982 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005864 |
|
||
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003871 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003755 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003755 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009892 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003726 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006528 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004925 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004729 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004389 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011239 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003910 |
|
||
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003871 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005982 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005864 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008385 |
|
||
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003519 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003365 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003365 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005250 |
|
||
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003992 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011599 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006811 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003463 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.007037 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011599 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.007037 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003606 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003522 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003382 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003929 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013457 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003251 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.005778 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006363 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004330 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004327 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003392 |
|
||
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005603 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011741 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003280 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004902 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003695 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011741 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004902 |
|
||
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005603 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006935 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004280 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008385 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011599 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003929 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003365 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005250 |
|
||
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003992 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.007037 |
|
||
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003519 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011599 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006811 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003463 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.007037 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003522 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003382 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003606 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003365 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011741 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004902 |
|
||
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005603 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.005778 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006363 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004330 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004327 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003392 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006935 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003695 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011741 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003280 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004902 |
|
||
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005603 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013457 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003251 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.004280 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006528 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004925 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004729 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199344
|
||
|
||
|
||
Printed all double excitations greater than 0.003238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0997 % / 0.5219 %
|
||
|
||
||T1||/||T2|| : 12.6437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.700406 |
|
||
| 7 3 | 1 1 | 73 | | -0.700406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003358 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003358 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.007493 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005823 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004139 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005117 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003495 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007493 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005823 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004139 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005117 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003495 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009115 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003283 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005863 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.006358 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004646 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005371 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009520 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006375 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003405 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 58 | (-) 6567 | -0.003329 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004977 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005906 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.005366 |
|
||
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003154 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003656 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003240 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003240 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003656 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005479 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005863 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.006358 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004646 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009520 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006375 |
|
||
| 6 3 2 3 | 8 4 1 1 | 64 73 | (-) 8344 | 0.003329 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005906 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.005366 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009115 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003283 |
|
||
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | -0.003154 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.005371 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003405 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004977 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007212 |
|
||
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003498 |
|
||
| 6 2 1 1 | 6 2 1 2 | 6 17 | (-) 14214 | -0.003290 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003854 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011421 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006665 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003422 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006947 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003828 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | 0.003405 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003507 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003712 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.006621 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012249 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005092 |
|
||
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005541 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003396 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003482 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011458 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003183 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004811 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003538 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004143 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007212 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003712 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 20945 | -0.003290 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003854 |
|
||
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | -0.003498 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011421 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.006665 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003422 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006947 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003507 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003828 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | -0.003405 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003538 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005092 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003482 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003396 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011458 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003183 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004811 |
|
||
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005541 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006621 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.012249 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004143 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005769 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005571 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (+) 27193 | 0.003179 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003823 |
|
||
| 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | 0.003182 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008771 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005694 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005574 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006102 |
|
||
| 7 3 2 2 | 1 1 1 1 | 17 17 | (-) 27239 | 0.003313 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005769 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005571 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (+) 28057 | -0.003179 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003823 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | -0.003182 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005479 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008771 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005694 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005574 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006102 |
|
||
| 6 2 3 3 | 9 1 1 1 | 41 32 | (-) 28103 | -0.003313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199377
|
||
|
||
|
||
Printed all double excitations greater than 0.003154
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.011603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.011717 0.318849
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.011717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.011717 0.318846
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.110798645460278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.3188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1467 % / 0.5066 %
|
||
|
||
||T1||/||T2|| : 12.3323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.690216 |
|
||
| 7 3 | 1 1 | 73 | | 0.690216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003901 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.004370 |
|
||
| 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003581 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003901 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.004370 |
|
||
| 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003581 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008508 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006845 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004428 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004790 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003256 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008508 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006845 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004428 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004790 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003256 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011215 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003894 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009869 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003711 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005885 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005870 |
|
||
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003879 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003743 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003743 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009869 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003711 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006481 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004900 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004707 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004376 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011215 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003894 |
|
||
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003879 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005885 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005870 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003233 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003233 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008389 |
|
||
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003504 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003370 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003370 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005263 |
|
||
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.004000 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011579 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006802 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003459 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.007031 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011579 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.007031 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003599 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003514 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003369 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003916 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013405 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003240 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.005734 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006336 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004310 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004314 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003387 |
|
||
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005600 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011723 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003277 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004898 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003690 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011723 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004898 |
|
||
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005600 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006921 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004277 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008389 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011579 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003916 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003370 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005263 |
|
||
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.004000 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.007031 |
|
||
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003504 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011579 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006802 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003459 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.007031 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003514 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003369 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003599 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003370 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011723 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004898 |
|
||
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005600 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.005734 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006336 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004310 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004314 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003387 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006921 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003690 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011723 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003277 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004898 |
|
||
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005600 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013405 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003240 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.004277 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006481 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004900 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004707 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.199346
|
||
|
||
|
||
Printed all double excitations greater than 0.003233
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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= 0.521564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1055034135 2.8708939207
|
||
2 0.2004095376 5.4534209269
|
||
3 0.4563796589 12.4187222444
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.017012607010315
|
||
@@ 6 2 -108.922106482930118
|
||
@@ 6 3 -108.666136361609617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4297 %
|
||
|
||
Double Excitation Contribution : 3.5703 %
|
||
|
||
||T1||/||T2|| : 5.1970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.976970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.056806 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.057584 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.042030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.196397
|
||
|
||
Printed all double excitations greater than 0.037790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4242 %
|
||
|
||
Double Excitation Contribution : 3.5758 %
|
||
|
||
||T1||/||T2|| : 5.1928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.968647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.055704 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.049245 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.048241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.196392
|
||
|
||
Printed all double excitations greater than 0.037820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.0265 %
|
||
|
||
Double Excitation Contribution : 64.9735 %
|
||
|
||
||T1||/||T2|| : 0.7342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.570381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.595398 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.251028 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | -0.175685 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.362471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.118366
|
||
|
||
Printed all double excitations greater than 0.161212
|
||
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= 0.456380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113579 3.090638
|
||
2 0.207726 5.652512
|
||
3 0.460631 12.534398
|
||
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= 0.460631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113096 3.077506
|
||
2 0.207282 5.640417
|
||
3 0.460368 12.527243
|
||
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= 0.460368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113125 3.078277
|
||
2 0.207308 5.641127
|
||
3 0.460388 12.527793
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.662128097593012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2807 %
|
||
|
||
Double Excitation Contribution : 3.7193 %
|
||
|
||
||T1||/||T2|| : 5.0879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.976131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058121 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.062808 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.041685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196245
|
||
|
||
Printed all double excitations greater than 0.038571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3860 %
|
||
|
||
Double Excitation Contribution : 3.6140 %
|
||
|
||
||T1||/||T2|| : 5.1643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.968132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.055405 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.049809 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.047840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196353
|
||
|
||
Printed all double excitations greater than 0.038021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.0247 %
|
||
|
||
Double Excitation Contribution : 63.9753 %
|
||
|
||
||T1||/||T2|| : 0.7504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.578269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.590439 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.246079 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | -0.174034 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.362462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.120041
|
||
|
||
Printed all double excitations greater than 0.159969
|
||
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= 0.207308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134737 3.666376
|
||
2 0.227949 6.202814
|
||
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= 0.227949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133382 3.629502
|
||
2 0.226611 6.166390
|
||
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= 0.226611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133467 3.631824
|
||
2 0.226698 6.168780
|
||
|
||
Converged root to diff. -0.000088 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.895817532597533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8262 %
|
||
|
||
Double Excitation Contribution : 4.1738 %
|
||
|
||
||T1||/||T2|| : 4.7916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.973480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.061380 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.076244 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.041588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195782
|
||
|
||
Printed all double excitations greater than 0.040860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2667 %
|
||
|
||
Double Excitation Contribution : 3.7333 %
|
||
|
||
||T1||/||T2|| : 5.0780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.966492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.054337 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.050921 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.046510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.196231
|
||
|
||
Printed all double excitations greater than 0.038643
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.133467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139180 3.787276
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.139180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138855 3.778450
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138855
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138873 3.778930
|
||
|
||
Converged root to diff. -0.000018 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.983642906712674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6936 %
|
||
|
||
Double Excitation Contribution : 4.3064 %
|
||
|
||
||T1||/||T2|| : 4.7140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.972669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062173 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.079692 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.042769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195646
|
||
|
||
Printed all double excitations greater than 0.041504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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= 0.538534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0744127550 2.0248740658
|
||
2 0.1695185322 4.6128339107
|
||
3 0.4794041041 13.0452492691
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.048103265549088
|
||
@@ 6 2 -108.952997488314935
|
||
@@ 6 3 -108.643111916404678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1892 % / 0.7600 %
|
||
|
||
||T1||/||T2|| : 10.2156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.981911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025483 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.021342 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | -0.020154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199049
|
||
|
||
|
||
Printed all double excitations greater than 0.019485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0742 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 0.7945 %
|
||
|
||
||T1||/||T2|| : 10.3449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.970893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.028861 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.027426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.199072
|
||
|
||
|
||
Printed all double excitations greater than 0.019243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8348 %
|
||
|
||
Double Excitation Contribution (+/-): 7.8502 % / 73.3150 %
|
||
|
||
||T1||/||T2|| : 0.4817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.150315 |
|
||
| 5 2 | 2 1 | 34 | | -0.115271 |
|
||
| 6 1 | 1 1 | 1 | | -0.367550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.623054 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.215618 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.495196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9224
|
||
|
||
|
||
Printed all single excitations greater than 0.086798
|
||
|
||
|
||
Printed all double excitations greater than 0.180184
|
||
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= 0.479404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.080473 2.189789
|
||
2 0.174992 4.761783
|
||
3 0.484413 13.181547
|
||
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= 0.484413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.080000 2.176904
|
||
2 0.174565 4.750144
|
||
3 0.484013 13.170670
|
||
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= 0.484013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.080036 2.177902
|
||
2 0.174598 4.751046
|
||
3 0.484050 13.171683
|
||
|
||
Converged root to diff. -0.000037 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.638465564657977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1844 % / 0.7753 %
|
||
|
||
||T1||/||T2|| : 10.1582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.981578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025126 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.022611 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.019655 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | -0.020094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199038
|
||
|
||
|
||
Printed all double excitations greater than 0.019594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1293 % / 0.7974 %
|
||
|
||
||T1||/||T2|| : 10.3395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.970476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.028703 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.027300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.199071
|
||
|
||
|
||
Printed all double excitations greater than 0.019253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.5401 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1450 % / 70.3148 %
|
||
|
||
||T1||/||T2|| : 0.5394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.152591 |
|
||
| 5 2 | 2 1 | 34 | | -0.116944 |
|
||
| 6 1 | 1 1 | 1 | | -0.415531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.600875 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.205147 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.497835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9277
|
||
|
||
|
||
Printed all single excitations greater than 0.094953
|
||
|
||
|
||
Printed all double excitations greater than 0.176023
|
||
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= 0.174598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100822 2.743510
|
||
2 0.194369 5.289063
|
||
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= 0.194369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099853 2.717145
|
||
2 0.193417 5.263156
|
||
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= 0.193417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099900 2.718408
|
||
2 0.193462 5.264372
|
||
|
||
Converged root to diff. -0.000045 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.929053895447566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1680 % / 0.8363 %
|
||
|
||
||T1||/||T2|| : 9.9284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.980246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023675 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.026756 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.022381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.020043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0689 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1227 % / 0.8084 %
|
||
|
||
||T1||/||T2|| : 10.3150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.968804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.027941 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.026651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019299
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.099900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104170 2.834616
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.104170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103992 2.829772
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103992
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104000 2.829974
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.018516376778635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1646 % / 0.8488 %
|
||
|
||
||T1||/||T2|| : 9.8830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.979934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023342 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.027490 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.022884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198984
|
||
|
||
|
||
Printed all double excitations greater than 0.020134
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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= 0.521564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1055034135 2.8708939207
|
||
2 0.2004095376 5.4534209269
|
||
3 0.4563796589 12.4187222444
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.017012607010329
|
||
@@ 7 2 -108.922106482930118
|
||
@@ 7 3 -108.666136361609631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4297 %
|
||
|
||
Double Excitation Contribution : 3.5703 %
|
||
|
||
||T1||/||T2|| : 5.1970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.976970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.056806 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.057584 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.042030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.196397
|
||
|
||
Printed all double excitations greater than 0.037790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4242 %
|
||
|
||
Double Excitation Contribution : 3.5758 %
|
||
|
||
||T1||/||T2|| : 5.1928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.968647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.055704 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.049245 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.048241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.196392
|
||
|
||
Printed all double excitations greater than 0.037820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.0265 %
|
||
|
||
Double Excitation Contribution : 64.9735 %
|
||
|
||
||T1||/||T2|| : 0.7342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.570381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.251028 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.595398 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.175685 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.362471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.118366
|
||
|
||
Printed all double excitations greater than 0.161212
|
||
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= 0.456380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113579 3.090638
|
||
2 0.207726 5.652512
|
||
3 0.460631 12.534398
|
||
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= 0.460631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113096 3.077506
|
||
2 0.207282 5.640417
|
||
3 0.460368 12.527243
|
||
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= 0.460368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113125 3.078277
|
||
2 0.207308 5.641127
|
||
3 0.460388 12.527793
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.662128097593040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2807 %
|
||
|
||
Double Excitation Contribution : 3.7193 %
|
||
|
||
||T1||/||T2|| : 5.0879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.976131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058121 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.062808 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.041685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196245
|
||
|
||
Printed all double excitations greater than 0.038571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3860 %
|
||
|
||
Double Excitation Contribution : 3.6140 %
|
||
|
||
||T1||/||T2|| : 5.1643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.968132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.055405 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.049809 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.047840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196353
|
||
|
||
Printed all double excitations greater than 0.038021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.0247 %
|
||
|
||
Double Excitation Contribution : 63.9753 %
|
||
|
||
||T1||/||T2|| : 0.7504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.578269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.246079 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.590439 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.174034 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.362462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.120041
|
||
|
||
Printed all double excitations greater than 0.159969
|
||
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= 0.207308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134737 3.666376
|
||
2 0.227949 6.202814
|
||
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= 0.227949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133382 3.629502
|
||
2 0.226611 6.166390
|
||
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= 0.226611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133467 3.631824
|
||
2 0.226698 6.168780
|
||
|
||
Converged root to diff. -0.000088 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.895817532597533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8262 %
|
||
|
||
Double Excitation Contribution : 4.1738 %
|
||
|
||
||T1||/||T2|| : 4.7916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.973480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.061380 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.076244 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.041588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195782
|
||
|
||
Printed all double excitations greater than 0.040860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2667 %
|
||
|
||
Double Excitation Contribution : 3.7333 %
|
||
|
||
||T1||/||T2|| : 5.0780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.966492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.054337 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.050921 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.046510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.196231
|
||
|
||
Printed all double excitations greater than 0.038643
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.133467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139180 3.787276
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.139180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138855 3.778450
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138855
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138873 3.778930
|
||
|
||
Converged root to diff. -0.000018 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.983642906712689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6936 %
|
||
|
||
Double Excitation Contribution : 4.3064 %
|
||
|
||
||T1||/||T2|| : 4.7140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.972669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062173 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.079692 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.042769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195646
|
||
|
||
Printed all double excitations greater than 0.041504
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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= 0.538534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0744127550 2.0248740658
|
||
2 0.1695185322 4.6128339107
|
||
3 0.4794041041 13.0452492691
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.048103265549102
|
||
@@ 7 2 -108.952997488314935
|
||
@@ 7 3 -108.643111916404692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1892 % / 0.7600 %
|
||
|
||
||T1||/||T2|| : 10.2156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.981911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025483 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.021342 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | -0.020154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199049
|
||
|
||
|
||
Printed all double excitations greater than 0.019485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0742 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 0.7945 %
|
||
|
||
||T1||/||T2|| : 10.3449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.970893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.028861 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.027426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.199072
|
||
|
||
|
||
Printed all double excitations greater than 0.019243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8348 %
|
||
|
||
Double Excitation Contribution (+/-): 7.8502 % / 73.3150 %
|
||
|
||
||T1||/||T2|| : 0.4817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.150315 |
|
||
| 5 3 | 2 1 | 42 | | -0.115271 |
|
||
| 7 1 | 1 1 | 1 | | -0.367550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.215618 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.623054 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.495196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9224
|
||
|
||
|
||
Printed all single excitations greater than 0.086798
|
||
|
||
|
||
Printed all double excitations greater than 0.180184
|
||
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= 0.479404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.080473 2.189789
|
||
2 0.174992 4.761783
|
||
3 0.484413 13.181547
|
||
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= 0.484413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.080000 2.176904
|
||
2 0.174565 4.750144
|
||
3 0.484013 13.170670
|
||
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= 0.484013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.080036 2.177902
|
||
2 0.174598 4.751046
|
||
3 0.484050 13.171683
|
||
|
||
Converged root to diff. -0.000037 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.638465564657992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1844 % / 0.7753 %
|
||
|
||
||T1||/||T2|| : 10.1582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.981578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025126 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.022611 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.019655 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | -0.020094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199038
|
||
|
||
|
||
Printed all double excitations greater than 0.019594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1293 % / 0.7974 %
|
||
|
||
||T1||/||T2|| : 10.3395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.970476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.028703 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.027300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.199071
|
||
|
||
|
||
Printed all double excitations greater than 0.019253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.5401 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1450 % / 70.3148 %
|
||
|
||
||T1||/||T2|| : 0.5394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.152591 |
|
||
| 5 3 | 2 1 | 42 | | -0.116944 |
|
||
| 7 1 | 1 1 | 1 | | -0.415531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.205147 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.600875 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.497835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9277
|
||
|
||
|
||
Printed all single excitations greater than 0.094953
|
||
|
||
|
||
Printed all double excitations greater than 0.176023
|
||
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= 0.174598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100822 2.743510
|
||
2 0.194369 5.289063
|
||
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= 0.194369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099853 2.717145
|
||
2 0.193417 5.263156
|
||
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= 0.193417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099900 2.718408
|
||
2 0.193462 5.264372
|
||
|
||
Converged root to diff. -0.000045 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.929053895447566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1680 % / 0.8363 %
|
||
|
||
||T1||/||T2|| : 9.9284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.980246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023675 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.026756 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.022381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.020043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0689 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1227 % / 0.8084 %
|
||
|
||
||T1||/||T2|| : 10.3150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.968804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.027941 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.026651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019299
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.099900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104170 2.834616
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.104170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103992 2.829772
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103992
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104000 2.829974
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.018516376778649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1646 % / 0.8488 %
|
||
|
||
||T1||/||T2|| : 9.8830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.979934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023342 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.027490 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.022884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.198984
|
||
|
||
|
||
Printed all double excitations greater than 0.020134
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
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= 0.669395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0020942847 0.0569883844
|
||
2 0.0330707727 0.8999015027
|
||
3 0.6051642653 16.4673573328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.120421735871759
|
||
@@ 8 2 -109.089445247804008
|
||
@@ 8 3 -108.517351755241378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.0570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7781 %
|
||
|
||
Double Excitation Contribution : 2.2219 %
|
||
|
||
||T1||/||T2|| : 6.6337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.698102 |
|
||
| 7 2 | 1 1 | 17 | | 0.698102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.006428 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.006428 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010427 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | -0.007205 |
|
||
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | -0.006158 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.011021 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007761 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006021 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.011021 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011306 |
|
||
| 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | -0.006273 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.008306 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006106 |
|
||
| 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.006073 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.011021 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011306 |
|
||
| 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | 0.006273 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007761 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006021 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008306 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006106 |
|
||
| 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.006073 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010427 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | 0.007205 |
|
||
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | 0.006158 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.011021 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013268 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.020895 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | 0.007345 |
|
||
| 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | 0.006271 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.013148 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.020895 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013148 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.006845 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007908 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.007003 |
|
||
| 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.006307 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021644 |
|
||
| 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | 0.006307 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.021644 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009341 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | 0.010530 |
|
||
| 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.010530 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.009341 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007552 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013268 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | -0.007345 |
|
||
| 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | -0.006271 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.020895 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013148 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.020895 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.013148 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007908 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.007003 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.006845 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.021644 |
|
||
| 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.006307 |
|
||
| 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | -0.006307 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021644 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.009341 |
|
||
| 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.010530 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009341 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | -0.010530 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007552 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010427 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007205 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006852 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.011021 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.020387 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008480 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.007827 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008272 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012648 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008358 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | -0.006627 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007169 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006806 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.010284 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.011021 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024516 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.006803 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011306 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.007060 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006329 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.009053 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.007763 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006158 |
|
||
| 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.006273 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.021099 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012103 |
|
||
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006803 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010427 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007205 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.007827 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.011021 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.021099 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006852 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008358 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012103 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008272 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.010284 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.011021 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024516 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006803 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011306 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.007060 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006329 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.007763 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006158 |
|
||
| 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.006273 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.020387 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008480 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012648 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006806 |
|
||
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006803 |
|
||
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | 0.006627 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.009053 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.197766
|
||
|
||
Printed all double excitations greater than 0.005962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7418 %
|
||
|
||
Double Excitation Contribution : 3.2582 %
|
||
|
||
||T1||/||T2|| : 5.4490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.694857 |
|
||
| 7 2 | 1 1 | 17 | | 0.694857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.073038 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.073038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.196715
|
||
|
||
Printed all double excitations greater than 0.036101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.8601 %
|
||
|
||
Double Excitation Contribution : 31.1399 %
|
||
|
||
||T1||/||T2|| : 1.4870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.582703 |
|
||
| 7 2 | 2 1 | 18 | | 0.582710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.222845 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.135905 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.222843 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.135906 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.225826 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.225824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.165964
|
||
|
||
Printed all double excitations greater than 0.111606
|
||
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= 0.605164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023189 0.630992
|
||
2 0.052027 1.415718
|
||
3 0.609777 16.592886
|
||
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= 0.609777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.021829 0.593996
|
||
2 0.050801 1.382365
|
||
3 0.609462 16.584303
|
||
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= 0.609462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.021920 0.596483
|
||
2 0.050884 1.384625
|
||
3 0.609482 16.584852
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.513033922849999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8604 %
|
||
|
||
Double Excitation Contribution : 2.1396 %
|
||
|
||
||T1||/||T2|| : 6.7629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.698223 |
|
||
| 7 2 | 1 1 | 17 | | 0.698223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.006623 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.006623 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010527 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | -0.007252 |
|
||
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | -0.006206 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010891 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008131 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006159 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010891 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011415 |
|
||
| 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | -0.006316 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.008840 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006269 |
|
||
| 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.006173 |
|
||
| 1 3 5 2 | 12 12 1 1 | 100 28 | 3205 | -0.005885 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010891 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011415 |
|
||
| 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | 0.006316 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008131 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006159 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008840 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006269 |
|
||
| 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.006173 |
|
||
| 6 2 2 3 | 3 5 1 1 | 59 36 | 4084 | 0.005885 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010527 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | 0.007252 |
|
||
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | 0.006206 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010891 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013425 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021091 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 7552 | 0.005979 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | 0.007416 |
|
||
| 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | 0.006299 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.013235 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021091 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013235 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.006915 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007847 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.006917 |
|
||
| 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | -0.005979 |
|
||
| 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.006309 |
|
||
| 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.006312 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021829 |
|
||
| 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | 0.006312 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.021829 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009395 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | 0.010607 |
|
||
| 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.010607 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.009395 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007611 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013425 |
|
||
| 7 2 1 1 | 6 2 1 2 | 6 17 | 14267 | 0.005979 |
|
||
| 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | 0.005979 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | -0.007416 |
|
||
| 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | -0.006299 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021091 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013235 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021091 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.013235 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007847 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.006917 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.006915 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.021829 |
|
||
| 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.006309 |
|
||
| 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.006312 |
|
||
| 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | -0.006312 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021829 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.009395 |
|
||
| 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.010607 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009395 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | -0.010607 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007611 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010527 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007252 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010891 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.015575 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008327 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013114 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008437 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | -0.006652 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007355 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006836 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009794 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010891 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.022970 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.006433 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011415 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.007086 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006401 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.009141 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.006860 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006206 |
|
||
| 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.006316 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.017278 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012405 |
|
||
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006939 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010527 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007252 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010891 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.017278 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008437 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012405 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008327 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009794 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010891 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.022970 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006433 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011415 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.007086 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006401 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.006860 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006206 |
|
||
| 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.006316 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.015575 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013114 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006836 |
|
||
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006939 |
|
||
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | 0.006652 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.009141 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.197849
|
||
|
||
Printed all double excitations greater than 0.005851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7677 %
|
||
|
||
Double Excitation Contribution : 3.2323 %
|
||
|
||
||T1||/||T2|| : 5.4716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.694811 |
|
||
| 7 2 | 1 1 | 17 | | 0.694811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.073426 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.073426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.196741
|
||
|
||
Printed all double excitations greater than 0.035957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.7736 %
|
||
|
||
Double Excitation Contribution : 31.2264 %
|
||
|
||
||T1||/||T2|| : 1.4841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.582151 |
|
||
| 7 2 | 2 1 | 18 | | 0.582153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.226244 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.135182 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.226243 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.135183 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.225737 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.225737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.165860
|
||
|
||
Printed all double excitations greater than 0.111761
|
||
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= 0.050884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107792 2.933183
|
||
2 0.129846 3.533286
|
||
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= 0.129846
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100920 2.746166
|
||
2 0.123408 3.358105
|
||
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= 0.123408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101516 2.762389
|
||
2 0.123966 3.373284
|
||
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= 0.123966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101466 2.761040
|
||
2 0.123919 3.372018
|
||
|
||
Converged root to diff. 0.000047 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.998596634796215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6319 %
|
||
|
||
Double Excitation Contribution : 2.3681 %
|
||
|
||
||T1||/||T2|| : 6.4209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.696324 |
|
||
| 7 2 | 1 1 | 17 | | 0.696324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.007974 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008494 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.007974 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008494 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.007635 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.007635 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010848 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | -0.007402 |
|
||
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | -0.006386 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.022504 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009452 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010195 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010426 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009709 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006748 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.016464 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012655 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.009809 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010426 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011757 |
|
||
| 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | -0.006457 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011201 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006974 |
|
||
| 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.006523 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.022504 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009452 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010195 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010426 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011757 |
|
||
| 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | 0.006457 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009709 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006748 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011201 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006974 |
|
||
| 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.006523 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010848 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | 0.007402 |
|
||
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | 0.006386 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.016464 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012655 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.009809 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010426 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.014014 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021726 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | 0.007678 |
|
||
| 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | 0.006377 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.013535 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021726 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013535 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.007129 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007389 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.006351 |
|
||
| 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.009105 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.006498 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.006498 |
|
||
| 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.006261 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022410 |
|
||
| 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | 0.006261 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022410 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009571 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | 0.010883 |
|
||
| 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.010883 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.009571 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007817 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.014014 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | -0.007678 |
|
||
| 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | -0.006377 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021726 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013535 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021726 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.013535 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007389 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.006351 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.007129 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022410 |
|
||
| 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.009105 |
|
||
| 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.006261 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.006498 |
|
||
| 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | -0.006261 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.006498 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022410 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.009571 |
|
||
| 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.010883 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009571 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | -0.010883 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007817 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010848 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007402 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010426 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008414 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014928 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008640 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | -0.006663 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.008046 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006868 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.007020 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010426 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015481 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011757 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.007070 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006577 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.009463 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006386 |
|
||
| 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.006457 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.009030 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013436 |
|
||
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.007391 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010848 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007402 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010426 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.009030 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008640 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013436 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008414 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.007020 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010426 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015481 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011757 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.007070 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006577 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006386 |
|
||
| 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.006457 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014928 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006868 |
|
||
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.007391 |
|
||
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | 0.006663 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.009463 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.008046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197618
|
||
|
||
Printed all double excitations greater than 0.006155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3008 %
|
||
|
||
Double Excitation Contribution : 3.6992 %
|
||
|
||
||T1||/||T2|| : 5.1023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.692186 |
|
||
| 7 2 | 1 1 | 17 | | 0.692186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.073486 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.073486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196266
|
||
|
||
Printed all double excitations greater than 0.038466
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.101466
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103497 2.816307
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103319 2.811464
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103335 2.811879
|
||
|
||
Converged root to diff. -0.000015 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.019181356508980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6157 %
|
||
|
||
Double Excitation Contribution : 2.3843 %
|
||
|
||
||T1||/||T2|| : 6.3985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.696230 |
|
||
| 7 2 | 1 1 | 17 | | 0.696230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.008087 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008556 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.008087 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008556 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.007660 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.007660 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010852 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | -0.007404 |
|
||
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | -0.006390 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.023013 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009702 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010402 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010416 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009747 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006761 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.016859 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012877 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.009990 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010416 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011761 |
|
||
| 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | -0.006460 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011262 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006990 |
|
||
| 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.006531 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.023013 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009702 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010402 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010416 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011761 |
|
||
| 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | 0.006460 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009747 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006761 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011262 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006990 |
|
||
| 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.006531 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010852 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | 0.007404 |
|
||
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | 0.006390 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.016859 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012877 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.009990 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010416 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.014025 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021734 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | 0.007682 |
|
||
| 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | 0.006378 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.013540 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021734 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013540 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.007132 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007369 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.006329 |
|
||
| 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.009182 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.006529 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.006529 |
|
||
| 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.006257 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022416 |
|
||
| 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | 0.006257 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022416 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009574 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | 0.010888 |
|
||
| 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.010888 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.009574 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007818 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.014025 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | -0.007682 |
|
||
| 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | -0.006378 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021734 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013540 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021734 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.013540 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007369 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.006329 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.007132 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022416 |
|
||
| 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.009182 |
|
||
| 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.006257 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.006529 |
|
||
| 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | -0.006257 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.006529 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022416 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.009574 |
|
||
| 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.010888 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009574 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | -0.010888 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007818 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010852 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007404 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010416 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008412 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014970 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008640 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | -0.006660 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.008061 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006865 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.006941 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010416 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015284 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011761 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.007065 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006576 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.009468 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006390 |
|
||
| 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.006460 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.009259 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013455 |
|
||
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.007399 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010852 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007404 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010416 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.009259 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008640 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013455 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008412 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.006941 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010416 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015284 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011761 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.007065 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006576 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006390 |
|
||
| 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.006460 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014970 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006865 |
|
||
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.007399 |
|
||
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | 0.006660 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.009468 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.008061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197601
|
||
|
||
Printed all double excitations greater than 0.006176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
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= 0.673193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0071335277 0.1941131639
|
||
2 0.0398943569 1.0855806729
|
||
3 0.5902523325 16.0615830008
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.115382492796485
|
||
@@ 8 2 -109.082621663647146
|
||
@@ 8 3 -108.532263688017110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.1941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1239 % / 0.4970 %
|
||
|
||
||T1||/||T2|| : 12.6517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.701796 |
|
||
| 7 2 | 1 1 | 17 | | 0.701796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.005147 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.004503 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.005147 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.004503 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004555 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004555 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005070 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003507 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006329 |
|
||
| 1 3 5 2 | 25 12 1 1 | 113 28 | (-) 3218 | -0.003245 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005070 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003507 |
|
||
| 5 2 1 3 | 14 5 2 1 | 42 36 | (-) 4067 | -0.003245 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008164 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006329 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003861 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003683 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006990 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011330 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003415 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003778 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006864 |
|
||
| 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003406 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006557 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003352 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003714 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003360 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003745 |
|
||
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003215 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.010349 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011568 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.004388 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003462 |
|
||
| 5 4 2 2 | 24 5 1 1 | 56 35 | (-) 9088 | 0.003191 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003911 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005527 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003418 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011404 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004785 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005466 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.004014 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006990 |
|
||
| 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003406 |
|
||
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003215 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003778 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006557 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003352 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011330 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006864 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003745 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003714 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003360 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003415 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011404 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.004388 |
|
||
| 7 1 1 2 | 16 13 2 1 | 32 43 | (-) 16451 | -0.003191 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003418 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003911 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003462 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005527 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004785 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005466 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.010349 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011568 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.004014 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005670 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005472 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003767 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.003560 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003704 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006818 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004275 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003994 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003557 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004221 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003276 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005797 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.009074 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006017 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003723 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003400 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004862 |
|
||
| 6 1 3 1 | 6 7 1 2 | 38 34 | (-) 21542 | 0.003264 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012174 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003686 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005670 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005472 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003767 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003683 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005797 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012174 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.003560 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004275 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003686 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004221 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003276 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.009074 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006017 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003723 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003400 |
|
||
| 6 2 3 2 | 6 12 1 1 | 38 66 | (-) 23334 | -0.003264 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008164 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003704 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003861 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006818 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003557 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004862 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199378
|
||
|
||
|
||
Printed all double excitations greater than 0.003152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1374 % / 0.8999 %
|
||
|
||
||T1||/||T2|| : 9.7675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.701554 |
|
||
| 7 2 | 1 1 | 17 | | 0.701554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.038470 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.038470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8594 % / 92.7277 %
|
||
|
||
||T1||/||T2|| : 0.2618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | -0.147133 |
|
||
| 7 2 | 2 1 | 18 | | -0.147133 |
|
||
| 8 1 | 1 2 | 9 | | -0.128372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.656165 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.656165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.050647
|
||
|
||
|
||
Printed all double excitations greater than 0.193481
|
||
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= 0.590252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.022733 0.618609
|
||
2 0.054928 1.494678
|
||
3 0.597064 16.246929
|
||
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= 0.597064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.021616 0.588213
|
||
2 0.053842 1.465110
|
||
3 0.596532 16.232452
|
||
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= 0.596532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.021699 0.590464
|
||
2 0.053923 1.467317
|
||
3 0.596572 16.233552
|
||
|
||
Converged root to diff. -0.000040 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.525943944828427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1179 % / 0.4950 %
|
||
|
||
||T1||/||T2|| : 12.7338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.701563 |
|
||
| 7 2 | 1 1 | 17 | | 0.701563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.005659 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.004798 |
|
||
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003158 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.005659 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.004798 |
|
||
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003158 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004673 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003220 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004673 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003220 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005194 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003547 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007665 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003551 |
|
||
| 1 3 5 2 | 25 12 1 1 | 113 28 | (-) 3218 | -0.003257 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005194 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003547 |
|
||
| 5 2 1 3 | 14 5 2 1 | 42 36 | (-) 4067 | -0.003257 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007586 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007665 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003658 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003515 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003551 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007047 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011378 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003494 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003799 |
|
||
| 6 3 1 1 | 8 7 2 2 | 24 22 | (-) 7977 | 0.003143 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006889 |
|
||
| 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003436 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006590 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003370 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003744 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003377 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003703 |
|
||
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003233 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.009559 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011775 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.004551 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003483 |
|
||
| 5 4 2 2 | 24 5 1 1 | 56 35 | (-) 9088 | 0.003187 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003659 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005547 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003437 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011444 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004797 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005488 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.004049 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007047 |
|
||
| 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003436 |
|
||
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003233 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003799 |
|
||
| 7 2 1 1 | 8 7 2 2 | 24 22 | (-) 14700 | 0.003143 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006590 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003370 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011378 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006889 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003703 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003744 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003377 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003494 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011444 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.004551 |
|
||
| 7 1 1 2 | 16 13 2 1 | 32 43 | (-) 16451 | -0.003187 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003437 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003659 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003483 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005547 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004797 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005488 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.009559 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011775 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.004049 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005702 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005505 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (+) 21457 | 0.003147 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003783 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006904 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004268 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.004040 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003559 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004040 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005766 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.008274 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006048 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003718 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003415 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004893 |
|
||
| 6 1 3 1 | 6 7 1 2 | 38 34 | (-) 21542 | 0.003278 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010781 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003751 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005702 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005505 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (+) 23249 | -0.003147 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003783 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003515 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005766 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010781 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004268 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003751 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004040 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.008274 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006048 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003718 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003415 |
|
||
| 6 2 3 2 | 6 12 1 1 | 38 66 | (-) 23334 | -0.003278 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007586 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003658 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006904 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003559 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004893 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.004040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199386
|
||
|
||
|
||
Printed all double excitations greater than 0.003132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1315 % / 0.9038 %
|
||
|
||
||T1||/||T2|| : 9.7769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.701338 |
|
||
| 7 2 | 1 1 | 17 | | 0.701338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.038351 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.038351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198962
|
||
|
||
|
||
Printed all double excitations greater than 0.020350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8602 % / 92.4630 %
|
||
|
||
||T1||/||T2|| : 0.2675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | -0.150486 |
|
||
| 7 2 | 2 1 | 18 | | -0.150486 |
|
||
| 8 1 | 1 2 | 9 | | -0.130439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.654546 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.654546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.051679
|
||
|
||
|
||
Printed all double excitations greater than 0.193208
|
||
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= 0.053923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.069627 1.894641
|
||
2 0.101964 2.774578
|
||
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= 0.101964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067213 1.828966
|
||
2 0.099469 2.706680
|
||
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= 0.099469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067347 1.832593
|
||
2 0.099599 2.710215
|
||
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= 0.099599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067340 1.832414
|
||
2 0.099592 2.710031
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.022924196796751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 0.5205 %
|
||
|
||
||T1||/||T2|| : 12.6523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.700456 |
|
||
| 7 2 | 1 1 | 17 | | 0.700456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.003346 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003346 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.007435 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005792 |
|
||
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004107 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.007435 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005792 |
|
||
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004107 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005103 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003485 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005103 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003485 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005517 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003649 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011645 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005290 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005436 |
|
||
| 1 3 5 2 | 25 12 1 1 | 113 28 | (-) 3218 | -0.003232 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005517 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003649 |
|
||
| 5 2 1 3 | 14 5 2 1 | 42 36 | (-) 4067 | -0.003232 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005560 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011645 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005290 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005436 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007207 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011426 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003706 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003853 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006946 |
|
||
| 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003498 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006665 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003421 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003826 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003405 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003516 |
|
||
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003288 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006726 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012245 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005078 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003386 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003537 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005575 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003179 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003482 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011464 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004812 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005540 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.004141 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007207 |
|
||
| 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003498 |
|
||
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003288 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003853 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006665 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003421 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011426 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006946 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003516 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003826 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003405 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003706 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011464 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005078 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003386 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003482 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003537 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005575 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003179 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004812 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005540 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006726 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012245 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.004141 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005768 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005570 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (+) 21457 | 0.003178 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003822 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007026 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004178 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.004113 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003525 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003272 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005696 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005471 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006102 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003660 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003409 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004975 |
|
||
| 7 1 2 1 | 13 17 1 2 | 29 44 | (-) 22093 | 0.003152 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | (-) 21483 | -0.003180 |
|
||
| 6 1 3 1 | 6 7 1 2 | 38 34 | (-) 21542 | 0.003312 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006279 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003875 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005768 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005570 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (+) 23249 | -0.003178 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003822 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005696 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006279 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004178 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003875 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003272 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005471 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006102 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003660 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003409 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | (-) 23275 | 0.003180 |
|
||
| 6 2 3 2 | 6 12 1 1 | 38 66 | (-) 23334 | -0.003312 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005560 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007026 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003525 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004975 |
|
||
| 7 3 2 3 | 13 7 1 1 | 29 76 | (-) 23885 | 0.003152 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.004113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199378
|
||
|
||
|
||
Printed all double excitations greater than 0.003152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1146 % / 0.9349 %
|
||
|
||
||T1||/||T2|| : 9.7102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.700338 |
|
||
| 7 2 | 1 1 | 17 | | 0.700338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.037135 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.037135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020489
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.067340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068974 1.876873
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.068974
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068895 1.874740
|
||
|
||
Converged root to diff. 0.000078 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.053620606012345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0998 % / 0.5220 %
|
||
|
||
||T1||/||T2|| : 12.6422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.700406 |
|
||
| 7 2 | 1 1 | 17 | | 0.700406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.003356 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003356 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.007496 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005829 |
|
||
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004141 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.007496 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005829 |
|
||
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004141 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005117 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003495 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005117 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003495 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003219 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005522 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003650 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011767 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005367 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005499 |
|
||
| 1 3 5 2 | 25 12 1 1 | 113 28 | (-) 3218 | -0.003227 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003219 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005522 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003650 |
|
||
| 5 2 1 3 | 14 5 2 1 | 42 36 | (-) 4067 | -0.003227 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005489 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011767 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005367 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005499 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007212 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011423 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003710 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003854 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006947 |
|
||
| 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003498 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006666 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003422 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003828 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003405 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003510 |
|
||
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003291 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006624 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012244 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005096 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003394 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003539 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005575 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003183 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003483 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011460 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004812 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005541 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.004144 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007212 |
|
||
| 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003498 |
|
||
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003291 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003854 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006666 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003422 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011423 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006947 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003510 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003828 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003405 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003710 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011460 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005096 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003394 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003483 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003539 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005575 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003183 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004812 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005541 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006624 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012244 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.004144 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005769 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005571 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (+) 21457 | 0.003179 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003823 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007023 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004172 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.004111 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003522 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003237 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005694 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005376 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006102 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003656 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003405 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004978 |
|
||
| 7 1 2 1 | 13 17 1 2 | 29 44 | (-) 22093 | 0.003154 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | (-) 21483 | -0.003182 |
|
||
| 6 1 3 1 | 6 7 1 2 | 38 34 | (-) 21542 | 0.003313 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006116 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003876 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005769 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005571 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (+) 23249 | -0.003179 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003823 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005694 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006116 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004172 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003876 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003237 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005376 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006102 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003656 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003405 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | (-) 23275 | 0.003182 |
|
||
| 6 2 3 2 | 6 12 1 1 | 38 66 | (-) 23334 | -0.003313 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005489 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007023 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003522 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004978 |
|
||
| 7 3 2 3 | 13 7 1 1 | 29 76 | (-) 23885 | 0.003154 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.004111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199377
|
||
|
||
|
||
Printed all double excitations greater than 0.003154
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.4858660686
|
||
Total MP2 energy: -109.2349648929
|
||
Total CC2 energy: -109.3195307051
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5419320 | 14.74672 | 118940.321 | 81.36 |
|
||
| ^1Ag | 2 | 0.5510522 | 14.99489 | 120941.979 | 84.82 |
|
||
| ^1Ag | 3 | 0.5878252 | 15.99554 | 129012.721 | 57.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5014549 | 13.64528 | 110056.622 | 93.73 |
|
||
| ^3Ag | 2 | 0.5401475 | 14.69816 | 118548.672 | 95.99 |
|
||
| ^3Ag | 3 | 0.6094729 | 16.58460 | 133763.832 | 86.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4455076 | 12.12288 | 97777.618 | 70.00 |
|
||
| ^1B3u | 2 | 0.5881885 | 16.00542 | 129092.445 | 93.20 |
|
||
| ^1B3u | 3 | 0.6341246 | 17.25541 | 139174.254 | 87.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4082630 | 11.10940 | 89603.363 | 92.45 |
|
||
| ^3B3u | 2 | 0.5726697 | 15.58314 | 125686.478 | 97.77 |
|
||
| ^3B3u | 3 | 0.6182718 | 16.82403 | 135694.973 | 93.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4455076 | 12.12288 | 97777.619 | 70.00 |
|
||
| ^1B2u | 2 | 0.5881885 | 16.00542 | 129092.453 | 93.20 |
|
||
| ^1B2u | 3 | 0.6341243 | 17.25540 | 139174.190 | 87.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4082613 | 11.10935 | 89602.989 | 92.45 |
|
||
| ^3B2u | 2 | 0.5726697 | 15.58313 | 125686.467 | 97.77 |
|
||
| ^3B2u | 3 | 0.6182726 | 16.82405 | 135695.149 | 93.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6067494 | 16.51049 | 133166.097 | 50.90 |
|
||
| ^1B1g | 2 | 0.6154657 | 16.74767 | 135079.098 | 51.65 |
|
||
| ^1B1g | 3 | 0.7419812 | 20.19034 | 162846.048 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6141151 | 16.71092 | 134782.680 | 82.74 |
|
||
| ^3B1g | 2 | 0.6144930 | 16.72121 | 134865.632 | 80.10 |
|
||
| ^3B1g | 3 | 0.7425114 | 20.20476 | 162962.420 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3168541 | 8.62204 | 69541.442 | 96.20 |
|
||
| ^1B1u | 2 | 0.3486065 | 9.48606 | 76510.272 | 94.66 |
|
||
| ^1B1u | 3 | 0.4095991 | 11.14576 | 89896.620 | 92.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1861076 | 5.06425 | 40845.899 | 99.14 |
|
||
| ^3B1u | 2 | 0.2385762 | 6.49199 | 52361.420 | 99.09 |
|
||
| ^3B1u | 3 | 0.3171457 | 8.62997 | 69605.434 | 98.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2697404 | 7.34001 | 59201.168 | 92.93 |
|
||
| ^1B2g | 2 | 0.4026710 | 10.95724 | 88376.067 | 96.54 |
|
||
| ^1B2g | 3 | 0.6086033 | 16.56094 | 133572.975 | 77.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2358676 | 6.41828 | 51766.954 | 98.05 |
|
||
| ^3B2g | 2 | 0.3614959 | 9.83680 | 79339.171 | 98.99 |
|
||
| ^3B2g | 3 | 0.6034362 | 16.42033 | 132438.938 | 94.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2697404 | 7.34001 | 59201.168 | 92.93 |
|
||
| ^1B3g | 2 | 0.4026710 | 10.95724 | 88376.067 | 96.54 |
|
||
| ^1B3g | 3 | 0.6086033 | 16.56094 | 133572.975 | 77.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2358676 | 6.41828 | 51766.954 | 98.05 |
|
||
| ^3B3g | 2 | 0.3614959 | 9.83680 | 79339.171 | 98.99 |
|
||
| ^3B3g | 3 | 0.6034362 | 16.42033 | 132438.938 | 94.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2835916 | 7.71692 | 62241.166 | 96.85 |
|
||
| ^1Au | 2 | 0.3168544 | 8.62205 | 69541.503 | 96.20 |
|
||
| ^1Au | 3 | 0.7545783 | 20.53312 | 165610.797 | 89.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2385740 | 6.49193 | 52360.936 | 99.09 |
|
||
| ^3Au | 2 | 0.2799970 | 7.61911 | 61452.241 | 98.82 |
|
||
| ^3Au | 3 | 0.7534083 | 20.50128 | 165354.008 | 97.11 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7775987225
|
||
2 ^1Ag -108.7684784979
|
||
3 ^1Ag -108.7317054905
|
||
1 ^3Ag -108.8180758325
|
||
2 ^3Ag -108.7793832065
|
||
3 ^3Ag -108.7100578381
|
||
1 ^1B3u -108.8740230947
|
||
2 ^1B3u -108.7313422395
|
||
3 ^1B3u -108.6854061395
|
||
1 ^3B3u -108.9112677392
|
||
2 ^3B3u -108.7468609707
|
||
3 ^3B3u -108.7012589114
|
||
1 ^1B2u -108.8740230869
|
||
2 ^1B2u -108.7313422071
|
||
3 ^1B2u -108.6854064299
|
||
1 ^3B2u -108.9112694427
|
||
2 ^3B2u -108.7468610198
|
||
3 ^3B2u -108.7012581066
|
||
1 ^1B1g -108.7127813158
|
||
2 ^1B1g -108.7040650454
|
||
3 ^1B1g -108.5775495079
|
||
1 ^3B1g -108.7054156247
|
||
2 ^3B1g -108.7050376640
|
||
3 ^3B1g -108.5770192813
|
||
1 ^1B1u -109.0026765798
|
||
2 ^1B1u -108.9709242545
|
||
3 ^1B1u -108.9099315624
|
||
1 ^3B1u -109.1334230929
|
||
2 ^3B1u -109.0809545212
|
||
3 ^3B1u -109.0023850104
|
||
1 ^1B2g -109.0497903355
|
||
2 ^1B2g -108.9168597138
|
||
3 ^1B2g -108.7109274429
|
||
1 ^3B2g -109.0836631077
|
||
2 ^3B2g -108.9580348419
|
||
3 ^3B2g -108.7160944992
|
||
1 ^1B3g -109.0497903355
|
||
2 ^1B3g -108.9168597138
|
||
3 ^1B3g -108.7109274429
|
||
1 ^3B3g -109.0836631077
|
||
2 ^3B3g -108.9580348419
|
||
3 ^3B3g -108.7160944992
|
||
1 ^1Au -109.0359390846
|
||
2 ^1Au -109.0026763009
|
||
3 ^1Au -108.5649523862
|
||
1 ^3Au -109.0809567247
|
||
2 ^3Au -109.0395336903
|
||
3 ^3Au -108.5661224038
|
||
|
||
|
||
Total SCF energy: -108.4858660686
|
||
Total RSTAR energy: -109.3195307051
|
||
Total CCSD energy: -109.0425043416
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1954210 | 5.31768 | 42889.954 | 1.15 |
|
||
| ^1Ag | 2 | 0.2629968 | 7.15651 | 57721.116 | 0.04 |
|
||
| ^1Ag | 3 | 0.3216192 | 8.75170 | 70587.249 | 6.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3409865 | 9.27872 | 74837.892 | 3.44 |
|
||
| ^3Ag | 2 | 0.3899522 | 10.61114 | 85584.614 | 5.56 |
|
||
| ^3Ag | 3 | 0.4992858 | 13.58626 | 109580.575 | 95.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3100924 | 8.43804 | 68057.415 | 10.50 |
|
||
| ^1B3u | 2 | 0.3418500 | 9.30221 | 75027.394 | 0.03 |
|
||
| ^1B3u | 3 | 0.3961568 | 10.77997 | 86946.364 | 3.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2608924 | 7.09924 | 57259.268 | 2.00 |
|
||
| ^3B3u | 2 | 0.3275292 | 8.91252 | 71884.356 | 28.54 |
|
||
| ^3B3u | 3 | 0.3329226 | 9.05928 | 73068.056 | 0.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3100925 | 8.43805 | 68057.445 | 10.50 |
|
||
| ^1B2u | 2 | 0.3418500 | 9.30221 | 75027.399 | 0.03 |
|
||
| ^1B2u | 3 | 0.3961567 | 10.77997 | 86946.338 | 3.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2608924 | 7.09924 | 57259.268 | 2.00 |
|
||
| ^3B2u | 2 | 0.3275292 | 8.91252 | 71884.348 | 28.54 |
|
||
| ^3B2u | 3 | 0.3564740 | 9.70015 | 78237.005 | 5.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2629966 | 7.15650 | 57721.077 | 0.03 |
|
||
| ^1B1g | 2 | 0.3216197 | 8.75172 | 70587.354 | 3.38 |
|
||
| ^1B1g | 3 | 0.3403343 | 9.26097 | 74694.744 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1973265 | 5.36953 | 43308.154 | 0.22 |
|
||
| ^3B1g | 2 | 0.2590312 | 7.04860 | 56850.784 | 0.76 |
|
||
| ^3B1g | 3 | 0.3519408 | 9.57680 | 77242.073 | 7.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1733526 | 4.71716 | 38046.497 | 93.85 |
|
||
| ^1B1u | 2 | 0.2396577 | 6.52142 | 52598.795 | 94.35 |
|
||
| ^1B1u | 3 | 0.5217875 | 14.19856 | 114519.113 | 91.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | -0.0087255 | -0.23743 | -1915.023 | 99.44 |
|
||
| ^3B1u | 2 | 0.0828896 | 2.25554 | 18192.157 | 99.26 |
|
||
| ^3B1u | 3 | 0.2061870 | 5.61063 | 45252.810 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1674544 | 4.55667 | 36751.993 | 94.42 |
|
||
| ^1B2g | 2 | 0.2643383 | 7.19301 | 58015.557 | 95.49 |
|
||
| ^1B2g | 3 | 0.5215641 | 14.19248 | 114470.079 | 55.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1199006 | 3.26266 | 26315.135 | 98.88 |
|
||
| ^3B2g | 2 | 0.2164724 | 5.89051 | 47510.200 | 99.00 |
|
||
| ^3B2g | 3 | 0.5385338 | 14.65425 | 118194.505 | 90.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1674544 | 4.55667 | 36751.993 | 94.42 |
|
||
| ^1B3g | 2 | 0.2643383 | 7.19301 | 58015.557 | 95.49 |
|
||
| ^1B3g | 3 | 0.5215641 | 14.19248 | 114470.079 | 55.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1199006 | 3.26266 | 26315.135 | 98.88 |
|
||
| ^3B3g | 2 | 0.2164724 | 5.89051 | 47510.200 | 99.00 |
|
||
| ^3B3g | 3 | 0.5385338 | 14.65425 | 118194.505 | 90.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1495179 | 4.06859 | 32815.394 | 95.78 |
|
||
| ^1Au | 2 | 0.1733531 | 4.71718 | 38046.603 | 93.85 |
|
||
| ^1Au | 3 | 0.6693946 | 18.21515 | 146915.127 | 76.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0828898 | 2.25555 | 18192.217 | 99.26 |
|
||
| ^3Au | 2 | 0.1255301 | 3.41585 | 27550.679 | 98.80 |
|
||
| ^3Au | 3 | 0.6731932 | 18.31852 | 147748.824 | 90.28 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8470833298
|
||
2 ^1Ag -108.7795075844
|
||
3 ^1Ag -108.7208851668
|
||
1 ^3Ag -108.7015178141
|
||
2 ^3Ag -108.6525521431
|
||
3 ^3Ag -108.5432184987
|
||
1 ^1B3u -108.7324119400
|
||
2 ^1B3u -108.7006543788
|
||
3 ^1B3u -108.6463475537
|
||
1 ^3B3u -108.7816119162
|
||
2 ^3B3u -108.7149751145
|
||
3 ^3B3u -108.7095817808
|
||
1 ^1B2u -108.7324118015
|
||
2 ^1B2u -108.7006543536
|
||
3 ^1B2u -108.6463476727
|
||
1 ^3B2u -108.7816119167
|
||
2 ^3B2u -108.7149751487
|
||
3 ^3B2u -108.6860303121
|
||
1 ^1B1g -108.7795077608
|
||
2 ^1B1g -108.7208846898
|
||
3 ^1B1g -108.7021700431
|
||
1 ^3B1g -108.8451778705
|
||
2 ^3B1g -108.7834731058
|
||
3 ^3B1g -108.6905635569
|
||
1 ^1B1u -108.8691517467
|
||
2 ^1B1u -108.8028465964
|
||
3 ^1B1u -108.5207168640
|
||
1 ^3B1u -109.0512298303
|
||
2 ^3B1u -108.9596147765
|
||
3 ^3B1u -108.8363173677
|
||
1 ^1B2g -108.8750499407
|
||
2 ^1B2g -108.7781660138
|
||
3 ^1B2g -108.5209402825
|
||
1 ^3B2g -108.9226037636
|
||
2 ^3B2g -108.8260319411
|
||
3 ^3B2g -108.5039705488
|
||
1 ^1B3g -108.8750499407
|
||
2 ^1B3g -108.7781660138
|
||
3 ^1B3g -108.5209402825
|
||
1 ^3B3g -108.9226037636
|
||
2 ^3B3g -108.8260319411
|
||
3 ^3B3g -108.5039705488
|
||
1 ^1Au -108.8929864046
|
||
2 ^1Au -108.8691512617
|
||
3 ^1Au -108.3731097644
|
||
1 ^3Au -108.9596145007
|
||
2 ^3Au -108.9169742123
|
||
3 ^3Au -108.3693111617
|
||
|
||
|
||
Total SCF energy: -108.4858660686
|
||
Total RSTAR energy: -109.0425043416
|
||
Total CC3 energy: -109.1225160205
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1427396 | 3.88414 | 31327.724 | 0.88 |
|
||
| ^1Ag | 2 | 0.2194147 | 5.97058 | 48155.949 | 0.04 |
|
||
| ^1Ag | 3 | 0.2648382 | 7.20661 | 58125.265 | 2.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.1481829 | 4.03226 | 32522.377 | 0.25 |
|
||
| ^3Ag | 2 | 0.2586131 | 7.03722 | 56759.012 | 2.57 |
|
||
| ^3Ag | 3 | 0.3087536 | 8.40161 | 67763.585 | 1.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2403300 | 6.53971 | 52746.327 | 5.22 |
|
||
| ^1B3u | 2 | 0.2790398 | 7.59306 | 61242.157 | 0.03 |
|
||
| ^1B3u | 3 | 0.3241359 | 8.82019 | 71139.600 | 0.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1874965 | 5.10204 | 41150.720 | 1.83 |
|
||
| ^3B3u | 2 | 0.2557742 | 6.95997 | 56135.952 | 9.65 |
|
||
| ^3B3u | 3 | 0.2721516 | 7.40562 | 59730.381 | 0.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2403300 | 6.53971 | 52746.327 | 5.22 |
|
||
| ^1B2u | 2 | 0.2790398 | 7.59306 | 61242.157 | 0.03 |
|
||
| ^1B2u | 3 | 0.3241359 | 8.82019 | 71139.600 | 0.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1874965 | 5.10204 | 41150.719 | 1.83 |
|
||
| ^3B2u | 2 | 0.2557692 | 6.95983 | 56134.844 | 9.65 |
|
||
| ^3B2u | 3 | 0.2721495 | 7.40557 | 59729.918 | 0.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2194146 | 5.97057 | 48155.930 | 0.03 |
|
||
| ^1B1g | 2 | 0.2648317 | 7.20644 | 58123.845 | 1.25 |
|
||
| ^1B1g | 3 | 0.2808396 | 7.64203 | 61637.168 | 0.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1481809 | 4.03221 | 32521.953 | 0.25 |
|
||
| ^3B1g | 2 | 0.1996309 | 5.43223 | 43813.913 | 0.73 |
|
||
| ^3B1g | 3 | 0.3004387 | 8.17535 | 65938.664 | 2.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1201638 | 3.26982 | 26372.912 | 96.52 |
|
||
| ^1B1u | 2 | 0.1239206 | 3.37205 | 27197.424 | 96.30 |
|
||
| ^1B1u | 3 | 0.3343397 | 9.09785 | 73379.076 | 92.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0117174 | 0.31885 | 2571.667 | 99.35 |
|
||
| ^3B1u | 2 | 0.0689029 | 1.87494 | 15122.432 | 99.38 |
|
||
| ^3B1u | 3 | 0.1926783 | 5.24304 | 42288.009 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1388731 | 3.77893 | 30479.125 | 95.69 |
|
||
| ^1B2g | 2 | 0.2266985 | 6.16878 | 49754.567 | 96.27 |
|
||
| ^1B2g | 3 | 0.4603879 | 12.52779 | 101043.469 | 36.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1039996 | 2.82997 | 22825.283 | 98.99 |
|
||
| ^3B2g | 2 | 0.1934621 | 5.26437 | 42460.028 | 99.07 |
|
||
| ^3B2g | 3 | 0.4840505 | 13.17168 | 106236.794 | 22.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1388731 | 3.77893 | 30479.125 | 95.69 |
|
||
| ^1B3g | 2 | 0.2266985 | 6.16878 | 49754.567 | 96.27 |
|
||
| ^1B3g | 3 | 0.4603879 | 12.52779 | 101043.469 | 36.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1039996 | 2.82997 | 22825.283 | 98.99 |
|
||
| ^3B3g | 2 | 0.1934621 | 5.26437 | 42460.028 | 99.07 |
|
||
| ^3B3g | 3 | 0.4840505 | 13.17168 | 106236.794 | 22.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1033347 | 2.81188 | 22679.337 | 97.62 |
|
||
| ^1Au | 2 | 0.1239194 | 3.37202 | 27197.161 | 96.30 |
|
||
| ^1Au | 3 | 0.6094821 | 16.58485 | 133765.857 | 68.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0688954 | 1.87474 | 15120.796 | 99.38 |
|
||
| ^3Au | 2 | 0.0995918 | 2.71003 | 21857.879 | 98.95 |
|
||
| ^3Au | 3 | 0.5965721 | 16.23355 | 130932.435 | 6.68 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9797764070
|
||
2 ^1Ag -108.9031013692
|
||
3 ^1Ag -108.8576778251
|
||
1 ^3Ag -108.9743331671
|
||
2 ^3Ag -108.8639029305
|
||
3 ^3Ag -108.8137624074
|
||
1 ^1B3u -108.8821860690
|
||
2 ^1B3u -108.8434762171
|
||
3 ^1B3u -108.7983801505
|
||
1 ^3B3u -108.9350195440
|
||
2 ^3B3u -108.8667418034
|
||
3 ^3B3u -108.8503643795
|
||
1 ^1B2u -108.8821860690
|
||
2 ^1B2u -108.8434762171
|
||
3 ^1B2u -108.7983801505
|
||
1 ^3B2u -108.9350195455
|
||
2 ^3B2u -108.8667468501
|
||
3 ^3B2u -108.8503664862
|
||
1 ^1B1g -108.9031014561
|
||
2 ^1B1g -108.8576842923
|
||
3 ^1B1g -108.8416764179
|
||
1 ^3B1g -108.9743350961
|
||
2 ^3B1g -108.9228851413
|
||
3 ^3B1g -108.8220773563
|
||
1 ^1B1u -109.0023521890
|
||
2 ^1B1u -108.9985954374
|
||
3 ^1B1u -108.7881763486
|
||
1 ^3B1u -109.1107986455
|
||
2 ^3B1u -109.0536131503
|
||
3 ^3B1u -108.9298376727
|
||
1 ^1B2g -108.9836429067
|
||
2 ^1B2g -108.8958175326
|
||
3 ^1B2g -108.6621280976
|
||
1 ^3B2g -109.0185163768
|
||
2 ^3B2g -108.9290538954
|
||
3 ^3B2g -108.6384655647
|
||
1 ^1B3g -108.9836429067
|
||
2 ^1B3g -108.8958175326
|
||
3 ^1B3g -108.6621280976
|
||
1 ^3B3g -109.0185163768
|
||
2 ^3B3g -108.9290538954
|
||
3 ^3B3g -108.6384655647
|
||
1 ^1Au -109.0191813565
|
||
2 ^1Au -108.9985966348
|
||
3 ^1Au -108.5130339228
|
||
1 ^3Au -109.0536206060
|
||
2 ^3Au -109.0229241968
|
||
3 ^3Au -108.5259439448
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 66010.136 18860.205
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 19:10:58 2020
|
||
Host name : nazare116
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 18 hours 20 minutes 15 seconds
|
||
Total wall time used in DALTON: 5 hours 14 minutes 22 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 19:10:58 2020
|
||
Host name : nazare116
|