17372 lines
776 KiB
Plaintext
17372 lines
776 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 20:05:09 2020
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Host name : nazare063.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
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=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.000
|
||
|
||
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.00000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.058354 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.058354
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 10.640189 0.000000 1.000000 0.000000
|
||
IC 10.640189 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 47497.18 MHz ( 1.584335 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 40.500000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F s 9 + 10
|
||
6 F pz 15 - 16
|
||
7 F pz 21 - 22
|
||
8 F pz 27 - 28
|
||
9 F pz 33 - 34
|
||
10 F dxx 35 + 36
|
||
11 F dyy 41 + 42
|
||
12 F dzz 45 + 46
|
||
13 F dxx 47 + 48
|
||
14 F dyy 53 + 54
|
||
15 F dzz 57 + 58
|
||
16 F dxx 59 + 60
|
||
17 F dyy 65 + 66
|
||
18 F dzz 69 + 70
|
||
19 F fxxz 75 - 76
|
||
20 F fyyz 85 - 86
|
||
21 F fzzz 89 - 90
|
||
22 F fxxz 95 - 96
|
||
23 F fyyz 105 - 106
|
||
24 F fzzz 109 - 110
|
||
25 F g500 111 + 112
|
||
26 F g500 117 + 118
|
||
27 F g500 121 + 122
|
||
28 F g500 131 + 132
|
||
29 F g500 135 + 136
|
||
30 F g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 F px 11 + 12
|
||
32 F px 17 + 18
|
||
33 F px 23 + 24
|
||
34 F px 29 + 30
|
||
35 F dxz 39 - 40
|
||
36 F dxz 51 - 52
|
||
37 F dxz 63 - 64
|
||
38 F fxxx 71 + 72
|
||
39 F fxyy 77 + 78
|
||
40 F fxzz 81 + 82
|
||
41 F fxxx 91 + 92
|
||
42 F fxyy 97 + 98
|
||
43 F fxzz 101 + 102
|
||
44 F g500 115 - 116
|
||
45 F g500 125 - 126
|
||
46 F g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 F py 13 + 14
|
||
48 F py 19 + 20
|
||
49 F py 25 + 26
|
||
50 F py 31 + 32
|
||
51 F dyz 43 - 44
|
||
52 F dyz 55 - 56
|
||
53 F dyz 67 - 68
|
||
54 F fxxy 73 + 74
|
||
55 F fyyy 83 + 84
|
||
56 F fyzz 87 + 88
|
||
57 F fxxy 93 + 94
|
||
58 F fyyy 103 + 104
|
||
59 F fyzz 107 + 108
|
||
60 F g500 119 - 120
|
||
61 F g500 133 - 134
|
||
62 F g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 F dxy 37 + 38
|
||
64 F dxy 49 + 50
|
||
65 F dxy 61 + 62
|
||
66 F fxyz 79 - 80
|
||
67 F fxyz 99 - 100
|
||
68 F g500 113 + 114
|
||
69 F g500 123 + 124
|
||
70 F g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 F s 1 - 2
|
||
72 F s 3 - 4
|
||
73 F s 5 - 6
|
||
74 F s 7 - 8
|
||
75 F s 9 - 10
|
||
76 F pz 15 + 16
|
||
77 F pz 21 + 22
|
||
78 F pz 27 + 28
|
||
79 F pz 33 + 34
|
||
80 F dxx 35 - 36
|
||
81 F dyy 41 - 42
|
||
82 F dzz 45 - 46
|
||
83 F dxx 47 - 48
|
||
84 F dyy 53 - 54
|
||
85 F dzz 57 - 58
|
||
86 F dxx 59 - 60
|
||
87 F dyy 65 - 66
|
||
88 F dzz 69 - 70
|
||
89 F fxxz 75 + 76
|
||
90 F fyyz 85 + 86
|
||
91 F fzzz 89 + 90
|
||
92 F fxxz 95 + 96
|
||
93 F fyyz 105 + 106
|
||
94 F fzzz 109 + 110
|
||
95 F g500 111 - 112
|
||
96 F g500 117 - 118
|
||
97 F g500 121 - 122
|
||
98 F g500 131 - 132
|
||
99 F g500 135 - 136
|
||
100 F g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 F px 11 - 12
|
||
102 F px 17 - 18
|
||
103 F px 23 - 24
|
||
104 F px 29 - 30
|
||
105 F dxz 39 + 40
|
||
106 F dxz 51 + 52
|
||
107 F dxz 63 + 64
|
||
108 F fxxx 71 - 72
|
||
109 F fxyy 77 - 78
|
||
110 F fxzz 81 - 82
|
||
111 F fxxx 91 - 92
|
||
112 F fxyy 97 - 98
|
||
113 F fxzz 101 - 102
|
||
114 F g500 115 + 116
|
||
115 F g500 125 + 126
|
||
116 F g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 F py 13 - 14
|
||
118 F py 19 - 20
|
||
119 F py 25 - 26
|
||
120 F py 31 - 32
|
||
121 F dyz 43 + 44
|
||
122 F dyz 55 + 56
|
||
123 F dyz 67 + 68
|
||
124 F fxxy 73 - 74
|
||
125 F fyyy 83 - 84
|
||
126 F fyzz 87 - 88
|
||
127 F fxxy 93 - 94
|
||
128 F fyyy 103 - 104
|
||
129 F fyzz 107 - 108
|
||
130 F g500 119 + 120
|
||
131 F g500 133 + 134
|
||
132 F g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 F dxy 37 - 38
|
||
134 F dxy 49 - 50
|
||
135 F dxy 61 - 62
|
||
136 F fxyz 79 + 80
|
||
137 F fxyz 99 + 100
|
||
138 F g500 113 - 114
|
||
139 F g500 123 - 124
|
||
140 F g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.16 seconds
|
||
Total CPU time used in HERMIT: 2.35 seconds
|
||
Total wall time used in HERMIT: 0.60 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.398767 -2.018553 -0.749297
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.863517
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.863517
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.399299 -1.359688 -0.444796
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.596483
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.596483
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:10 2020
|
||
Host name : nazare063.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.25 seconds
|
||
WALL time used in FORMSUP is 0.19 seconds
|
||
@ 1 -198.279576827 3.68D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.992975
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.616263362 8.33D-01 -3.37D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.988445
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.637911625 1.96D-01 -2.16D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.994554
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.639767288 5.58D-02 -1.86D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.992478
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.639909809 7.14D-03 -1.43D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.992976
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.639912348 8.39D-04 -2.54D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.992924
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.639912391 9.65D-05 -4.31D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.992927
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.639912392 1.01D-05 -6.26D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.992927
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.639912392 9.89D-07 -6.14D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.639912392127 9.89D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.38751337 -2.08250576 -0.90256983 0.46218321 0.61916261
|
||
1.35816070 1.88947380 2.03738338 2.68910995 4.12234176
|
||
4.87796772 5.05907172 5.17114029 5.25303059 6.98705999
|
||
10.88579253 11.03917275 11.79873572 11.80163751 14.64812046
|
||
14.85499918 15.21160007 15.56278126
|
||
|
||
2 B3u -0.94582749 0.53825077 1.60271217 2.07504549 4.21188802
|
||
4.28035880 5.11963625 5.77825128 11.30076960 11.61228943
|
||
14.39148958 14.83637714 15.07739673 16.30501228 31.42141182
|
||
33.86264662
|
||
|
||
3 B2u -0.94582749 0.53825077 1.60271217 2.07504549 4.21188802
|
||
4.28035880 5.11963625 5.77825128 11.30076960 11.61228943
|
||
14.39148958 14.83637714 15.07739673 16.30501228 31.42141182
|
||
33.86264662
|
||
|
||
4 B1g 1.35816070 4.12234176 5.17114029 11.03917275 11.79873572
|
||
14.85499918 15.21160007 31.14157924
|
||
|
||
5 B1u -26.38670211 -1.36893234 0.38189004 0.72859069 0.98542369
|
||
1.85378547 1.94050676 2.48240241 4.08347739 4.63970882
|
||
5.34569015 5.44110596 5.65872185 6.92354689 8.51600383
|
||
11.51152618 11.98930005 12.68045514 13.92997941 15.09563263
|
||
15.11834538 15.50518163
|
||
|
||
6 B2g -0.55481448 0.68099458 2.17182796 2.58914443 4.75472909
|
||
5.17815878 5.61396771 7.15268116 12.54512127 13.91712479
|
||
14.37693016 15.28871375 15.86295772 17.66898631 31.66318832
|
||
34.47450557
|
||
|
||
7 B3g -0.55481448 0.68099458 2.17182796 2.58914443 4.75472909
|
||
5.17815878 5.61396771 7.15268116 12.54512127 13.91712479
|
||
14.37693016 15.28871375 15.86295772 17.66898631 31.66318832
|
||
34.47450557
|
||
|
||
8 Au 1.85378547 5.34569015 5.65872185 11.98930005 13.92997941
|
||
15.09563263 15.70452669 31.46968638
|
||
|
||
E(LUMO) : 0.38189004 au (symmetry 5)
|
||
- E(HOMO) : -0.55481448 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.93670453 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.558 0.265
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.639912392127
|
||
@ Nuclear repulsion: 40.500000000000
|
||
@ Electronic energy: -239.139912392127
|
||
|
||
@ Final gradient norm: 0.000000989147
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:10 2020
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7084 -0.0089 0.0034 0.0872 -0.0146 0.0000 0.1791
|
||
2 F :s 0.0059 0.6165 0.2441 0.0663 -0.0288 0.0000 1.0129
|
||
3 F :s -0.0001 0.0070 -0.0254 -0.8690 0.2046 0.0000 -1.8642
|
||
4 F :s -0.0018 -0.0298 0.0304 0.0686 -0.0125 -0.0000 1.8628
|
||
5 F :s -0.0021 -0.0819 0.1834 3.0487 -0.3575 -0.0000 3.0535
|
||
6 F :pz -0.0085 -0.2228 0.6560 -0.1429 -0.1618 -0.0000 -0.1312
|
||
7 F :pz 0.0043 -0.0128 -0.0031 0.1242 0.4921 0.0000 -0.6316
|
||
8 F :pz 0.0047 0.0469 -0.0138 -0.6037 -2.3504 0.0000 2.8644
|
||
9 F :pz 0.0019 0.0439 -0.0577 0.2429 1.5132 0.0000 -0.8783
|
||
10 F :dxx -0.0006 0.0004 0.0012 -0.0314 0.0045 -0.0046 -0.0635
|
||
11 F :dyy -0.0006 0.0004 0.0012 -0.0314 0.0045 0.0046 -0.0635
|
||
12 F :dzz -0.0001 0.0032 -0.0033 -0.0325 0.0077 0.0000 -0.0528
|
||
13 F :dxx 0.0009 -0.0035 0.0015 -0.0585 0.0070 -0.0258 -0.1410
|
||
14 F :dyy 0.0009 -0.0035 0.0015 -0.0585 0.0070 0.0258 -0.1410
|
||
15 F :dzz -0.0010 0.0097 -0.0137 -0.0669 0.0457 -0.0000 -0.1471
|
||
16 F :dxx -0.0000 0.0006 -0.0102 -0.5748 0.1542 -0.3224 -1.2029
|
||
17 F :dyy -0.0000 0.0006 -0.0102 -0.5748 0.1542 0.3224 -1.2029
|
||
18 F :dzz 0.0002 0.0114 -0.0287 -0.5781 0.1175 0.0000 -0.7730
|
||
19 F :fxxz -0.0001 0.0004 -0.0005 0.0035 0.0125 0.0008 -0.0123
|
||
20 F :fyyz -0.0001 0.0004 -0.0005 0.0035 0.0125 -0.0008 -0.0123
|
||
21 F :fzzz -0.0001 -0.0011 0.0014 0.0033 0.0100 -0.0000 -0.0114
|
||
22 F :fxxz -0.0001 -0.0016 -0.0030 0.0579 0.2503 0.0031 -0.3061
|
||
23 F :fyyz -0.0001 -0.0016 -0.0030 0.0579 0.2503 -0.0031 -0.3061
|
||
24 F :fzzz -0.0002 -0.0064 0.0026 0.0634 0.2461 -0.0000 -0.3138
|
||
25 F :g500 -0.0001 0.0003 -0.0001 -0.0104 0.0016 0.0065 -0.0193
|
||
26 F :g500 -0.0003 0.0006 -0.0002 -0.0207 0.0033 0.0000 -0.0385
|
||
27 F :g500 -0.0001 0.0002 -0.0001 -0.0213 0.0063 0.0066 -0.0504
|
||
28 F :g500 -0.0001 0.0003 -0.0001 -0.0104 0.0016 -0.0065 -0.0193
|
||
29 F :g500 -0.0001 0.0002 -0.0001 -0.0213 0.0063 -0.0066 -0.0504
|
||
30 F :g500 0.0001 0.0007 -0.0006 -0.0105 0.0020 0.0000 -0.0217
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s 0.1442 -0.0414 0.0000 -0.2003 -0.3548 -0.0000
|
||
2 F :s 0.8715 -0.2478 0.0000 -0.6367 -0.6584 -0.0000
|
||
3 F :s -1.3334 0.5934 0.0000 2.6528 5.0258 0.0000
|
||
4 F :s 1.7918 -2.2648 -0.0000 -3.9519 -8.7003 -0.0000
|
||
5 F :s 1.8040 0.2883 -0.0000 -1.7493 -2.3098 -0.0000
|
||
6 F :pz 0.4553 0.2786 -0.0000 0.3530 -0.1198 -0.0000
|
||
7 F :pz 1.0533 1.7196 0.0000 0.2929 0.0594 -0.0000
|
||
8 F :pz -4.9150 -5.9773 0.0000 -2.7302 0.6436 0.0000
|
||
9 F :pz 0.8873 0.0989 0.0000 0.4974 -0.1728 -0.0000
|
||
10 F :dxx -0.0440 0.0185 0.0114 0.0455 0.1704 0.0722
|
||
11 F :dyy -0.0440 0.0185 -0.0114 0.0455 0.1704 -0.0722
|
||
12 F :dzz -0.0500 0.0026 -0.0000 0.1490 0.1155 0.0000
|
||
13 F :dxx -0.0892 0.0097 -0.0013 0.1690 0.3757 0.0175
|
||
14 F :dyy -0.0892 0.0097 0.0013 0.1690 0.3757 -0.0175
|
||
15 F :dzz -0.0888 0.1313 -0.0000 0.3325 0.3967 -0.0000
|
||
16 F :dxx -0.5653 -0.1429 -0.1036 0.9772 1.1417 -0.2121
|
||
17 F :dyy -0.5653 -0.1429 0.1036 0.9772 1.1417 0.2121
|
||
18 F :dzz -0.9731 0.9138 0.0000 0.4287 1.5653 0.0000
|
||
19 F :fxxz 0.0249 0.0166 0.0260 0.0298 -0.0184 -0.0082
|
||
20 F :fyyz 0.0249 0.0166 -0.0260 0.0298 -0.0184 0.0082
|
||
21 F :fzzz 0.0216 0.0222 0.0000 0.0153 -0.0123 -0.0000
|
||
22 F :fxxz 0.5115 0.7254 -0.3139 0.3760 -0.0519 0.0639
|
||
23 F :fyyz 0.5115 0.7254 0.3139 0.3760 -0.0519 -0.0639
|
||
24 F :fzzz 0.5308 0.7050 -0.0000 0.3121 -0.1207 -0.0000
|
||
25 F :g500 -0.0179 0.0138 0.0094 0.0084 0.0657 0.0465
|
||
26 F :g500 -0.0357 0.0276 0.0000 0.0168 0.1315 0.0000
|
||
27 F :g500 -0.0249 -0.0009 0.0091 0.0941 0.0937 0.0561
|
||
28 F :g500 -0.0179 0.0138 -0.0094 0.0084 0.0657 -0.0465
|
||
29 F :g500 -0.0249 -0.0009 -0.0091 0.0941 0.0937 -0.0561
|
||
30 F :g500 -0.0136 -0.0123 0.0000 0.0658 0.0330 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6709 0.2907 0.1742 -0.7072 -0.0000 0.3042 0.5554
|
||
2 F :px -0.0024 -0.4900 -0.0706 -1.6175 0.0000 -0.1777 -1.2650
|
||
3 F :px -0.0018 2.3289 0.3883 6.9205 0.0000 1.0749 6.8055
|
||
4 F :px -0.0497 -1.0411 -0.1189 -0.6600 0.0000 -0.1932 -0.6520
|
||
5 F :dxz -0.0042 -0.0026 0.0113 0.0032 0.0000 0.0825 -0.0320
|
||
6 F :dxz -0.0091 -0.0071 0.0657 0.0049 -0.0000 0.0344 -0.0412
|
||
7 F :dxz -0.0171 -0.0153 0.6529 0.0984 0.0000 -0.3592 0.1196
|
||
8 F :fxxx -0.0002 -0.0127 -0.0002 -0.0323 0.0137 -0.0189 -0.0702
|
||
9 F :fxyy -0.0002 -0.0127 -0.0002 -0.0323 -0.0410 -0.0189 -0.0702
|
||
10 F :fxzz 0.0018 -0.0102 -0.0036 -0.0313 -0.0000 -0.0037 -0.0734
|
||
11 F :fxxx -0.0012 -0.2444 -0.0340 -0.7574 -0.1434 -0.1209 -1.0487
|
||
12 F :fxyy -0.0012 -0.2444 -0.0340 -0.7574 0.4301 -0.1209 -1.0487
|
||
13 F :fxzz 0.0047 -0.2422 -0.0185 -0.7632 -0.0000 -0.4331 -0.9213
|
||
14 F :g500 -0.0004 0.0007 -0.0139 0.0008 0.0029 0.0603 -0.0169
|
||
15 F :g500 -0.0004 0.0007 -0.0139 0.0008 -0.0086 0.0603 -0.0169
|
||
16 F :g500 -0.0014 -0.0010 -0.0108 -0.0007 0.0000 0.0511 -0.0207
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0047 -0.0000 -0.8507 5.2262
|
||
2 F :px 0.1785 0.0000 0.3443 -2.4939
|
||
3 F :px -0.4648 0.0000 1.3912 -5.6318
|
||
4 F :px -0.0116 0.0000 0.1275 -1.0748
|
||
5 F :dxz -0.1281 0.0000 0.0163 -0.0043
|
||
6 F :dxz 0.0299 -0.0000 0.1801 -0.0516
|
||
7 F :dxz 0.4571 -0.0000 -0.1082 -0.0192
|
||
8 F :fxxx -0.0048 -0.0009 -0.0630 0.0202
|
||
9 F :fxyy -0.0048 0.0027 -0.0630 0.0202
|
||
10 F :fxzz 0.0369 0.0000 0.1285 0.1243
|
||
11 F :fxxx 0.1892 -0.0113 -0.1402 0.5584
|
||
12 F :fxyy 0.1892 0.0340 -0.1402 0.5584
|
||
13 F :fxzz -0.2892 -0.0000 -0.2053 0.5003
|
||
14 F :g500 -0.0778 -0.1395 0.1371 0.0260
|
||
15 F :g500 -0.0778 0.4186 0.1371 0.0260
|
||
16 F :g500 -0.1044 0.0000 -0.1846 -0.0085
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6709 0.2907 0.1742 -0.7072 -0.0000 0.3042 0.5554
|
||
2 F :py -0.0024 -0.4900 -0.0706 -1.6175 0.0000 -0.1777 -1.2650
|
||
3 F :py -0.0018 2.3289 0.3883 6.9205 0.0000 1.0749 6.8055
|
||
4 F :py -0.0497 -1.0411 -0.1189 -0.6600 -0.0000 -0.1932 -0.6520
|
||
5 F :dyz -0.0042 -0.0026 0.0113 0.0032 0.0000 0.0825 -0.0320
|
||
6 F :dyz -0.0091 -0.0071 0.0657 0.0049 -0.0000 0.0344 -0.0412
|
||
7 F :dyz -0.0171 -0.0153 0.6529 0.0984 0.0000 -0.3592 0.1196
|
||
8 F :fxxy -0.0002 -0.0127 -0.0002 -0.0323 -0.0410 -0.0189 -0.0702
|
||
9 F :fyyy -0.0002 -0.0127 -0.0002 -0.0323 0.0137 -0.0189 -0.0702
|
||
10 F :fyzz 0.0018 -0.0102 -0.0036 -0.0313 -0.0000 -0.0037 -0.0734
|
||
11 F :fxxy -0.0012 -0.2444 -0.0340 -0.7574 0.4301 -0.1209 -1.0487
|
||
12 F :fyyy -0.0012 -0.2444 -0.0340 -0.7574 -0.1434 -0.1209 -1.0487
|
||
13 F :fyzz 0.0047 -0.2422 -0.0185 -0.7632 -0.0000 -0.4331 -0.9213
|
||
14 F :g500 -0.0004 0.0007 -0.0139 0.0008 -0.0086 0.0603 -0.0169
|
||
15 F :g500 -0.0004 0.0007 -0.0139 0.0008 0.0029 0.0603 -0.0169
|
||
16 F :g500 -0.0014 -0.0010 -0.0108 -0.0007 0.0000 0.0511 -0.0207
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0047 -0.0000 -0.8507 5.2262
|
||
2 F :py 0.1785 0.0000 0.3443 -2.4939
|
||
3 F :py -0.4648 0.0000 1.3912 -5.6318
|
||
4 F :py -0.0116 0.0000 0.1275 -1.0748
|
||
5 F :dyz -0.1281 0.0000 0.0163 -0.0043
|
||
6 F :dyz 0.0299 -0.0000 0.1801 -0.0516
|
||
7 F :dyz 0.4571 -0.0000 -0.1082 -0.0192
|
||
8 F :fxxy -0.0048 0.0027 -0.0630 0.0202
|
||
9 F :fyyy -0.0048 -0.0009 -0.0630 0.0202
|
||
10 F :fyzz 0.0369 0.0000 0.1285 0.1243
|
||
11 F :fxxy 0.1892 0.0340 -0.1402 0.5584
|
||
12 F :fyyy 0.1892 -0.0113 -0.1402 0.5584
|
||
13 F :fyzz -0.2892 -0.0000 -0.2053 0.5003
|
||
14 F :g500 -0.0778 0.4186 0.1371 0.0260
|
||
15 F :g500 -0.0778 -0.1395 0.1371 0.0260
|
||
16 F :g500 -0.1044 0.0000 -0.1846 -0.0085
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0091 -0.0227 0.1445 -0.0086 0.0000 -0.1790 -0.0408
|
||
2 F :dxy 0.0516 0.0026 0.0350 -0.1864 -0.0000 3.9346 0.8039
|
||
3 F :dxy 0.6448 0.2071 -0.4242 0.0205 -0.0000 0.1031 -0.0113
|
||
4 F :fxyz -0.0015 -0.0520 -0.0164 -0.0714 0.0000 -0.1592 0.7986
|
||
5 F :fxyz -0.0062 0.6279 0.1279 0.1097 -0.0000 0.0581 -0.3132
|
||
6 F :g500 -0.0130 -0.0188 0.0930 -0.0553 -0.2032 -0.5026 -0.1094
|
||
7 F :g500 -0.0130 -0.0188 0.0930 -0.0553 0.2032 -0.5026 -0.1094
|
||
8 F :g500 -0.0131 -0.0183 0.1122 0.4400 0.0000 -0.4700 -0.0634
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7814
|
||
2 F :dxy 15.3105
|
||
3 F :dxy -0.4244
|
||
5 F :fxyz 0.0111
|
||
6 F :g500 -1.6342
|
||
7 F :g500 -1.6342
|
||
8 F :g500 -1.6356
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7085 -0.0036 0.0061 0.0355 -0.0986 -0.0000 0.0900
|
||
2 F :s 0.0061 0.6824 -0.2734 0.3392 -0.0984 -0.0000 0.4382
|
||
3 F :s 0.0003 0.0053 0.1954 -0.0832 1.4868 0.0000 0.0618
|
||
4 F :s -0.0020 0.0173 -0.4394 -0.7626 1.2863 0.0000 -3.1425
|
||
5 F :s -0.0023 0.0485 -4.0058 -0.2265 -15.2693 -0.0000 -2.7062
|
||
6 F :pz -0.0086 0.2048 0.2472 -0.7662 -0.1394 -0.0000 0.7317
|
||
7 F :pz 0.0053 -0.0020 0.0027 -0.0158 0.0146 -0.0000 -0.3189
|
||
8 F :pz 0.0029 -0.0365 0.5471 0.5318 0.3449 0.0000 4.0867
|
||
9 F :pz 0.0020 -0.0298 2.3627 1.0708 4.2602 0.0000 1.7062
|
||
10 F :dxx -0.0005 0.0024 0.0006 -0.0041 0.0422 -0.0016 -0.0097
|
||
11 F :dyy -0.0005 0.0024 0.0006 -0.0041 0.0422 0.0016 -0.0097
|
||
12 F :dzz -0.0002 0.0001 -0.0131 -0.0269 0.0302 0.0000 -0.0802
|
||
13 F :dxx 0.0008 0.0005 -0.0010 -0.0150 0.0996 -0.0405 -0.0457
|
||
14 F :dyy 0.0008 0.0005 -0.0010 -0.0150 0.0996 0.0405 -0.0457
|
||
15 F :dzz -0.0004 -0.0023 0.0788 0.0499 0.1450 0.0000 0.2492
|
||
16 F :dxx 0.0002 0.0061 0.1655 -0.0699 1.3294 -0.4513 -0.0280
|
||
17 F :dyy 0.0002 0.0061 0.1655 -0.0699 1.3294 0.4513 -0.0280
|
||
18 F :dzz 0.0004 -0.0014 -0.2818 -0.6507 0.9779 0.0000 -2.3110
|
||
22 F :fxxz -0.0000 0.0015 -0.0036 -0.0070 -0.0177 0.0029 -0.1427
|
||
23 F :fyyz -0.0000 0.0015 -0.0036 -0.0070 -0.0177 -0.0029 -0.1427
|
||
24 F :fzzz 0.0000 0.0024 0.0667 0.0739 0.0427 -0.0000 0.1554
|
||
25 F :g500 -0.0001 0.0004 0.0027 0.0001 0.0162 0.0095 0.0038
|
||
26 F :g500 -0.0002 0.0008 0.0055 0.0002 0.0325 0.0000 0.0077
|
||
27 F :g500 -0.0001 0.0006 -0.0026 -0.0084 0.0268 0.0074 -0.0239
|
||
28 F :g500 -0.0001 0.0004 0.0027 0.0001 0.0162 -0.0095 0.0038
|
||
29 F :g500 -0.0001 0.0006 -0.0026 -0.0084 0.0268 -0.0074 -0.0239
|
||
30 F :g500 -0.0000 0.0001 -0.0112 -0.0156 0.0065 0.0000 -0.0545
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.2204 0.0882 -0.0019 0.0000 -0.3909
|
||
2 F :s 1.2993 0.3662 0.0292 0.0000 -0.8426
|
||
3 F :s -3.1604 0.6169 -2.2202 -0.0000 6.9863
|
||
4 F :s 2.0484 -10.2618 2.8620 -0.0000 -10.1780
|
||
5 F :s 15.0820 -4.0707 5.2450 0.0000 -10.8767
|
||
6 F :pz -0.0405 -0.0368 0.5438 0.0000 0.1333
|
||
7 F :pz 0.0428 -6.1552 -2.8473 -0.0000 -0.0676
|
||
8 F :pz -1.4057 31.5302 9.5460 0.0000 1.7636
|
||
9 F :pz -3.3351 1.6347 -1.7675 -0.0000 1.8787
|
||
10 F :dxx -0.0842 0.0009 -0.0214 -0.0801 0.1701
|
||
11 F :dyy -0.0842 0.0009 -0.0214 0.0801 0.1701
|
||
12 F :dzz -0.0543 -0.1311 0.0381 -0.0000 0.1805
|
||
13 F :dxx -0.2260 -0.0841 -0.0811 -0.0048 0.5259
|
||
14 F :dyy -0.2260 -0.0841 -0.0811 0.0048 0.5259
|
||
15 F :dzz -0.2932 0.6874 -0.4857 0.0000 0.5802
|
||
16 F :dxx -2.3326 -0.2779 -1.1696 0.2838 2.4868
|
||
17 F :dyy -2.3326 -0.2779 -1.1696 -0.2838 2.4868
|
||
18 F :dzz -1.2031 -5.6682 -0.6669 -0.0000 1.7159
|
||
19 F :fxxz 0.0020 -0.0458 -0.0507 -0.0028 -0.0141
|
||
20 F :fyyz 0.0020 -0.0458 -0.0507 0.0028 -0.0141
|
||
21 F :fzzz 0.0065 -0.0543 -0.0286 -0.0000 -0.0144
|
||
22 F :fxxz 0.0745 -2.3348 -1.0325 0.0590 -0.1645
|
||
23 F :fyyz 0.0745 -2.3348 -1.0325 -0.0590 -0.1645
|
||
24 F :fzzz -0.0535 -1.8559 -1.6384 -0.0000 -0.0545
|
||
25 F :g500 -0.0332 0.0136 -0.0243 -0.0517 0.0662
|
||
26 F :g500 -0.0664 0.0271 -0.0485 -0.0000 0.1324
|
||
27 F :g500 -0.0549 -0.0261 0.0014 -0.0448 0.1336
|
||
28 F :g500 -0.0332 0.0136 -0.0243 0.0517 0.0662
|
||
29 F :g500 -0.0549 -0.0261 0.0014 0.0448 0.1336
|
||
30 F :g500 -0.0133 -0.1125 0.0491 -0.0000 0.0639
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7682 -0.3170 -0.5958 -0.2090 0.0000 -0.4691 0.4590
|
||
2 F :px -0.0020 0.5679 -1.3399 -1.7663 -0.0000 1.1956 -1.5329
|
||
3 F :px 0.0060 -2.6363 5.7219 7.2698 0.0000 -6.2928 6.9502
|
||
4 F :px 0.0675 1.9580 -1.3514 -0.2363 -0.0000 1.0914 -0.2036
|
||
5 F :dxz 0.0006 0.0007 0.0074 0.0059 0.0000 0.0571 0.1050
|
||
6 F :dxz 0.0019 0.0092 0.0248 -0.0559 -0.0000 0.1206 0.1192
|
||
7 F :dxz 0.0007 -0.0604 0.8621 -1.7618 -0.0000 -0.7641 -1.8426
|
||
8 F :fxxx 0.0003 0.0122 -0.0272 -0.0167 0.0135 0.0684 -0.0286
|
||
9 F :fxyy 0.0003 0.0122 -0.0272 -0.0167 -0.0406 0.0684 -0.0286
|
||
10 F :fxzz 0.0004 0.0113 -0.0202 -0.0335 -0.0000 0.0476 -0.0720
|
||
11 F :fxxx 0.0011 0.2683 -0.6166 -0.7367 -0.1589 0.9205 -0.9254
|
||
12 F :fxyy 0.0011 0.2683 -0.6166 -0.7367 0.4768 0.9205 -0.9254
|
||
13 F :fxzz 0.0014 0.2844 -0.7047 -0.6204 -0.0000 1.1880 -0.2698
|
||
14 F :g500 -0.0001 0.0019 -0.0119 0.0248 -0.0014 0.0407 0.0759
|
||
15 F :g500 -0.0001 0.0019 -0.0119 0.0248 0.0041 0.0407 0.0759
|
||
16 F :g500 0.0002 -0.0012 0.0006 0.0112 0.0000 0.0127 0.0375
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0724 0.0000 -1.4437 5.0661
|
||
2 F :px 0.5122 -0.0000 0.8280 -2.2365
|
||
3 F :px -2.3151 -0.0000 0.9851 -6.0196
|
||
4 F :px -0.2143 0.0000 0.0539 -0.9461
|
||
5 F :dxz 0.1489 0.0000 -0.0640 -0.0749
|
||
6 F :dxz -0.1171 -0.0000 2.4305 0.8675
|
||
7 F :dxz 1.5319 -0.0000 0.8196 0.0748
|
||
8 F :fxxx -0.0184 0.0120 -0.0271 0.0337
|
||
9 F :fxyy -0.0184 -0.0361 -0.0271 0.0337
|
||
10 F :fxzz 0.0519 0.0000 -0.0133 0.0246
|
||
11 F :fxxx 0.2853 0.0074 -0.0894 0.5884
|
||
12 F :fxyy 0.2853 -0.0223 -0.0894 0.5884
|
||
13 F :fxzz -0.8888 0.0000 -0.5565 0.5832
|
||
14 F :g500 0.0808 -0.1496 -0.4267 -0.1409
|
||
15 F :g500 0.0808 0.4489 -0.4267 -0.1409
|
||
16 F :g500 0.0785 0.0000 -0.0823 -0.0642
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7682 -0.3170 -0.5958 -0.2090 0.0000 -0.4691 0.4590
|
||
2 F :py -0.0020 0.5679 -1.3399 -1.7663 -0.0000 1.1956 -1.5329
|
||
3 F :py 0.0060 -2.6363 5.7219 7.2698 0.0000 -6.2928 6.9502
|
||
4 F :py 0.0675 1.9580 -1.3514 -0.2363 -0.0000 1.0914 -0.2036
|
||
5 F :dyz 0.0006 0.0007 0.0074 0.0059 0.0000 0.0571 0.1050
|
||
6 F :dyz 0.0019 0.0092 0.0248 -0.0559 -0.0000 0.1206 0.1192
|
||
7 F :dyz 0.0007 -0.0604 0.8621 -1.7618 -0.0000 -0.7641 -1.8426
|
||
8 F :fxxy 0.0003 0.0122 -0.0272 -0.0167 -0.0406 0.0684 -0.0286
|
||
9 F :fyyy 0.0003 0.0122 -0.0272 -0.0167 0.0135 0.0684 -0.0286
|
||
10 F :fyzz 0.0004 0.0113 -0.0202 -0.0335 -0.0000 0.0476 -0.0720
|
||
11 F :fxxy 0.0011 0.2683 -0.6166 -0.7367 0.4768 0.9205 -0.9254
|
||
12 F :fyyy 0.0011 0.2683 -0.6166 -0.7367 -0.1589 0.9205 -0.9254
|
||
13 F :fyzz 0.0014 0.2844 -0.7047 -0.6204 -0.0000 1.1880 -0.2698
|
||
14 F :g500 -0.0001 0.0019 -0.0119 0.0248 0.0041 0.0407 0.0759
|
||
15 F :g500 -0.0001 0.0019 -0.0119 0.0248 -0.0014 0.0407 0.0759
|
||
16 F :g500 0.0002 -0.0012 0.0006 0.0112 0.0000 0.0127 0.0375
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0724 0.0000 -1.4437 5.0661
|
||
2 F :py 0.5122 -0.0000 0.8280 -2.2365
|
||
3 F :py -2.3151 -0.0000 0.9851 -6.0196
|
||
4 F :py -0.2143 0.0000 0.0539 -0.9461
|
||
5 F :dyz 0.1489 0.0000 -0.0640 -0.0749
|
||
6 F :dyz -0.1171 -0.0000 2.4305 0.8675
|
||
7 F :dyz 1.5319 -0.0000 0.8196 0.0748
|
||
8 F :fxxy -0.0184 -0.0361 -0.0271 0.0337
|
||
9 F :fyyy -0.0184 0.0120 -0.0271 0.0337
|
||
10 F :fyzz 0.0519 0.0000 -0.0133 0.0246
|
||
11 F :fxxy 0.2853 -0.0223 -0.0894 0.5884
|
||
12 F :fyyy 0.2853 0.0074 -0.0894 0.5884
|
||
13 F :fyzz -0.8888 0.0000 -0.5565 0.5832
|
||
14 F :g500 0.0808 0.4489 -0.4267 -0.1409
|
||
15 F :g500 0.0808 -0.1496 -0.4267 -0.1409
|
||
16 F :g500 0.0785 0.0000 -0.0823 -0.0642
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0033 -0.1602 0.0276 0.0000 0.0385 -0.2084 0.0271
|
||
2 F :dxy 0.0811 -0.0096 -0.0005 -0.0000 -1.1566 3.9632 -0.3183
|
||
3 F :dxy 0.9027 0.5676 -0.4789 -0.0000 -0.1643 0.1203 0.2066
|
||
4 F :fxyz 0.0019 -0.0056 -0.0736 0.0000 0.2113 0.1188 0.8124
|
||
5 F :fxyz -0.0058 0.1180 0.9962 -0.0000 0.1766 0.0198 -0.6441
|
||
6 F :g500 -0.0190 -0.1033 0.0188 -0.2050 0.2244 -0.4770 0.0038
|
||
7 F :g500 -0.0190 -0.1033 0.0188 0.2050 0.2244 -0.4770 0.0038
|
||
8 F :g500 -0.0149 -0.0896 0.0278 0.0000 -0.3415 -0.6597 0.2547
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7972
|
||
2 F :dxy 15.3517
|
||
3 F :dxy -0.4892
|
||
5 F :fxyz -0.0108
|
||
6 F :g500 -1.6345
|
||
7 F :g500 -1.6345
|
||
8 F :g500 -1.6275
|
||
|
||
Total CPU time used in SIRIUS : 0.61 seconds
|
||
Total wall time used in SIRIUS : 0.28 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:10 2020
|
||
Host name : nazare063.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3875
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3867
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.1769736076433617
|
||
Iter. 1: Coupled cluster CC2 energy : -199.1769426366240623
|
||
Iter. 2: Coupled cluster CC2 energy : -199.1799046808312141
|
||
Iter. 3: Coupled cluster CC2 energy : -199.1801840078588270
|
||
Iter. 4: Coupled cluster CC2 energy : -199.1801178100497509
|
||
Iter. 5: Coupled cluster CC2 energy : -199.1801196483711180
|
||
Iter. 6: Coupled cluster CC2 energy : -199.1801209469708738
|
||
Iter. 7: Coupled cluster CC2 energy : -199.1801211028302987
|
||
Iter. 8: Coupled cluster CC2 energy : -199.1801210778622817
|
||
Iter. 9: Coupled cluster CC2 energy : -199.1801210795968586
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.180121079597
|
||
Final 2-norm of the CC vector function: 2.92998239D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6399123921
|
||
|
||
Total MP2 energy: -199.1769736076
|
||
|
||
Total CC2 energy: -199.1801210796
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8371008449 22.7786727141
|
||
2 0.8914279298 24.2569878926
|
||
3 0.9832007902 26.7542544576
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.343020234657786
|
||
@@ 1 2 -198.288693149823217
|
||
@@ 1 3 -198.196920289400708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7722 %
|
||
|
||
Double Excitation Contribution : 3.2278 %
|
||
|
||
||T1||/||T2|| : 5.4754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.689823 |
|
||
| 7 7 | 1 1 | 128 | | 0.689823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.037271 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.037271 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.042545 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.042545 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.042172 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.042172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.196746
|
||
|
||
Printed all double excitations greater than 0.035932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9268 %
|
||
|
||
Double Excitation Contribution : 4.0732 %
|
||
|
||
||T1||/||T2|| : 4.8529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.667546 |
|
||
| 7 7 | 1 1 | 128 | | 0.667546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.043164 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.071088 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.043164 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.046871 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.046871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.195884
|
||
|
||
Printed all double excitations greater than 0.040364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6339 %
|
||
|
||
Double Excitation Contribution : 3.3661 %
|
||
|
||
||T1||/||T2|| : 5.3580
|
||
|
||
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 | | 0.939322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.036806 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.048029 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.048029 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | -0.054130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.196605
|
||
|
||
Printed all double excitations greater than 0.036694
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7977402569 21.7076166296
|
||
2 0.8226010933 22.3841144023
|
||
3 0.9457800422 25.7359841069
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.382380822719369
|
||
@@ 1 2 -198.357519986262417
|
||
@@ 1 3 -198.234341037380943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4510 % / 0.5512 %
|
||
|
||
||T1||/||T2|| : 9.9389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.669395 |
|
||
| 7 7 | 1 1 | 128 | | 0.669395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
|
||
Printed all single excitations greater than 0.198995
|
||
|
||
|
||
Printed all double excitations greater than 0.020022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3746 % / 0.8060 %
|
||
|
||
||T1||/||T2|| : 9.1488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.691046 |
|
||
| 7 7 | 1 1 | 128 | | -0.691046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.034618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4133 % / 0.7759 %
|
||
|
||
||T1||/||T2|| : 9.1152
|
||
|
||
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 | | 0.957329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.024519 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.024519 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | 0.031178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021811
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4796033219 13.0506702601
|
||
2 0.7136105717 19.4183314424
|
||
3 0.9481339863 25.8000381844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.700517757714778
|
||
@@ 2 2 -198.466510507910527
|
||
@@ 2 3 -198.231987093273290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0642 %
|
||
|
||
Double Excitation Contribution : 2.9358 %
|
||
|
||
||T1||/||T2|| : 5.7499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.878182 |
|
||
| 5 6 | 2 1 | 82 | | -0.431667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.053204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.197042
|
||
|
||
Printed all double excitations greater than 0.034269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4462 %
|
||
|
||
Double Excitation Contribution : 3.5538 %
|
||
|
||
||T1||/||T2|| : 5.2095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.414396 |
|
||
| 5 6 | 2 1 | 82 | | 0.878723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.047440 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.039237 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.055915 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.051038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196414
|
||
|
||
Printed all double excitations greater than 0.037703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9621 %
|
||
|
||
Double Excitation Contribution : 5.0379 %
|
||
|
||
||T1||/||T2|| : 4.3416
|
||
|
||
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 | | 0.959043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.053156 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.051521 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.088105 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.055625 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.045949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194897
|
||
|
||
Printed all double excitations greater than 0.044890
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4282909164 11.6543886798
|
||
2 0.6891515003 18.7527662540
|
||
3 0.9261691637 25.2023449581
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.751830163195137
|
||
@@ 2 2 -198.490969579280659
|
||
@@ 2 3 -198.253951915850621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2907 % / 0.6419 %
|
||
|
||
||T1||/||T2|| : 10.3065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.837737 |
|
||
| 5 6 | 2 1 | 82 | | -0.520267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.025330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199065
|
||
|
||
|
||
Printed all double excitations greater than 0.019314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4093 % / 0.8596 %
|
||
|
||
||T1||/||T2|| : 8.8210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.503292 |
|
||
| 5 6 | 2 1 | 82 | | 0.839512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.025003 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.024816 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.024048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5762 % / 1.1379 %
|
||
|
||
||T1||/||T2|| : 7.5722
|
||
|
||
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 | | 0.950525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.040262 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.043157 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.026318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.198278
|
||
|
||
|
||
Printed all double excitations greater than 0.026185
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4796033219 13.0506702601
|
||
2 0.7136105717 19.4183314424
|
||
3 0.9481339863 25.8000381844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.700517757714778
|
||
@@ 3 2 -198.466510507910527
|
||
@@ 3 3 -198.231987093273290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0642 %
|
||
|
||
Double Excitation Contribution : 2.9358 %
|
||
|
||
||T1||/||T2|| : 5.7499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.878182 |
|
||
| 5 7 | 2 1 | 90 | | -0.431667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.053204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.197042
|
||
|
||
Printed all double excitations greater than 0.034269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4462 %
|
||
|
||
Double Excitation Contribution : 3.5538 %
|
||
|
||
||T1||/||T2|| : 5.2095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.414396 |
|
||
| 5 7 | 2 1 | 90 | | 0.878723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.039237 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.047440 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.055915 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.051038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196414
|
||
|
||
Printed all double excitations greater than 0.037703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9621 %
|
||
|
||
Double Excitation Contribution : 5.0379 %
|
||
|
||
||T1||/||T2|| : 4.3416
|
||
|
||
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 | | 0.959043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.053156 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.051521 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.045949 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.088105 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.055625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.194897
|
||
|
||
Printed all double excitations greater than 0.044890
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4282909164 11.6543886798
|
||
2 0.6891515003 18.7527662540
|
||
3 0.9261691637 25.2023449581
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.751830163195137
|
||
@@ 3 2 -198.490969579280659
|
||
@@ 3 3 -198.253951915850621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2907 % / 0.6419 %
|
||
|
||
||T1||/||T2|| : 10.3065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.837737 |
|
||
| 5 7 | 2 1 | 90 | | -0.520267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.025330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199065
|
||
|
||
|
||
Printed all double excitations greater than 0.019314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4093 % / 0.8596 %
|
||
|
||
||T1||/||T2|| : 8.8210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.503292 |
|
||
| 5 7 | 2 1 | 90 | | 0.839512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.025003 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.024816 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.024048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5762 % / 1.1379 %
|
||
|
||
||T1||/||T2|| : 7.5722
|
||
|
||
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 | | 0.950525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.040262 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.043157 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.026318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.198278
|
||
|
||
|
||
Printed all double excitations greater than 0.026185
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8370567735 22.7774734686
|
||
2 0.8371011402 22.7786807482
|
||
3 1.0353794243 28.1741073190
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.343064306120624
|
||
@@ 4 2 -198.343019939412130
|
||
@@ 4 3 -198.144741655251295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5252 %
|
||
|
||
Double Excitation Contribution : 3.4748 %
|
||
|
||
||T1||/||T2|| : 5.2706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.687748 |
|
||
| 7 6 | 1 1 | 55 | | 0.688411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.038637 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.038635 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.038594 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.038596 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.041902 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.041943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.196495
|
||
|
||
Printed all double excitations greater than 0.037281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3368 %
|
||
|
||
Double Excitation Contribution : 3.6632 %
|
||
|
||
||T1||/||T2|| : 5.1282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.688159 |
|
||
| 7 6 | 1 1 | 55 | | 0.688381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044002 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.040897 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.043989 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.040885 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.042074 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.042088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196303
|
||
|
||
Printed all double excitations greater than 0.038279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9588 %
|
||
|
||
Double Excitation Contribution : 5.0412 %
|
||
|
||
||T1||/||T2|| : 4.3401
|
||
|
||
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 | | 0.684393 |
|
||
| 3 2 | 1 1 | 17 | | 0.684452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | -0.064184 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | -0.064178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.194894
|
||
|
||
Printed all double excitations greater than 0.044905
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8226017302 22.3841317324
|
||
2 0.8375740455 22.7915491566
|
||
3 1.0279033753 27.9706736748
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.357519349391680
|
||
@@ 4 2 -198.342547034089108
|
||
@@ 4 3 -198.152217704342576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3746 % / 0.8060 %
|
||
|
||
||T1||/||T2|| : 9.1488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.691048 |
|
||
| 7 6 | 1 1 | 55 | | 0.691043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005071 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004869 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006910 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004772 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005071 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006910 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004771 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004869 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004921 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004921 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007568 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.006432 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.006432 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006413 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006413 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.007568 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013201 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.014381 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008072 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007050 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004744 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005880 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009893 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004940 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006000 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008418 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011163 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007441 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008897 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.018082 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008528 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.006233 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007193 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.016530 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.009211 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007867 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015521 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008966 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007694 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.006233 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007193 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.018082 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008528 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013201 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.014382 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.008073 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007050 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015521 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008966 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007694 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.004744 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005880 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009893 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004940 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006000 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.009211 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008418 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.011163 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007442 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.008897 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.016531 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007868 |
|
||
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.006566 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.007759 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.007062 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019833 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.020597 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005691 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006637 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.009515 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.007708 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006876 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.004725 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007081 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | 0.005421 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007916 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007620 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011505 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.009006 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008031 |
|
||
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006566 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.007759 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.007062 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019833 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.020598 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005691 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006637 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011505 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009006 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008031 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.008165 |
|
||
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004689 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.009515 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007708 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006876 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | -0.004725 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007081 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | 0.005421 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007917 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007620 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.008165 |
|
||
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.004346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4017 % / 0.8918 %
|
||
|
||
||T1||/||T2|| : 8.7356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.695970 |
|
||
| 7 6 | 1 1 | 55 | | 0.695971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005140 |
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.005183 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004860 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.007092 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004860 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005140 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.007092 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004860 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004860 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.005183 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.005074 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.005074 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007880 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.007710 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.007710 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006975 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.006975 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007880 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013787 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.014800 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008263 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007103 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004815 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005975 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010056 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.005016 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006092 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008578 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011370 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007575 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009055 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021110 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008742 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.006325 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007294 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.017966 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.009961 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007672 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.016126 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009261 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007821 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.006325 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007294 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.021110 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008742 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013787 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.014800 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.008263 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.007103 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.016126 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.009261 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.007821 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.004815 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005975 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.010056 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.005016 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006092 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009961 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.008578 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.011371 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.007575 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.009055 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.017966 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007672 |
|
||
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | 0.006742 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.008065 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.007387 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.020453 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.021218 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.005805 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006770 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.010104 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007807 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.006745 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.004848 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007250 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | 0.005570 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.008116 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007796 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.012069 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.009294 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008224 |
|
||
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | -0.006742 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008065 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.007387 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.020453 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.021218 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005805 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006770 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.012069 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009294 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008224 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.010003 |
|
||
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004827 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.010104 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007807 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006745 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | 0.004848 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.007250 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | -0.005570 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.008116 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.007796 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.010003 |
|
||
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004827 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.004589 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | 0.004658 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.004589 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.004658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.004549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6135 % / 1.2221 %
|
||
|
||
||T1||/||T2|| : 7.3129
|
||
|
||
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 | | 0.690658 |
|
||
| 3 2 | 1 1 | 17 | | 0.690808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.030713 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | 0.030703 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | 0.032633 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | 0.032623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.198156
|
||
|
||
|
||
Printed all double excitations greater than 0.027097
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
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 0.6774440604 18.4341906096
|
||
2 0.6957581164 18.9325414232
|
||
3 0.8920686987 24.2744241022
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.502677019150440
|
||
@@ 5 2 -198.484362963175073
|
||
@@ 5 3 -198.288052380889269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4530 %
|
||
|
||
Double Excitation Contribution : 3.5470 %
|
||
|
||
||T1||/||T2|| : 5.2147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.692326 |
|
||
| 3 7 | 1 1 | 129 | | -0.692326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.042877 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.042877 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.058144 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.038988 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.058144 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.038988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196421
|
||
|
||
Printed all double excitations greater than 0.037667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0512 %
|
||
|
||
Double Excitation Contribution : 3.9488 %
|
||
|
||
||T1||/||T2|| : 4.9320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.675116 |
|
||
| 3 7 | 1 1 | 129 | | 0.675116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.045507 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.045507 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.057852 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.047116 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.047116 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.057852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.196011
|
||
|
||
Printed all double excitations greater than 0.039743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6320 %
|
||
|
||
Double Excitation Contribution : 3.3680 %
|
||
|
||
||T1||/||T2|| : 5.3564
|
||
|
||
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 | | 0.936209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.073098 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.045837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
Printed all single excitations greater than 0.196603
|
||
|
||
Printed all double excitations greater than 0.036704
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
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 0.6459491641 17.5771708839
|
||
2 0.6661716944 18.1274539267
|
||
3 0.7865302998 21.4025781795
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.534171915517931
|
||
@@ 5 2 -198.513949385176943
|
||
@@ 5 3 -198.393590779839798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4258 % / 0.6724 %
|
||
|
||
||T1||/||T2|| : 9.4898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.694560 |
|
||
| 3 7 | 1 1 | 129 | | 0.694560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.007058 |
|
||
| 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | 0.008024 |
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.007940 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.007940 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.020638 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.020638 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.006773 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.006773 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.007058 |
|
||
| 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | 0.008024 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004936 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005036 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004936 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005036 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 8022 | -0.006464 |
|
||
| 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | -0.007924 |
|
||
| 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | -0.004755 |
|
||
| 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | -0.007368 |
|
||
| 2 3 6 3 | 14 2 1 1 | 127 71 | (-) 10137 | -0.006464 |
|
||
| 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | -0.007924 |
|
||
| 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | -0.004755 |
|
||
| 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.006713 |
|
||
| 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | -0.006713 |
|
||
| 5 6 1 6 | 3 1 2 1 | 31 113 | (-) 16047 | 0.004382 |
|
||
| 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | 0.009426 |
|
||
| 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004483 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.013227 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.016234 |
|
||
| 5 6 1 6 | 16 2 1 1 | 16 114 | (+) 16175 | -0.004991 |
|
||
| 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | 0.008103 |
|
||
| 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.007927 |
|
||
| 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.010041 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.006695 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.007234 |
|
||
| 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | 0.005233 |
|
||
| 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | -0.006320 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | -0.004857 |
|
||
| 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.007433 |
|
||
| 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.009065 |
|
||
| 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.010044 |
|
||
| 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.007830 |
|
||
| 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.006578 |
|
||
| 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.008027 |
|
||
| 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.008658 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007823 |
|
||
| 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | -0.005561 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.018999 |
|
||
| 5 7 1 7 | 16 1 1 1 | 16 128 | (-) 18177 | 0.004382 |
|
||
| 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.007927 |
|
||
| 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.010041 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.006695 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.007234 |
|
||
| 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | 0.005233 |
|
||
| 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | -0.006320 |
|
||
| 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | 0.009426 |
|
||
| 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | 0.004483 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | 0.020452 |
|
||
| 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.007425 |
|
||
| 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.008027 |
|
||
| 6 7 2 7 | 12 3 1 1 | 68 130 | (+) 18515 | -0.004261 |
|
||
| 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.008658 |
|
||
| 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.006621 |
|
||
| 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.006578 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | -0.004857 |
|
||
| 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.007433 |
|
||
| 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.009065 |
|
||
| 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.010044 |
|
||
| 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.007830 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007823 |
|
||
| 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | -0.005561 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.016234 |
|
||
| 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | 0.008103 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.018999 |
|
||
| 6 1 1 2 | 1 1 1 1 | 1 31 | (+) 23787 | 0.004825 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.007409 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 32 | (+) 23903 | -0.005533 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.020321 |
|
||
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005622 |
|
||
| 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.004842 |
|
||
| 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.007461 |
|
||
| 5 6 2 5 | 3 2 1 1 | 33 67 | (-) 27995 | 0.004487 |
|
||
| 5 6 2 5 | 28 2 1 1 | 58 67 | (-) 28020 | -0.004487 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004926 |
|
||
| 1 6 6 5 | 2 2 1 1 | 83 67 | (+) 28045 | -0.004783 |
|
||
| 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.004518 |
|
||
| 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004518 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 39 | (+) 38171 | 0.004825 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.007409 |
|
||
| 7 1 1 3 | 1 2 1 1 | 1 40 | (+) 38287 | -0.005533 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.020321 |
|
||
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.005622 |
|
||
| 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | -0.004842 |
|
||
| 8 7 2 5 | 1 2 1 1 | 31 67 | (-) 41449 | -0.004487 |
|
||
| 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.007461 |
|
||
| 5 7 3 5 | 3 2 1 1 | 41 67 | (-) 41459 | -0.004487 |
|
||
| 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | -0.004518 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004926 |
|
||
| 1 7 7 5 | 2 2 1 1 | 91 67 | (+) 41509 | -0.004783 |
|
||
| 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | -0.004518 |
|
||
| 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | 0.007368 |
|
||
| 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | -0.020452 |
|
||
| 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.007425 |
|
||
| 6 7 3 6 | 3 1 1 1 | 34 55 | (+) 51788 | 0.004261 |
|
||
| 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.006621 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.013227 |
|
||
| 2 7 7 6 | 2 1 1 1 | 71 55 | (+) 51825 | 0.004991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198899
|
||
|
||
|
||
Printed all double excitations greater than 0.004192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3958 % / 0.8171 %
|
||
|
||
||T1||/||T2|| : 9.0248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.699223 |
|
||
| 3 7 | 1 1 | 129 | | 0.699223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.023638 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.023638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198783
|
||
|
||
|
||
Printed all double excitations greater than 0.022026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2437 % / 0.5059 %
|
||
|
||
||T1||/||T2|| : 11.5072
|
||
|
||
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 | | 0.814544 |
|
||
| 5 1 | 2 2 | 30 | | -0.557724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.017835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017315
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5835782160 15.8799710509
|
||
2 0.7570939771 20.6015750952
|
||
3 0.8353692561 22.7315537853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.596542863644032
|
||
@@ 6 2 -198.423027102449851
|
||
@@ 6 3 -198.344751823484813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3285 %
|
||
|
||
Double Excitation Contribution : 3.6715 %
|
||
|
||
||T1||/||T2|| : 5.1222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.966966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.059083 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.043206 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.056607 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.046268 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.045493 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.039755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.196294
|
||
|
||
Printed all double excitations greater than 0.038322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1507 %
|
||
|
||
Double Excitation Contribution : 3.8493 %
|
||
|
||
||T1||/||T2|| : 4.9979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.950237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.057403 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.058821 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.050011 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.045536 |
|
||
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | 0.040068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.196113
|
||
|
||
Printed all double excitations greater than 0.039239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9317 %
|
||
|
||
Double Excitation Contribution : 4.0683 %
|
||
|
||
||T1||/||T2|| : 4.8560
|
||
|
||
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 | 31 | | 0.847609 |
|
||
| 5 2 | 2 1 | 32 | | -0.446604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.078638 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.046256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.195889
|
||
|
||
Printed all double excitations greater than 0.040340
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5706050395 15.5269529611
|
||
2 0.7535076023 20.5039848722
|
||
3 0.7907238603 21.5166907670
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.609516040127659
|
||
@@ 6 2 -198.426613477264397
|
||
@@ 6 3 -198.389397219283978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4148 % / 0.8254 %
|
||
|
||
||T1||/||T2|| : 8.9236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.979804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.029443 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.028296 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.025317 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.023196 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.022450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198756
|
||
|
||
|
||
Printed all double excitations greater than 0.022273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4081 % / 0.8957 %
|
||
|
||
||T1||/||T2|| : 8.7005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.942473 |
|
||
| 5 2 | 1 1 | 31 | | 0.278660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.028372 |
|
||
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | 0.025707 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.027444 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.024637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198692
|
||
|
||
|
||
Printed all double excitations greater than 0.022837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3998 % / 0.8751 %
|
||
|
||
||T1||/||T2|| : 8.7997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.259929 |
|
||
| 5 2 | 1 1 | 31 | | 0.785619 |
|
||
| 5 2 | 2 1 | 32 | | -0.527495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.028823 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.036323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198721
|
||
|
||
|
||
Printed all double excitations greater than 0.022583
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5835782160 15.8799710509
|
||
2 0.7570939771 20.6015750952
|
||
3 0.8353692561 22.7315537853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.596542863644032
|
||
@@ 7 2 -198.423027102449851
|
||
@@ 7 3 -198.344751823484813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3285 %
|
||
|
||
Double Excitation Contribution : 3.6715 %
|
||
|
||
||T1||/||T2|| : 5.1222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.966966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.059083 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.043206 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.056607 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.039755 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.045493 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.046268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.196294
|
||
|
||
Printed all double excitations greater than 0.038322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1507 %
|
||
|
||
Double Excitation Contribution : 3.8493 %
|
||
|
||
||T1||/||T2|| : 4.9979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.950237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.057403 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.050011 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.058821 |
|
||
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | 0.040068 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.045536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.196113
|
||
|
||
Printed all double excitations greater than 0.039239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9317 %
|
||
|
||
Double Excitation Contribution : 4.0683 %
|
||
|
||
||T1||/||T2|| : 4.8560
|
||
|
||
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 | 39 | | 0.847609 |
|
||
| 5 3 | 2 1 | 40 | | -0.446604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.078638 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.046256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.195889
|
||
|
||
Printed all double excitations greater than 0.040340
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5706050395 15.5269529611
|
||
2 0.7535076023 20.5039848722
|
||
3 0.7907238603 21.5166907670
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.609516040127687
|
||
@@ 7 2 -198.426613477264397
|
||
@@ 7 3 -198.389397219283950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4148 % / 0.8254 %
|
||
|
||
||T1||/||T2|| : 8.9236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.979804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.029443 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.028296 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.025317 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.022450 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.023196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198756
|
||
|
||
|
||
Printed all double excitations greater than 0.022273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4081 % / 0.8957 %
|
||
|
||
||T1||/||T2|| : 8.7005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.942473 |
|
||
| 5 3 | 1 1 | 39 | | 0.278660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.028372 |
|
||
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | 0.025707 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.024637 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.027444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198692
|
||
|
||
|
||
Printed all double excitations greater than 0.022837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3998 % / 0.8751 %
|
||
|
||
||T1||/||T2|| : 8.7997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.259929 |
|
||
| 5 3 | 1 1 | 39 | | 0.785619 |
|
||
| 5 3 | 2 1 | 40 | | -0.527495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.028823 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.036323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198721
|
||
|
||
|
||
Printed all double excitations greater than 0.022583
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6774435983 18.4341780348
|
||
2 0.6804211073 18.5152001750
|
||
3 1.1957060100 32.5368156399
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.502677481264328
|
||
@@ 8 2 -198.499699972309799
|
||
@@ 8 3 -197.984415069609810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4530 %
|
||
|
||
Double Excitation Contribution : 3.5470 %
|
||
|
||
||T1||/||T2|| : 5.2147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.692332 |
|
||
| 3 6 | 1 1 | 55 | | 0.692320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.042878 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.042879 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.038249 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.038250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196421
|
||
|
||
Printed all double excitations greater than 0.037667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5655 %
|
||
|
||
Double Excitation Contribution : 3.4345 %
|
||
|
||
||T1||/||T2|| : 5.3025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.692556 |
|
||
| 3 6 | 1 1 | 55 | | -0.692552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.042901 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.042901 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.038036 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.038036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.196536
|
||
|
||
Printed all double excitations greater than 0.037065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8773 %
|
||
|
||
Double Excitation Contribution : 5.1227 %
|
||
|
||
||T1||/||T2|| : 4.3036
|
||
|
||
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 | 32 | | 0.686775 |
|
||
| 7 2 | 1 1 | 17 | | 0.686861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | -0.063788 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | -0.063778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194810
|
||
|
||
Printed all double excitations greater than 0.045267
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6661724067 18.1274733082
|
||
2 0.6811650830 18.5354447829
|
||
3 1.1887031405 32.3462578676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.513948672920321
|
||
@@ 8 2 -198.498955996636226
|
||
@@ 8 3 -197.991417939100245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3958 % / 0.8171 %
|
||
|
||
||T1||/||T2|| : 9.0249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.699205 |
|
||
| 3 6 | 1 1 | 55 | | 0.699241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.007294 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.007293 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008187 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008187 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.021392 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.021390 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006785 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005656 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005338 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.007560 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.005656 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005337 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.007559 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006786 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.009102 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007468 |
|
||
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004781 |
|
||
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004781 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.006047 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007469 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.009102 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.007806 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007805 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.009294 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007744 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008045 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010361 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.008318 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008225 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005917 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.007061 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.015789 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.008045 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.008319 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010360 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.005918 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.007062 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008224 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007745 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.008046 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008179 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009294 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | 0.004898 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.008214 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | -0.005643 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020639 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005823 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005101 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004876 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007125 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004833 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004856 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.004734 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004888 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.004547 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.004646 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.006708 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.004499 |
|
||
| 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.004897 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.008214 |
|
||
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | -0.005642 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020637 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005822 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005101 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.007125 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004833 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004876 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.004735 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004889 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.004856 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.004646 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.004546 |
|
||
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.004499 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.006046 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.014010 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007380 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.004979 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.008361 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.005860 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.009123 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007561 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.010907 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.007017 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007193 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.018454 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.007915 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.005390 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006362 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.015789 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.016706 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.008045 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007186 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.014585 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.008179 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.007770 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | 0.005390 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006362 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.018452 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007915 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.014009 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007380 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.014585 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007770 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.004979 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008360 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.005860 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009122 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007561 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.010906 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007017 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007192 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.016704 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198783
|
||
|
||
|
||
Printed all double excitations greater than 0.004405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4189 % / 0.8753 %
|
||
|
||
||T1||/||T2|| : 8.7331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700228 |
|
||
| 3 6 | 1 1 | 55 | | -0.700204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007375 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.007375 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008280 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008280 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.021697 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.021698 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006851 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.006045 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.005752 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.007711 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006044 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005752 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.007711 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006851 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.009291 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.007599 |
|
||
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004830 |
|
||
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004830 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.006265 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.007598 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.009291 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007900 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007901 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009433 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.008226 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008279 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012476 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.009832 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008377 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006795 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006801 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016549 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.008593 |
|
||
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004696 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.009832 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012476 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006795 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006801 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008377 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.008226 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.008279 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008305 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009433 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | -0.004953 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.008356 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | 0.005707 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020942 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005878 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005158 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004892 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007220 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004892 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.004783 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004940 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.004589 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.004588 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.005711 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.004581 |
|
||
| 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.004953 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.008356 |
|
||
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | -0.005707 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020943 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005878 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005159 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.007219 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004892 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004892 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | -0.004783 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004940 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.004589 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.004589 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.004581 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.006265 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.014206 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007427 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005024 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008452 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.005917 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009248 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007664 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.011044 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007099 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007280 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.018834 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008003 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.005440 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006417 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016549 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.017476 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008593 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006978 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.016850 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008305 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007906 |
|
||
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004696 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | 0.005440 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006417 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.018835 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008003 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.014206 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007427 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.016850 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007906 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005024 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008453 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.005918 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009248 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007664 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011045 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007099 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007280 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.017477 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.004551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6151 % / 1.2476 %
|
||
|
||
||T1||/||T2|| : 7.2585
|
||
|
||
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 | 32 | | 0.697421 |
|
||
| 7 2 | 1 1 | 17 | | 0.697511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.030268 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.032262 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.030264 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.032257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198129
|
||
|
||
|
||
Printed all double excitations greater than 0.027296
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.1801210795968586
|
||
Iter. 1: Coupled cluster CCSD energy : -199.1741959365671448
|
||
Iter. 2: Coupled cluster CCSD energy : -199.1796845990803888
|
||
Iter. 3: Coupled cluster CCSD energy : -199.1802272232987718
|
||
Iter. 4: Coupled cluster CCSD energy : -199.1802251435542530
|
||
Iter. 5: Coupled cluster CCSD energy : -199.1802451368818936
|
||
Iter. 6: Coupled cluster CCSD energy : -199.1802414103381409
|
||
Iter. 7: Coupled cluster CCSD energy : -199.1802407839716693
|
||
Iter. 8: Coupled cluster CCSD energy : -199.1802406497601794
|
||
Iter. 9: Coupled cluster CCSD energy : -199.1802405793827404
|
||
Iter. 10: Coupled cluster CCSD energy : -199.1802405762704780
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.180240576270
|
||
Final 2-norm of the CC vector function: 3.62709431D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6399123921
|
||
|
||
Total RSTAR energy: -199.1801210796
|
||
|
||
Total CCSD energy: -199.1802405763
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54875
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8430319654 22.9400667119
|
||
2 0.9040290665 24.5998822656
|
||
3 0.9881987411 26.8902556200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.337208610866753
|
||
@@ 1 2 -198.276211509766711
|
||
@@ 1 3 -198.192041835166009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7270 %
|
||
|
||
Double Excitation Contribution : 3.2730 %
|
||
|
||
||T1||/||T2|| : 5.4363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.687036 |
|
||
| 7 7 | 1 1 | 128 | | 0.687036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038930 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038930 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.042463 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.042463 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.040235 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.040235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.196700
|
||
|
||
Printed all double excitations greater than 0.036183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0346 %
|
||
|
||
Double Excitation Contribution : 3.9654 %
|
||
|
||
||T1||/||T2|| : 4.9212
|
||
|
||
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 | | -0.212801 |
|
||
| 6 6 | 1 1 | 113 | | 0.661249 |
|
||
| 7 7 | 1 1 | 128 | | 0.661249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.040723 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.061151 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.040723 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | -0.044205 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.195995
|
||
|
||
Printed all double excitations greater than 0.039826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6019 %
|
||
|
||
Double Excitation Contribution : 3.3981 %
|
||
|
||
||T1||/||T2|| : 5.3318
|
||
|
||
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 | | 0.928810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.039572 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.042844 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.042844 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | -0.057256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9334
|
||
|
||
Printed all single excitations greater than 0.196573
|
||
|
||
Printed all double excitations greater than 0.036868
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8015542906 21.8114017654
|
||
2 0.8283740972 22.5412058277
|
||
3 0.9488138382 25.8185378938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.378686285718487
|
||
@@ 1 2 -198.351866479098135
|
||
@@ 1 3 -198.231426738113299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3868 % / 0.5005 %
|
||
|
||
||T1||/||T2|| : 10.5689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.663626 |
|
||
| 7 7 | 1 1 | 128 | | 0.663626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.026656 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | 0.019038 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | 0.019038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2783 % / 0.7673 %
|
||
|
||
||T1||/||T2|| : 9.7282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.687804 |
|
||
| 7 7 | 1 1 | 128 | | -0.687804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.032916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3149 % / 0.7919 %
|
||
|
||
||T1||/||T2|| : 9.4527
|
||
|
||
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 | | 0.955043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.022618 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.022618 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | 0.032788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021041
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4827295744 13.1357399186
|
||
2 0.7191764341 19.5697862639
|
||
3 0.9559254416 26.0120544667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.697511001866019
|
||
@@ 2 2 -198.461064142139435
|
||
@@ 2 3 -198.224315134696667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9169 %
|
||
|
||
Double Excitation Contribution : 3.0831 %
|
||
|
||
||T1||/||T2|| : 5.6067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.866167 |
|
||
| 5 6 | 2 1 | 82 | | -0.452432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.053488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196893
|
||
|
||
Printed all double excitations greater than 0.035117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3271 %
|
||
|
||
Double Excitation Contribution : 3.6729 %
|
||
|
||
||T1||/||T2|| : 5.1212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.439487 |
|
||
| 5 6 | 2 1 | 82 | | 0.864010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.045376 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.038708 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.058035 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.056152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.196293
|
||
|
||
Printed all double excitations greater than 0.038329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7861 %
|
||
|
||
Double Excitation Contribution : 5.2139 %
|
||
|
||
||T1||/||T2|| : 4.2638
|
||
|
||
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 | | 0.954003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.049405 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.050261 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.047302 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.100387 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.048863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.194716
|
||
|
||
Printed all double excitations greater than 0.045668
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4285235803 11.6607197877
|
||
2 0.6942143307 18.8905328767
|
||
3 0.9318621899 25.3572600814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.751716995927438
|
||
@@ 2 2 -198.486026245570429
|
||
@@ 2 3 -198.248378386324589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2355 % / 0.7142 %
|
||
|
||
||T1||/||T2|| : 10.2121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.824539 |
|
||
| 5 6 | 2 1 | 82 | | -0.539628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.025865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3169 % / 0.8875 %
|
||
|
||
||T1||/||T2|| : 9.0570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.526197 |
|
||
| 5 6 | 2 1 | 82 | | 0.822370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.024566 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.022529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4662 % / 1.2162 %
|
||
|
||
||T1||/||T2|| : 7.6445
|
||
|
||
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 | | 0.941548 |
|
||
| 1 2 | 2 1 | 32 | | -0.205001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.037581 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.050072 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.027621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198310
|
||
|
||
|
||
Printed all double excitations greater than 0.025942
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4827295744 13.1357399186
|
||
2 0.7191764341 19.5697862639
|
||
3 0.9559254416 26.0120544667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.697511001865990
|
||
@@ 3 2 -198.461064142139406
|
||
@@ 3 3 -198.224315134696667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9169 %
|
||
|
||
Double Excitation Contribution : 3.0831 %
|
||
|
||
||T1||/||T2|| : 5.6067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.866167 |
|
||
| 5 7 | 2 1 | 90 | | -0.452432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.053488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196893
|
||
|
||
Printed all double excitations greater than 0.035117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3271 %
|
||
|
||
Double Excitation Contribution : 3.6729 %
|
||
|
||
||T1||/||T2|| : 5.1212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.439487 |
|
||
| 5 7 | 2 1 | 90 | | 0.864010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.038708 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.045376 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.058035 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.056152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.196293
|
||
|
||
Printed all double excitations greater than 0.038329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7861 %
|
||
|
||
Double Excitation Contribution : 5.2139 %
|
||
|
||
||T1||/||T2|| : 4.2638
|
||
|
||
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 | | 0.954003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.049405 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.050261 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.047302 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.100387 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.048863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.194716
|
||
|
||
Printed all double excitations greater than 0.045668
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4285235803 11.6607197877
|
||
2 0.6942143307 18.8905328767
|
||
3 0.9318621899 25.3572600814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.751716995927410
|
||
@@ 3 2 -198.486026245570400
|
||
@@ 3 3 -198.248378386324589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2355 % / 0.7142 %
|
||
|
||
||T1||/||T2|| : 10.2121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.824539 |
|
||
| 5 7 | 2 1 | 90 | | -0.539628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.025865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3169 % / 0.8875 %
|
||
|
||
||T1||/||T2|| : 9.0570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.526197 |
|
||
| 5 7 | 2 1 | 90 | | 0.822370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.024566 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.022529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4662 % / 1.2162 %
|
||
|
||
||T1||/||T2|| : 7.6445
|
||
|
||
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 | | 0.941548 |
|
||
| 1 3 | 2 1 | 40 | | -0.205001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.037581 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.050072 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.027621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198310
|
||
|
||
|
||
Printed all double excitations greater than 0.025942
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8430321960 22.9400729866
|
||
2 0.8438314637 22.9618221672
|
||
3 1.0435485158 28.3963996052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.337208380274575
|
||
@@ 4 2 -198.336409112571062
|
||
@@ 4 3 -198.136692060470750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2868 %
|
||
|
||
Double Excitation Contribution : 3.7132 %
|
||
|
||
||T1||/||T2|| : 5.0923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.685471 |
|
||
| 7 6 | 1 1 | 55 | | 0.685471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044438 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.040294 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.044438 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.040294 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | -0.040144 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.040144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.196252
|
||
|
||
Printed all double excitations greater than 0.038539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6764 %
|
||
|
||
Double Excitation Contribution : 3.3236 %
|
||
|
||
||T1||/||T2|| : 5.3933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.685787 |
|
||
| 7 6 | 1 1 | 55 | | 0.685785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.038025 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.038025 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.038025 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.038025 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.040008 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.040008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.196648
|
||
|
||
Printed all double excitations greater than 0.036462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6742 %
|
||
|
||
Double Excitation Contribution : 5.3258 %
|
||
|
||
||T1||/||T2|| : 4.2162
|
||
|
||
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 | | 0.681012 |
|
||
| 3 2 | 1 1 | 17 | | 0.680893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | -0.071790 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | -0.071804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.194601
|
||
|
||
Printed all double excitations greater than 0.046155
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8283727451 22.5411690361
|
||
2 0.8433962189 22.9499785528
|
||
3 1.0369073437 28.2156841202
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.351867831165094
|
||
@@ 4 2 -198.336844357404914
|
||
@@ 4 3 -198.143333232545842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2783 % / 0.7673 %
|
||
|
||
||T1||/||T2|| : 9.7282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.687804 |
|
||
| 7 6 | 1 1 | 55 | | 0.687803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005218 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004812 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004719 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004543 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005218 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004719 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004543 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004812 |
|
||
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004158 |
|
||
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005119 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005111 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005111 |
|
||
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004158 |
|
||
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005119 |
|
||
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004093 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006131 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004537 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004537 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006131 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.010784 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.013429 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006645 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006753 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005099 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005537 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.011027 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004327 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006607 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007704 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011467 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006121 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.007831 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.017846 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008889 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005253 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.006873 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.015067 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007285 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007514 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005202 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015230 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008008 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007991 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005253 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.006873 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.017846 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008889 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.010784 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.013429 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006645 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006753 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.005202 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015230 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008008 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007991 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005099 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005537 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.011027 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004327 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006607 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007285 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.007704 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.011467 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.006121 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.007831 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.015067 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007514 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.007483 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.007359 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.017331 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.019906 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005014 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006681 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.006936 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006293 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005902 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.005981 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007247 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006078 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.009726 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007843 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007917 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.007483 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.007359 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.017331 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.019906 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005014 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006681 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.009726 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007843 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007917 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006039 |
|
||
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004391 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.006936 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006293 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005902 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.005981 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007247 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006078 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006039 |
|
||
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004391 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.004489 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.004489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.004090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2939 % / 0.9017 %
|
||
|
||
||T1||/||T2|| : 9.0908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.693413 |
|
||
| 7 6 | 1 1 | 55 | | 0.693412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005364 |
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.004812 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004768 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.004926 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004768 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005364 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004926 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004768 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004768 |
|
||
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005429 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.004812 |
|
||
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.005429 |
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.006139 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.013233 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.013232 |
|
||
| 8 5 6 6 | 2 10 1 1 | 82 90 | (-) 10406 | 0.010560 |
|
||
| 8 5 6 6 | 3 10 1 1 | 83 90 | (-) 10407 | 0.006229 |
|
||
| 8 5 6 6 | 2 11 1 1 | 82 91 | (-) 10522 | 0.006229 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006328 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.005224 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.005224 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.006328 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.010845 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.013698 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006736 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006751 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005203 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005358 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.011144 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.006767 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007650 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011650 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006069 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.007870 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021187 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009184 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005235 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.006890 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.016248 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.008072 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007431 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.005067 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.015808 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008264 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008096 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005235 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006890 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.021187 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.009184 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.010845 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.013698 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.006736 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.006751 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.005067 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.015808 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.008264 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.008096 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.005203 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005358 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.011144 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006767 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.008072 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.007650 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.011650 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.006069 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.007870 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.016248 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007431 |
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.005146 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.007757 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.007567 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.017717 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.020325 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.005053 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006747 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.007406 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.006239 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.005742 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006135 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007374 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006245 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.010341 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.008054 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008120 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.007757 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.007567 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.017717 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.020325 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005053 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006747 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.010341 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008054 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008120 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.007711 |
|
||
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004534 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.007406 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006239 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005742 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.006135 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.007374 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.006245 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.007711 |
|
||
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004534 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005363 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.005363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.004374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4997 % / 1.2425 %
|
||
|
||
||T1||/||T2|| : 7.5099
|
||
|
||
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 | | 0.687084 |
|
||
| 3 2 | 1 1 | 17 | | 0.687145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.029560 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | 0.029558 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | 0.037403 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | 0.037400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198250
|
||
|
||
|
||
Printed all double excitations greater than 0.026399
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6837469837 18.6057018765
|
||
2 0.7069538593 19.2371930830
|
||
3 0.8959731332 24.3806691697
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.496493592545278
|
||
@@ 5 2 -198.473286717010239
|
||
@@ 5 3 -198.284267443054802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5400 %
|
||
|
||
Double Excitation Contribution : 3.4600 %
|
||
|
||
||T1||/||T2|| : 5.2822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.692115 |
|
||
| 3 7 | 1 1 | 129 | | -0.692115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.041494 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.041494 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.054425 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.042928 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.054425 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.042928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.196510
|
||
|
||
Printed all double excitations greater than 0.037202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3143 %
|
||
|
||
Double Excitation Contribution : 3.6857 %
|
||
|
||
||T1||/||T2|| : 5.1120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.674397 |
|
||
| 3 7 | 1 1 | 129 | | 0.674397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.042567 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.042567 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052455 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.038455 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.040028 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.038455 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.052455 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.040028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.196280
|
||
|
||
Printed all double excitations greater than 0.038396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4230 %
|
||
|
||
Double Excitation Contribution : 3.5770 %
|
||
|
||
||T1||/||T2|| : 5.1920
|
||
|
||
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 | | 0.928263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.077274 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.050933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9329
|
||
|
||
Printed all single excitations greater than 0.196390
|
||
|
||
Printed all double excitations greater than 0.037826
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6500242165 17.6880587004
|
||
2 0.6718764206 18.2826874215
|
||
3 0.7817793185 21.2732974035
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.530216359790671
|
||
@@ 5 2 -198.508364155709302
|
||
@@ 5 3 -198.398461257755201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3406 % / 0.6515 %
|
||
|
||
||T1||/||T2|| : 9.9902
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.693723 |
|
||
| 3 7 | 1 1 | 129 | | 0.693723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.020445 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.020445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.199006
|
||
|
||
|
||
Printed all double excitations greater than 0.019920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2990 % / 0.7931 %
|
||
|
||
||T1||/||T2|| : 9.5169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.698968 |
|
||
| 3 7 | 1 1 | 129 | | 0.698968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021023 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.021023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1988 % / 0.6056 %
|
||
|
||
||T1||/||T2|| : 11.1047
|
||
|
||
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 | | 0.799588 |
|
||
| 5 1 | 2 2 | 30 | | -0.577323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.019185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199194
|
||
|
||
|
||
Printed all double excitations greater than 0.017938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5901284369 16.0582116310
|
||
2 0.7634829824 20.7754287717
|
||
3 0.8343197787 22.7029960532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.590112139321292
|
||
@@ 6 2 -198.416757593877804
|
||
@@ 6 3 -198.345920797533978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3654 %
|
||
|
||
Double Excitation Contribution : 3.6346 %
|
||
|
||
||T1||/||T2|| : 5.1491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.965600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.057397 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.040095 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.058389 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.043400 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.043575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.196332
|
||
|
||
Printed all double excitations greater than 0.038129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0837 %
|
||
|
||
Double Excitation Contribution : 3.9163 %
|
||
|
||
||T1||/||T2|| : 4.9532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.940003 |
|
||
| 5 2 | 1 1 | 31 | | 0.224533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.054019 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.057877 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.045414 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.042855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.196045
|
||
|
||
Printed all double excitations greater than 0.039580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6908 %
|
||
|
||
Double Excitation Contribution : 5.3092 %
|
||
|
||
||T1||/||T2|| : 4.2232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.214999 |
|
||
| 5 2 | 1 1 | 31 | | 0.808151 |
|
||
| 5 2 | 2 1 | 32 | | -0.480590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.052582 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.092424 |
|
||
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.052124 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.055851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.194618
|
||
|
||
Printed all double excitations greater than 0.046084
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5762796562 15.6813671371
|
||
2 0.7585540524 20.6413057650
|
||
3 0.7903078617 21.5053708685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.603960920076531
|
||
@@ 6 2 -198.421686523829720
|
||
@@ 6 3 -198.389932714584944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3203 % / 0.8105 %
|
||
|
||
||T1||/||T2|| : 9.3506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.978492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.028942 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.024913 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.025573 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.022366 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.023314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198866
|
||
|
||
|
||
Printed all double excitations greater than 0.021268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2958 % / 0.9187 %
|
||
|
||
||T1||/||T2|| : 9.0189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.916472 |
|
||
| 5 2 | 1 1 | 31 | | 0.343387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.026932 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.026070 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.022297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3304 % / 1.0914 %
|
||
|
||
||T1||/||T2|| : 8.3268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.359003 |
|
||
| 5 2 | 1 1 | 31 | | 0.729625 |
|
||
| 5 2 | 2 1 | 32 | | -0.544476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.024762 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.042232 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.024232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198573
|
||
|
||
|
||
Printed all double excitations greater than 0.023848
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5901284369 16.0582116310
|
||
2 0.7634829824 20.7754287717
|
||
3 0.8343197787 22.7029960532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.590112139321235
|
||
@@ 7 2 -198.416757593877776
|
||
@@ 7 3 -198.345920797533978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3654 %
|
||
|
||
Double Excitation Contribution : 3.6346 %
|
||
|
||
||T1||/||T2|| : 5.1491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.965600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.057397 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.040095 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.058389 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.043575 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.043400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.196332
|
||
|
||
Printed all double excitations greater than 0.038129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0837 %
|
||
|
||
Double Excitation Contribution : 3.9163 %
|
||
|
||
||T1||/||T2|| : 4.9532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.940003 |
|
||
| 5 3 | 1 1 | 39 | | 0.224533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.054019 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.045414 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.057877 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.042855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.196045
|
||
|
||
Printed all double excitations greater than 0.039580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6908 %
|
||
|
||
Double Excitation Contribution : 5.3092 %
|
||
|
||
||T1||/||T2|| : 4.2232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.214999 |
|
||
| 5 3 | 1 1 | 39 | | 0.808151 |
|
||
| 5 3 | 2 1 | 40 | | -0.480590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.052582 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.092424 |
|
||
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.052124 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.055851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.194618
|
||
|
||
Printed all double excitations greater than 0.046084
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5762796562 15.6813671371
|
||
2 0.7585540524 20.6413057650
|
||
3 0.7903078617 21.5053708685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.603960920076503
|
||
@@ 7 2 -198.421686523829692
|
||
@@ 7 3 -198.389932714584944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3203 % / 0.8105 %
|
||
|
||
||T1||/||T2|| : 9.3506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.978492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.028942 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.024913 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.025573 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.023314 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.022366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198866
|
||
|
||
|
||
Printed all double excitations greater than 0.021268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2958 % / 0.9187 %
|
||
|
||
||T1||/||T2|| : 9.0189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.916472 |
|
||
| 5 3 | 1 1 | 39 | | 0.343387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.026932 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.022297 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.026070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3304 % / 1.0914 %
|
||
|
||
||T1||/||T2|| : 8.3268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.359003 |
|
||
| 5 3 | 1 1 | 39 | | 0.729625 |
|
||
| 5 3 | 2 1 | 40 | | -0.544476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.024762 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.042232 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.024232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198573
|
||
|
||
|
||
Printed all double excitations greater than 0.023848
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6837468504 18.6056982489
|
||
2 0.6869291087 18.6922919021
|
||
3 1.2048163849 32.7847215519
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.496493725860404
|
||
@@ 8 2 -198.493311467561824
|
||
@@ 8 3 -197.975424191371928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5399 %
|
||
|
||
Double Excitation Contribution : 3.4601 %
|
||
|
||
||T1||/||T2|| : 5.2822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.692115 |
|
||
| 3 6 | 1 1 | 55 | | 0.692115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.041494 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.041494 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.038838 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.038838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196509
|
||
|
||
Printed all double excitations greater than 0.037202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6808 %
|
||
|
||
Double Excitation Contribution : 3.3192 %
|
||
|
||
||T1||/||T2|| : 5.3970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.692438 |
|
||
| 3 6 | 1 1 | 55 | | -0.692438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.041475 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.041475 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.038288 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.038288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196653
|
||
|
||
Printed all double excitations greater than 0.036437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7667 %
|
||
|
||
Double Excitation Contribution : 5.2333 %
|
||
|
||
||T1||/||T2|| : 4.2554
|
||
|
||
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 | 32 | | 0.685787 |
|
||
| 7 2 | 1 1 | 17 | | 0.685861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | -0.071256 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | -0.071249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.194696
|
||
|
||
Printed all double excitations greater than 0.045753
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6718768027 18.2826978200
|
||
2 0.6874585491 18.7066987080
|
||
3 1.1971027510 32.5748228966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.508363773569869
|
||
@@ 8 2 -198.492782027169625
|
||
@@ 8 3 -197.983137825258325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2990 % / 0.7931 %
|
||
|
||
||T1||/||T2|| : 9.5168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.698969 |
|
||
| 3 6 | 1 1 | 55 | | 0.698969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.021024 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.021024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198905
|
||
|
||
|
||
Printed all double excitations greater than 0.020901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3182 % / 0.8447 %
|
||
|
||
||T1||/||T2|| : 9.2192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700098 |
|
||
| 3 6 | 1 1 | 55 | | -0.700098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.006448 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006448 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.007823 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.007823 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.021065 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.021065 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006829 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005474 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.005372 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.008091 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.005474 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005372 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.008091 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.004889 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.004889 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006829 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007219 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005161 |
|
||
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004578 |
|
||
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004578 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005161 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007219 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.006473 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006473 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008231 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006741 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.006723 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.010833 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006573 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008280 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005075 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005751 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.013395 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007173 |
|
||
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004329 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.006573 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010833 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005075 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005751 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008280 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.006741 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.006723 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007407 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008231 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.008168 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | 0.004394 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.018394 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005107 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005418 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004856 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005198 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004856 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004355 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005171 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005195 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004475 |
|
||
| 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | -0.004355 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005032 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.004421 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005032 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.007910 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.006702 |
|
||
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.004622 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.008168 |
|
||
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | -0.004394 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.018394 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005107 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005418 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005198 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004856 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004856 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.005171 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.005195 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004475 |
|
||
| 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | -0.004355 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | 0.004355 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.004421 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005032 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005032 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.006702 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.012773 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007167 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005484 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009302 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006502 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.007716 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.006670 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.011351 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.005752 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.006039 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.018987 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008428 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.004320 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.005903 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.013395 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.016508 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007173 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006644 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.017033 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007407 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008273 |
|
||
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004329 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | 0.004320 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.005903 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.018987 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008428 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.012773 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007167 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017033 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008273 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005484 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009302 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006502 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.007716 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006670 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011351 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.005752 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006039 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.016508 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.198834
|
||
|
||
|
||
Printed all double excitations greater than 0.004313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4815 % / 1.3383 %
|
||
|
||
||T1||/||T2|| : 7.3453
|
||
|
||
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 | 32 | | 0.696892 |
|
||
| 7 2 | 1 1 | 17 | | 0.696908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.028806 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.036486 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.028806 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.036485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.198172
|
||
|
||
|
||
Printed all double excitations greater than 0.026979
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.1802405762704780
|
||
Iter. 1: Coupled cluster CC3 energy : -199.1948305785178377
|
||
Iter. 2: Coupled cluster CC3 energy : -199.1944468338568015
|
||
Iter. 3: Coupled cluster CC3 energy : -199.1946834229667616
|
||
Iter. 4: Coupled cluster CC3 energy : -199.1947156964741907
|
||
Iter. 5: Coupled cluster CC3 energy : -199.1947054641218529
|
||
Iter. 6: Coupled cluster CC3 energy : -199.1947064603016884
|
||
Iter. 7: Coupled cluster CC3 energy : -199.1947064572277100
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.194706457228
|
||
Final 2-norm of the CC vector function: 7.71841748D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6399123921
|
||
|
||
Total RSTAR energy: -199.1802405763
|
||
|
||
Total CC3 energy: -199.1947064572
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54875
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.988199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8440019974 22.9664626262
|
||
2 0.9034433271 24.5839434845
|
||
3 0.9868502181 26.8535604433
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.350704459791046
|
||
@@ 1 2 -198.291263130171359
|
||
@@ 1 3 -198.207856239095150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4337 %
|
||
|
||
Double Excitation Contribution : 4.5663 %
|
||
|
||
||T1||/||T2|| : 4.5716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.682434 |
|
||
| 7 7 | 1 1 | 128 | | 0.682434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.044957 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.044957 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051470 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051470 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.049284 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.049284 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.044607 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.195380
|
||
|
||
Printed all double excitations greater than 0.042738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5368 %
|
||
|
||
Double Excitation Contribution : 6.4632 %
|
||
|
||
||T1||/||T2|| : 3.8042
|
||
|
||
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 | | -0.209061 |
|
||
| 6 6 | 1 1 | 113 | | 0.652070 |
|
||
| 7 7 | 1 1 | 128 | | 0.652070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.078841 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.074252 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.074252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.193429
|
||
|
||
Printed all double excitations greater than 0.050846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5575 %
|
||
|
||
Double Excitation Contribution : 4.4425 %
|
||
|
||
||T1||/||T2|| : 4.6379
|
||
|
||
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 | | 0.925495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.045907 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.054323 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.054323 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | -0.063645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9320
|
||
|
||
Printed all single excitations greater than 0.195507
|
||
|
||
Printed all double excitations greater than 0.042155
|
||
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= 0.986850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.843999 22.966382
|
||
2 0.903439 24.583836
|
||
3 0.986848 26.853488
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.207858891547858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4337 %
|
||
|
||
Double Excitation Contribution : 4.5663 %
|
||
|
||
||T1||/||T2|| : 4.5716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.682434 |
|
||
| 7 7 | 1 1 | 128 | | 0.682434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.044957 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.044957 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051470 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051470 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.049284 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.049284 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.044607 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.195380
|
||
|
||
Printed all double excitations greater than 0.042738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5368 %
|
||
|
||
Double Excitation Contribution : 6.4632 %
|
||
|
||
||T1||/||T2|| : 3.8042
|
||
|
||
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 | | -0.209054 |
|
||
| 6 6 | 1 1 | 113 | | 0.652071 |
|
||
| 7 7 | 1 1 | 128 | | 0.652071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.078841 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.074252 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.074252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.193429
|
||
|
||
Printed all double excitations greater than 0.050846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5575 %
|
||
|
||
Double Excitation Contribution : 4.4425 %
|
||
|
||
||T1||/||T2|| : 4.6379
|
||
|
||
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 | | 0.925496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.045907 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.054323 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.054323 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | -0.063645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9320
|
||
|
||
Printed all single excitations greater than 0.195507
|
||
|
||
Printed all double excitations greater than 0.042155
|
||
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= 0.903439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.843916 22.964114
|
||
2 0.903354 24.581514
|
||
|
||
Converged root to diff. 0.000085 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.291352422431288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4765 %
|
||
|
||
Double Excitation Contribution : 4.5235 %
|
||
|
||
||T1||/||T2|| : 4.5942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.682584 |
|
||
| 7 7 | 1 1 | 128 | | 0.682584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.044806 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.044806 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051215 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051215 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.048433 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.048433 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.044534 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195424
|
||
|
||
Printed all double excitations greater than 0.042537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6388 %
|
||
|
||
Double Excitation Contribution : 6.3612 %
|
||
|
||
||T1||/||T2|| : 3.8367
|
||
|
||
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 | | -0.208903 |
|
||
| 6 6 | 1 1 | 113 | | 0.652529 |
|
||
| 7 7 | 1 1 | 128 | | 0.652529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.078309 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.072634 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.072634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.193534
|
||
|
||
Printed all double excitations greater than 0.050443
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.843916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.843859 22.962581
|
||
|
||
Converged root to diff. 0.000056 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.350847116722321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5049 %
|
||
|
||
Double Excitation Contribution : 4.4951 %
|
||
|
||
||T1||/||T2|| : 4.6094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.682690 |
|
||
| 7 7 | 1 1 | 128 | | 0.682690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.044696 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.044696 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051040 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051040 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.047862 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.047862 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.044485 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.044485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195453
|
||
|
||
Printed all double excitations greater than 0.042403
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.948814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8046067480 21.8944633584
|
||
2 0.8305674828 22.6008908858
|
||
3 0.9488665220 25.8199714949
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.390099709204435
|
||
@@ 1 2 -198.364138974462094
|
||
@@ 1 3 -198.245839935198973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5168 % / 0.6044 %
|
||
|
||
||T1||/||T2|| : 9.3908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.662936 |
|
||
| 7 7 | 1 1 | 128 | | 0.662936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9381
|
||
|
||
|
||
Printed all single excitations greater than 0.198876
|
||
|
||
|
||
Printed all double excitations greater than 0.021178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3551 % / 0.9822 %
|
||
|
||
||T1||/||T2|| : 8.5897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.686733 |
|
||
| 7 7 | 1 1 | 128 | | -0.686733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.041156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4163 % / 1.0190 %
|
||
|
||
||T1||/||T2|| : 8.2866
|
||
|
||
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 | | 0.954477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.028344 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.028344 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | 0.036701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.023962
|
||
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= 0.948867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804607 21.894468
|
||
2 0.830568 22.600896
|
||
3 0.948867 25.819976
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.245839775465868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5168 % / 0.6044 %
|
||
|
||
||T1||/||T2|| : 9.3908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.662936 |
|
||
| 7 7 | 1 1 | 128 | | 0.662936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9381
|
||
|
||
|
||
Printed all single excitations greater than 0.198876
|
||
|
||
|
||
Printed all double excitations greater than 0.021178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3551 % / 0.9822 %
|
||
|
||
||T1||/||T2|| : 8.5897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.686733 |
|
||
| 7 7 | 1 1 | 128 | | -0.686733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.041156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4163 % / 1.0190 %
|
||
|
||
||T1||/||T2|| : 8.2866
|
||
|
||
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 | | 0.954477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.028344 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.028344 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | 0.036701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.023962
|
||
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= 0.830568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804419 21.889368
|
||
2 0.830401 22.596371
|
||
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= 0.830401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804419 21.889354
|
||
2 0.830401 22.596356
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.364305619916195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5120 % / 0.6013 %
|
||
|
||
||T1||/||T2|| : 9.4244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.662987 |
|
||
| 7 7 | 1 1 | 128 | | 0.662987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.021103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3526 % / 0.9747 %
|
||
|
||
||T1||/||T2|| : 8.6223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.686786 |
|
||
| 7 7 | 1 1 | 128 | | -0.686786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.040845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023041
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.804419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804386 21.888454
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.390320548623578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5111 % / 0.6007 %
|
||
|
||
||T1||/||T2|| : 9.4313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.662997 |
|
||
| 7 7 | 1 1 | 128 | | 0.662997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
|
||
Printed all single excitations greater than 0.198885
|
||
|
||
|
||
Printed all double excitations greater than 0.021088
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.955925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4829220273 13.1409768281
|
||
2 0.7184340839 19.5495858872
|
||
3 0.9537982816 25.9541715003
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.711784429936557
|
||
@@ 2 2 -198.476272373303686
|
||
@@ 2 3 -198.240908175594939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2630 %
|
||
|
||
Double Excitation Contribution : 3.7370 %
|
||
|
||
||T1||/||T2|| : 5.0754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.860365 |
|
||
| 5 6 | 2 1 | 82 | | -0.456106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.059620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196227
|
||
|
||
Printed all double excitations greater than 0.038663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1349 %
|
||
|
||
Double Excitation Contribution : 4.8651 %
|
||
|
||
||T1||/||T2|| : 4.4220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.442441 |
|
||
| 5 6 | 2 1 | 82 | | 0.855660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.061872 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.046606 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.045109 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045794 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.075687 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.062385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.195074
|
||
|
||
Printed all double excitations greater than 0.044114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6630 %
|
||
|
||
Double Excitation Contribution : 7.3370 %
|
||
|
||
||T1||/||T2|| : 3.5538
|
||
|
||
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 | | 0.944733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.058488 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.062188 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.064035 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.122926 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.067537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.192523
|
||
|
||
Printed all double excitations greater than 0.054174
|
||
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= 0.953798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482921 13.140938
|
||
2 0.718432 19.549528
|
||
3 0.953795 25.954071
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.240911860247252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2630 %
|
||
|
||
Double Excitation Contribution : 3.7370 %
|
||
|
||
||T1||/||T2|| : 5.0754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.860371 |
|
||
| 5 6 | 2 1 | 82 | | -0.456095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.059620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196227
|
||
|
||
Printed all double excitations greater than 0.038663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1349 %
|
||
|
||
Double Excitation Contribution : 4.8651 %
|
||
|
||
||T1||/||T2|| : 4.4221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.442422 |
|
||
| 5 6 | 2 1 | 82 | | 0.855670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.061871 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.046605 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.045108 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045793 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.075686 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.062386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.195074
|
||
|
||
Printed all double excitations greater than 0.044114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6630 %
|
||
|
||
Double Excitation Contribution : 7.3370 %
|
||
|
||
||T1||/||T2|| : 3.5538
|
||
|
||
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 | | 0.944733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | 0.058488 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.062189 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.064035 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.122926 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.067537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.192523
|
||
|
||
Printed all double excitations greater than 0.054174
|
||
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= 0.718432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482892 13.140158
|
||
2 0.718407 19.548853
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.476299312453051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3012 %
|
||
|
||
Double Excitation Contribution : 3.6988 %
|
||
|
||
||T1||/||T2|| : 5.1025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.861098 |
|
||
| 5 6 | 2 1 | 82 | | -0.455174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.059381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196266
|
||
|
||
Printed all double excitations greater than 0.038465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2254 %
|
||
|
||
Double Excitation Contribution : 4.7746 %
|
||
|
||
||T1||/||T2|| : 4.4659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.441218 |
|
||
| 5 6 | 2 1 | 82 | | 0.856824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.060401 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.045787 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.044264 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045280 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.074179 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.062225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.195167
|
||
|
||
Printed all double excitations greater than 0.043702
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.482892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482886 13.139999
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.711820362890450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3346 %
|
||
|
||
Double Excitation Contribution : 3.6654 %
|
||
|
||
||T1||/||T2|| : 5.1266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.861707 |
|
||
| 5 6 | 2 1 | 82 | | -0.454416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.059159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196300
|
||
|
||
Printed all double excitations greater than 0.038291
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.931862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4288862829 11.6705894258
|
||
2 0.6941278389 18.8881793145
|
||
3 0.9303062046 25.3149195658
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.765820174347738
|
||
@@ 2 2 -198.500578618349465
|
||
@@ 2 3 -198.264400252647079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2856 % / 0.8664 %
|
||
|
||
||T1||/||T2|| : 9.2632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.819900 |
|
||
| 5 6 | 2 1 | 82 | | -0.544630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.028866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4366 % / 1.1935 %
|
||
|
||
||T1||/||T2|| : 7.7684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.531696 |
|
||
| 5 6 | 2 1 | 82 | | 0.816204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027139 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.033356 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.026439 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198363
|
||
|
||
|
||
Printed all double excitations greater than 0.025535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6792 % / 1.7704 %
|
||
|
||
||T1||/||T2|| : 6.3105
|
||
|
||
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 | | 0.941087 |
|
||
| 1 2 | 2 1 | 32 | | -0.200359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.045673 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.031523 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.061301 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.040678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.197535
|
||
|
||
|
||
Printed all double excitations greater than 0.031303
|
||
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= 0.930306
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428884 11.670534
|
||
2 0.694123 18.888040
|
||
3 0.930300 25.314739
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.264406902265250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2856 % / 0.8664 %
|
||
|
||
||T1||/||T2|| : 9.2632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.819907 |
|
||
| 5 6 | 2 1 | 82 | | -0.544619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.028866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4366 % / 1.1935 %
|
||
|
||
||T1||/||T2|| : 7.7684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.531681 |
|
||
| 5 6 | 2 1 | 82 | | 0.816214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027139 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.033356 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.026439 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198363
|
||
|
||
|
||
Printed all double excitations greater than 0.025535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6792 % / 1.7704 %
|
||
|
||
||T1||/||T2|| : 6.3105
|
||
|
||
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 | | 0.941088 |
|
||
| 1 2 | 2 1 | 32 | | -0.200359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | 0.045673 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.031523 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.061301 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.040678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.197535
|
||
|
||
|
||
Printed all double excitations greater than 0.031303
|
||
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= 0.694123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428899 11.670924
|
||
2 0.694011 18.885006
|
||
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= 0.694011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428898 11.670920
|
||
2 0.694011 18.884997
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.500695549463416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2828 % / 0.8578 %
|
||
|
||
||T1||/||T2|| : 9.3098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.820574 |
|
||
| 5 6 | 2 1 | 82 | | -0.543745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.028742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4271 % / 1.1705 %
|
||
|
||
||T1||/||T2|| : 7.8483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.530514 |
|
||
| 5 6 | 2 1 | 82 | | 0.817198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.026426 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.032597 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.026015 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.025279
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428936 11.671933
|
||
|
||
Converged root to diff. -0.000037 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.765770793461229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2800 % / 0.8494 %
|
||
|
||
||T1||/||T2|| : 9.3565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.821203 |
|
||
| 5 6 | 2 1 | 82 | | -0.542924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.028622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021255
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.955925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4829220273 13.1409768281
|
||
2 0.7184340839 19.5495858872
|
||
3 0.9537982816 25.9541715003
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.711784429936557
|
||
@@ 3 2 -198.476272373303715
|
||
@@ 3 3 -198.240908175594939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2630 %
|
||
|
||
Double Excitation Contribution : 3.7370 %
|
||
|
||
||T1||/||T2|| : 5.0754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.860365 |
|
||
| 5 7 | 2 1 | 90 | | -0.456106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.059620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196227
|
||
|
||
Printed all double excitations greater than 0.038663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1349 %
|
||
|
||
Double Excitation Contribution : 4.8651 %
|
||
|
||
||T1||/||T2|| : 4.4220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.442441 |
|
||
| 5 7 | 2 1 | 90 | | 0.855660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.045109 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.046606 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045794 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.061872 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.075687 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.062385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.195074
|
||
|
||
Printed all double excitations greater than 0.044114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6630 %
|
||
|
||
Double Excitation Contribution : 7.3370 %
|
||
|
||
||T1||/||T2|| : 3.5538
|
||
|
||
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 | | 0.944733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.058488 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.062188 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.064035 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.122926 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.067537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.192523
|
||
|
||
Printed all double excitations greater than 0.054174
|
||
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= 0.953798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482921 13.140938
|
||
2 0.718432 19.549528
|
||
3 0.953795 25.954071
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.240911860247252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2630 %
|
||
|
||
Double Excitation Contribution : 3.7370 %
|
||
|
||
||T1||/||T2|| : 5.0754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.860371 |
|
||
| 5 7 | 2 1 | 90 | | -0.456095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.059620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196227
|
||
|
||
Printed all double excitations greater than 0.038663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1349 %
|
||
|
||
Double Excitation Contribution : 4.8651 %
|
||
|
||
||T1||/||T2|| : 4.4221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.442422 |
|
||
| 5 7 | 2 1 | 90 | | 0.855670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.045108 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.046605 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045793 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.061871 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.075686 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.062386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.195074
|
||
|
||
Printed all double excitations greater than 0.044114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6630 %
|
||
|
||
Double Excitation Contribution : 7.3370 %
|
||
|
||
||T1||/||T2|| : 3.5538
|
||
|
||
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 | | 0.944733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | 0.058488 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.062189 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.064035 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.122926 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.067537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.192523
|
||
|
||
Printed all double excitations greater than 0.054174
|
||
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= 0.718432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482892 13.140158
|
||
2 0.718407 19.548853
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.476299312453051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3012 %
|
||
|
||
Double Excitation Contribution : 3.6988 %
|
||
|
||
||T1||/||T2|| : 5.1025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.861098 |
|
||
| 5 7 | 2 1 | 90 | | -0.455174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.059381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196266
|
||
|
||
Printed all double excitations greater than 0.038465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2254 %
|
||
|
||
Double Excitation Contribution : 4.7746 %
|
||
|
||
||T1||/||T2|| : 4.4659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.441218 |
|
||
| 5 7 | 2 1 | 90 | | 0.856824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.044264 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.045787 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045280 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.060401 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.074179 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.062225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.195167
|
||
|
||
Printed all double excitations greater than 0.043702
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.482892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482886 13.139999
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.711820362890450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3346 %
|
||
|
||
Double Excitation Contribution : 3.6654 %
|
||
|
||
||T1||/||T2|| : 5.1266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.861707 |
|
||
| 5 7 | 2 1 | 90 | | -0.454416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.059159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196300
|
||
|
||
Printed all double excitations greater than 0.038291
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.931862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4288862829 11.6705894258
|
||
2 0.6941278389 18.8881793145
|
||
3 0.9303062046 25.3149195658
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.765820174347766
|
||
@@ 3 2 -198.500578618349493
|
||
@@ 3 3 -198.264400252647079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2856 % / 0.8664 %
|
||
|
||
||T1||/||T2|| : 9.2632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.819900 |
|
||
| 5 7 | 2 1 | 90 | | -0.544630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.028866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4366 % / 1.1935 %
|
||
|
||
||T1||/||T2|| : 7.7684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.531696 |
|
||
| 5 7 | 2 1 | 90 | | 0.816204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.026439 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.033356 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029894 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198363
|
||
|
||
|
||
Printed all double excitations greater than 0.025535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6792 % / 1.7704 %
|
||
|
||
||T1||/||T2|| : 6.3105
|
||
|
||
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 | | 0.941087 |
|
||
| 1 3 | 2 1 | 40 | | -0.200359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.045673 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.031523 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.061301 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.040678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.197535
|
||
|
||
|
||
Printed all double excitations greater than 0.031303
|
||
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= 0.930306
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428884 11.670534
|
||
2 0.694123 18.888040
|
||
3 0.930300 25.314739
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.264406902265250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2856 % / 0.8664 %
|
||
|
||
||T1||/||T2|| : 9.2632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.819907 |
|
||
| 5 7 | 2 1 | 90 | | -0.544619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.028866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4366 % / 1.1935 %
|
||
|
||
||T1||/||T2|| : 7.7684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.531681 |
|
||
| 5 7 | 2 1 | 90 | | 0.816214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.026439 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.033356 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029894 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198363
|
||
|
||
|
||
Printed all double excitations greater than 0.025535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6792 % / 1.7704 %
|
||
|
||
||T1||/||T2|| : 6.3105
|
||
|
||
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 | | 0.941088 |
|
||
| 1 3 | 2 1 | 40 | | -0.200359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | 0.045673 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.031523 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.061301 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.040678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.197535
|
||
|
||
|
||
Printed all double excitations greater than 0.031303
|
||
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= 0.694123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428899 11.670924
|
||
2 0.694011 18.885006
|
||
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= 0.694011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428898 11.670920
|
||
2 0.694011 18.884997
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.500695549463416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2828 % / 0.8578 %
|
||
|
||
||T1||/||T2|| : 9.3098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.820574 |
|
||
| 5 7 | 2 1 | 90 | | -0.543745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.028742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4271 % / 1.1705 %
|
||
|
||
||T1||/||T2|| : 7.8483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.530514 |
|
||
| 5 7 | 2 1 | 90 | | 0.817198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.026015 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.032597 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029216 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.026426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.025279
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428936 11.671933
|
||
|
||
Converged root to diff. -0.000037 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.765770793461229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2800 % / 0.8494 %
|
||
|
||
||T1||/||T2|| : 9.3565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.821203 |
|
||
| 5 7 | 2 1 | 90 | | -0.542924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.028622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021255
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.043549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8440606745 22.9680593091
|
||
2 0.8457655346 23.0144509146
|
||
3 0.9847361504 26.7960337345
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.350645782773711
|
||
@@ 4 2 -198.348940922590288
|
||
@@ 4 3 -198.209970306807634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6909 %
|
||
|
||
Double Excitation Contribution : 5.3091 %
|
||
|
||
||T1||/||T2|| : 4.2232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.679765 |
|
||
| 7 6 | 1 1 | 55 | | 0.679765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.049701 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.049701 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.053129 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.049784 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.053129 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.194619
|
||
|
||
Printed all double excitations greater than 0.046083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7295 %
|
||
|
||
Double Excitation Contribution : 4.2705 %
|
||
|
||
||T1||/||T2|| : 4.7346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.682389 |
|
||
| 7 6 | 1 1 | 55 | | 0.682389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.047110 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.047110 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.047110 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.047110 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044475 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.044475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.195683
|
||
|
||
Printed all double excitations greater than 0.041330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2159 %
|
||
|
||
Double Excitation Contribution : 98.7841 %
|
||
|
||
||T1||/||T2|| : 0.1109
|
||
|
||
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 | | -0.056496 |
|
||
| 3 2 | 1 1 | 17 | | -0.056496 |
|
||
| 6 7 | 1 1 | 70 | | 0.052744 |
|
||
| 7 6 | 1 1 | 55 | | 0.052744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.660890 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.469986 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.469986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.022053
|
||
|
||
Printed all double excitations greater than 0.198780
|
||
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= 0.984736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.843997 22.966333
|
||
2 0.845681 23.012146
|
||
3 0.986881 26.854408
|
||
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= 0.986881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.844001 22.966432
|
||
2 0.845685 23.012266
|
||
3 0.986804 26.852313
|
||
|
||
Converged root to diff. 0.000077 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.207902073634671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7292 %
|
||
|
||
Double Excitation Contribution : 5.2708 %
|
||
|
||
||T1||/||T2|| : 4.2394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.679906 |
|
||
| 7 6 | 1 1 | 55 | | 0.679906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.049093 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.049093 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.052957 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.049594 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052957 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.194658
|
||
|
||
Printed all double excitations greater than 0.045916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7468 %
|
||
|
||
Double Excitation Contribution : 4.2532 %
|
||
|
||
||T1||/||T2|| : 4.7446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.682459 |
|
||
| 7 6 | 1 1 | 55 | | 0.682459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.046931 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.046931 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.046931 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.046931 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044423 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.044423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.195701
|
||
|
||
Printed all double excitations greater than 0.041247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2417 %
|
||
|
||
Double Excitation Contribution : 98.7583 %
|
||
|
||
||T1||/||T2|| : 0.1121
|
||
|
||
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 | | -0.058415 |
|
||
| 3 2 | 1 1 | 17 | | -0.058415 |
|
||
| 6 7 | 1 1 | 70 | | 0.051850 |
|
||
| 7 6 | 1 1 | 55 | | 0.051850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.659255 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.470610 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.470610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.022286
|
||
|
||
Printed all double excitations greater than 0.198754
|
||
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= 0.845685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.843861 22.962620
|
||
2 0.845498 23.007174
|
||
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= 0.845498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.843860 22.962612
|
||
2 0.845498 23.007164
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.349208693800733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8148 %
|
||
|
||
Double Excitation Contribution : 5.1852 %
|
||
|
||
||T1||/||T2|| : 4.2762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.680218 |
|
||
| 7 6 | 1 1 | 55 | | 0.680218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.047709 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.047709 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.052563 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.049167 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052563 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.194746
|
||
|
||
Printed all double excitations greater than 0.045542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7857 %
|
||
|
||
Double Excitation Contribution : 4.2143 %
|
||
|
||
||T1||/||T2|| : 4.7675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.682610 |
|
||
| 7 6 | 1 1 | 55 | | 0.682610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.046516 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.046516 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.046516 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.046516 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044302 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.044302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.195740
|
||
|
||
Printed all double excitations greater than 0.041057
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.843860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.843858 22.962542
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.350848532564640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8148 %
|
||
|
||
Double Excitation Contribution : 5.1852 %
|
||
|
||
||T1||/||T2|| : 4.2762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.680218 |
|
||
| 7 6 | 1 1 | 55 | | 0.680218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.047709 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.047709 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.052563 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.049167 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052563 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.194746
|
||
|
||
Printed all double excitations greater than 0.045542
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.036907
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8306988564 22.6044657452
|
||
2 0.8444736678 22.9792974300
|
||
3 0.9429992734 25.6603155370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.364007600793315
|
||
@@ 4 2 -198.350232789417362
|
||
@@ 4 3 -198.251707183873378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3570 % / 0.9883 %
|
||
|
||
||T1||/||T2|| : 8.5634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.686702 |
|
||
| 7 6 | 1 1 | 55 | | 0.686702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005621 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005287 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005504 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.005012 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005621 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005504 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.005012 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005287 |
|
||
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004757 |
|
||
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005834 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005555 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005555 |
|
||
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004757 |
|
||
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005834 |
|
||
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004818 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006782 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004868 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004868 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006782 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013699 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016371 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007209 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007136 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005609 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006453 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012583 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004853 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007204 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009683 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013942 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007255 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009270 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.022267 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009449 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005592 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007302 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.019159 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007877 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.008028 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.006366 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018229 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008685 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008374 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005592 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007302 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.022267 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009449 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013699 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016371 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007209 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007136 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.006366 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018229 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008685 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008374 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005609 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006453 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012583 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004853 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007204 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007877 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009683 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013942 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007255 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009270 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.019159 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.008028 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.008583 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.008414 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019408 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022131 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005197 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006945 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008501 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006935 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006202 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006457 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007732 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006815 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011543 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008572 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008295 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008583 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.008414 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019408 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.022131 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005197 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006945 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011543 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008572 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008295 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006782 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008501 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006935 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006202 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.006457 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007732 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006815 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006782 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005877 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.004640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3801 % / 1.4803 %
|
||
|
||
||T1||/||T2|| : 7.2630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.691165 |
|
||
| 7 6 | 1 1 | 55 | | 0.691165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.030164 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.033968 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.033968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.198131
|
||
|
||
|
||
Printed all double excitations greater than 0.027279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9057 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5695 % / 92.5248 %
|
||
|
||
||T1||/||T2|| : 0.2505
|
||
|
||
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 | | 0.073627 |
|
||
| 3 2 | 1 1 | 17 | | -0.073627 |
|
||
| 6 7 | 1 1 | 70 | | -0.154376 |
|
||
| 7 6 | 1 1 | 55 | | 0.154376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.653785 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.455390 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.455390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.048603
|
||
|
||
|
||
Printed all double excitations greater than 0.194004
|
||
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= 0.942999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.830556 22.600572
|
||
2 0.844385 22.976871
|
||
3 0.946693 25.760817
|
||
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= 0.946693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.830568 22.600915
|
||
2 0.844396 22.977186
|
||
3 0.946552 25.756981
|
||
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= 0.946552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.830568 22.600901
|
||
2 0.844396 22.977174
|
||
3 0.946557 25.757127
|
||
|
||
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 -198.248149434327360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3549 % / 0.9819 %
|
||
|
||
||T1||/||T2|| : 8.5908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.686746 |
|
||
| 7 6 | 1 1 | 55 | | 0.686746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005614 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005278 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005479 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.005003 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005614 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005479 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.005003 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005278 |
|
||
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004743 |
|
||
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005820 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005548 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005548 |
|
||
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004743 |
|
||
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005820 |
|
||
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004802 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006767 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004863 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004863 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006767 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013604 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016279 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007200 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007132 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005596 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006428 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012543 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004840 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007191 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009619 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013866 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007219 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009226 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.022129 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009442 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005588 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007296 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.019028 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007868 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.008021 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.006331 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018136 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008671 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008369 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005588 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007296 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.022129 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009442 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013604 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016279 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007200 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007132 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.006331 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018136 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008671 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008369 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005596 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006428 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012543 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004840 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007191 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007868 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009619 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013866 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007219 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009226 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.019028 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.008021 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.008562 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.008395 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019369 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022089 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005199 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006945 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008449 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006921 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006198 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006447 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007726 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006793 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011486 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008557 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008290 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008562 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.008395 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019369 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.022089 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005199 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006945 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011486 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008557 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008290 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006758 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008449 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006921 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006198 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.006447 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007726 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006793 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006758 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005840 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.004625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3778 % / 1.4489 %
|
||
|
||
||T1||/||T2|| : 7.3311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.691285 |
|
||
| 7 6 | 1 1 | 55 | | 0.691285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.028771 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.032970 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.032970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198165
|
||
|
||
|
||
Printed all double excitations greater than 0.027031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6757 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5645 % / 92.7598 %
|
||
|
||
||T1||/||T2|| : 0.2453
|
||
|
||
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 | | 0.075058 |
|
||
| 3 2 | 1 1 | 17 | | -0.075058 |
|
||
| 6 7 | 1 1 | 70 | | -0.149870 |
|
||
| 7 6 | 1 1 | 55 | | 0.149870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.652175 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.457182 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.457182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.047647
|
||
|
||
|
||
Printed all double excitations greater than 0.194241
|
||
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= 0.844396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.830420 22.596871
|
||
2 0.844300 22.974578
|
||
|
||
Converged root to diff. 0.000095 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.350406228941011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3529 % / 0.9755 %
|
||
|
||
||T1||/||T2|| : 8.6185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.686787 |
|
||
| 7 6 | 1 1 | 55 | | 0.686787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005607 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005270 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005457 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004995 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005607 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005457 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004995 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005270 |
|
||
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004729 |
|
||
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005806 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005540 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005540 |
|
||
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004729 |
|
||
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005806 |
|
||
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004787 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006753 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004856 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004856 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006753 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013509 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016188 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007191 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007126 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005583 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006403 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012504 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004828 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007178 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009554 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013791 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007185 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009185 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021989 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009432 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005584 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007290 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.018893 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007859 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.008013 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.006295 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018044 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008658 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008363 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005584 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007290 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.021989 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009432 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013509 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016188 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007191 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007126 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.006295 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018044 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008658 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008363 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005583 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006403 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012504 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004828 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007178 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007859 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009554 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013791 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007185 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009185 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.018893 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.008013 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.008539 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.008374 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019328 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022047 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005199 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006944 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008399 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006908 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006193 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006438 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007719 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006772 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011431 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008541 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008283 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008539 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.008374 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019328 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.022047 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005199 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006944 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011431 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008541 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008283 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006738 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008399 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006908 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006193 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.006438 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007719 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006772 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006738 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005801 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198667
|
||
|
||
|
||
Printed all double excitations greater than 0.004610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3755 % / 1.4181 %
|
||
|
||
||T1||/||T2|| : 7.3996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.691399 |
|
||
| 7 6 | 1 1 | 55 | | 0.691399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.027393 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.031965 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.031965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198198
|
||
|
||
|
||
Printed all double excitations greater than 0.026785
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.830420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.830405 22.596467
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.364301536584037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3526 % / 0.9747 %
|
||
|
||
||T1||/||T2|| : 8.6222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.686791 |
|
||
| 7 6 | 1 1 | 55 | | 0.686791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005606 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005268 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005455 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004993 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005606 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005455 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004993 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005268 |
|
||
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.004727 |
|
||
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | -0.005804 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005539 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005539 |
|
||
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.004727 |
|
||
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.005804 |
|
||
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | -0.004785 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006751 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004855 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004855 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006751 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.013499 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | -0.016178 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007190 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007125 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005582 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006400 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012499 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | 0.004827 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | -0.007176 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009547 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013783 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007182 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009181 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021971 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009430 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | 0.005583 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | -0.007288 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.018876 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007857 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.008011 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | 0.006292 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | -0.018034 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008656 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008362 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005583 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007288 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.021971 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009430 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013499 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.016178 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007190 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007125 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.006292 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.018034 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008656 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008362 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005582 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006400 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012499 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004827 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.007176 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007857 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009547 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013783 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007182 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009181 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.018876 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.008011 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.008536 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.008371 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.019322 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022040 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005199 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006943 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.008393 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006905 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006192 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.006436 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | -0.007718 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006770 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.011424 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008538 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008281 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.008536 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.008371 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | -0.019322 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | 0.022040 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005199 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006943 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | -0.011424 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008538 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008281 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.006736 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | -0.008393 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006905 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006192 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.006436 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.007718 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006770 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | 0.006736 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005795 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.004608
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.895973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6855953794 18.6559992813
|
||
2 0.7090928354 19.2953975833
|
||
3 0.8943368530 24.3361437197
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.509111077833808
|
||
@@ 5 2 -198.485613621875871
|
||
@@ 5 3 -198.300369604243173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5803 %
|
||
|
||
Double Excitation Contribution : 4.4197 %
|
||
|
||
||T1||/||T2|| : 4.6504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.688592 |
|
||
| 3 7 | 1 1 | 129 | | -0.688592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046291 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046291 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.064128 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.050819 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.064128 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.050819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195530
|
||
|
||
Printed all double excitations greater than 0.042046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1914 %
|
||
|
||
Double Excitation Contribution : 4.8086 %
|
||
|
||
||T1||/||T2|| : 4.4493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.669896 |
|
||
| 3 7 | 1 1 | 129 | | 0.669896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.047560 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047560 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.062744 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.048031 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.048169 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.048031 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.062744 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.195132
|
||
|
||
Printed all double excitations greater than 0.043857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4550 %
|
||
|
||
Double Excitation Contribution : 4.5450 %
|
||
|
||
||T1||/||T2|| : 4.5828
|
||
|
||
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 | | 0.923425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.086071 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.058147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9292
|
||
|
||
Printed all single excitations greater than 0.195402
|
||
|
||
Printed all double excitations greater than 0.042638
|
||
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= 0.894337
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685594 18.655952
|
||
2 0.709088 19.295280
|
||
3 0.894335 24.336105
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.300371040421624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5808 %
|
||
|
||
Double Excitation Contribution : 4.4192 %
|
||
|
||
||T1||/||T2|| : 4.6507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.688594 |
|
||
| 3 7 | 1 1 | 129 | | -0.688594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046290 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046290 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.064119 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.050819 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.064119 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.050819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.195531
|
||
|
||
Printed all double excitations greater than 0.042044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1914 %
|
||
|
||
Double Excitation Contribution : 4.8086 %
|
||
|
||
||T1||/||T2|| : 4.4493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.669897 |
|
||
| 3 7 | 1 1 | 129 | | 0.669897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.047560 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047560 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.062744 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.048031 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.048169 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.048031 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.062744 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.195132
|
||
|
||
Printed all double excitations greater than 0.043857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4550 %
|
||
|
||
Double Excitation Contribution : 4.5450 %
|
||
|
||
||T1||/||T2|| : 4.5828
|
||
|
||
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 | | 0.923425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | -0.086071 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.058147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9292
|
||
|
||
Printed all single excitations greater than 0.195402
|
||
|
||
Printed all double excitations greater than 0.042638
|
||
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= 0.709088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685355 18.649466
|
||
2 0.708781 19.286920
|
||
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= 0.708781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685355 18.649451
|
||
2 0.708781 19.286900
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.485925897526101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6345 %
|
||
|
||
Double Excitation Contribution : 4.3655 %
|
||
|
||
||T1||/||T2|| : 4.6805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.688790 |
|
||
| 3 7 | 1 1 | 129 | | -0.688790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046108 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046108 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.063548 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.050345 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.063548 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.050345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.195586
|
||
|
||
Printed all double excitations greater than 0.041788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2575 %
|
||
|
||
Double Excitation Contribution : 4.7425 %
|
||
|
||
||T1||/||T2|| : 4.4817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.670247 |
|
||
| 3 7 | 1 1 | 129 | | 0.670247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.047365 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.047365 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.062119 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.047419 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.047659 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.047419 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.062119 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.047659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.195200
|
||
|
||
Printed all double excitations greater than 0.043554
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.685355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685330 18.648772
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.509376684999665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6405 %
|
||
|
||
Double Excitation Contribution : 4.3595 %
|
||
|
||
||T1||/||T2|| : 4.6839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.688814 |
|
||
| 3 7 | 1 1 | 129 | | -0.688814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | -0.046086 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.046086 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.063480 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.050300 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.063480 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.050300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.195592
|
||
|
||
Printed all double excitations greater than 0.041759
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.781779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6528845485 17.7658922949
|
||
2 0.6740155112 18.3408950384
|
||
3 0.7817901140 21.2735911643
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.541821908693038
|
||
@@ 5 2 -198.520690946038513
|
||
@@ 5 3 -198.412916343201630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4432 % / 0.8226 %
|
||
|
||
||T1||/||T2|| : 8.8318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.692822 |
|
||
| 3 7 | 1 1 | 129 | | 0.692822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022716 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.022716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198730
|
||
|
||
|
||
Printed all double excitations greater than 0.022502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3856 % / 1.0169 %
|
||
|
||
||T1||/||T2|| : 8.3846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.697801 |
|
||
| 3 7 | 1 1 | 129 | | 0.697801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.024904 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.024904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198593
|
||
|
||
|
||
Printed all double excitations greater than 0.023685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2373 % / 0.7217 %
|
||
|
||
||T1||/||T2|| : 10.1627
|
||
|
||
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 | | 0.797879 |
|
||
| 5 1 | 2 2 | 30 | | -0.578344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.021064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199039
|
||
|
||
|
||
Printed all double excitations greater than 0.019585
|
||
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= 0.781790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.652885 17.765893
|
||
2 0.674016 18.340896
|
||
3 0.781790 21.273591
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.412916338756673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4432 % / 0.8226 %
|
||
|
||
||T1||/||T2|| : 8.8318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.692822 |
|
||
| 3 7 | 1 1 | 129 | | 0.692822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022716 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.022716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198730
|
||
|
||
|
||
Printed all double excitations greater than 0.022502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3856 % / 1.0169 %
|
||
|
||
||T1||/||T2|| : 8.3846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.697801 |
|
||
| 3 7 | 1 1 | 129 | | 0.697801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.024904 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.024904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198593
|
||
|
||
|
||
Printed all double excitations greater than 0.023685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2373 % / 0.7217 %
|
||
|
||
||T1||/||T2|| : 10.1627
|
||
|
||
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 | | 0.797879 |
|
||
| 5 1 | 2 2 | 30 | | -0.578344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.021064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199039
|
||
|
||
|
||
Printed all double excitations greater than 0.019585
|
||
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= 0.674016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.652716 17.761300
|
||
2 0.673865 18.336812
|
||
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= 0.673865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.652715 17.761287
|
||
2 0.673865 18.336798
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.520841491936466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4399 % / 0.8175 %
|
||
|
||
||T1||/||T2|| : 8.8618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.692857 |
|
||
| 3 7 | 1 1 | 129 | | 0.692857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022670 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.022670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198739
|
||
|
||
|
||
Printed all double excitations greater than 0.022427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3830 % / 1.0099 %
|
||
|
||
||T1||/||T2|| : 8.4140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.697839 |
|
||
| 3 7 | 1 1 | 129 | | 0.697839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.024744 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.024744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198602
|
||
|
||
|
||
Printed all double excitations greater than 0.023604
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.652715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.652690 17.760603
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.542016274199540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4393 % / 0.8165 %
|
||
|
||
||T1||/||T2|| : 8.8673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.692863 |
|
||
| 3 7 | 1 1 | 129 | | 0.692863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022660 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.022660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198740
|
||
|
||
|
||
Printed all double excitations greater than 0.022413
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.834320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5910968590 16.0845637355
|
||
2 0.7644771643 20.8024818367
|
||
3 0.8310442830 22.6138652806
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.603609598227848
|
||
@@ 6 2 -198.430229292959069
|
||
@@ 6 3 -198.363662174213687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3321 %
|
||
|
||
Double Excitation Contribution : 4.6679 %
|
||
|
||
||T1||/||T2|| : 4.5192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.960727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.064145 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.047421 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.071412 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.055374 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.051948 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.045443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195276
|
||
|
||
Printed all double excitations greater than 0.043211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8091 %
|
||
|
||
Double Excitation Contribution : 5.1909 %
|
||
|
||
||T1||/||T2|| : 4.2737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.930616 |
|
||
| 5 2 | 1 1 | 31 | | 0.236033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.059409 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.069890 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.057114 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.051056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.194740
|
||
|
||
Printed all double excitations greater than 0.045567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5150 %
|
||
|
||
Double Excitation Contribution : 7.4850 %
|
||
|
||
||T1||/||T2|| : 3.5157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.224444 |
|
||
| 5 2 | 1 1 | 31 | | 0.793141 |
|
||
| 5 2 | 2 1 | 32 | | -0.478862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.069191 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.111679 |
|
||
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.063277 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.078785 |
|
||
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.059504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.192369
|
||
|
||
Printed all double excitations greater than 0.054717
|
||
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= 0.831044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591090 16.084377
|
||
2 0.764471 20.802308
|
||
3 0.831044 22.613869
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.363662048696909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3321 %
|
||
|
||
Double Excitation Contribution : 4.6679 %
|
||
|
||
||T1||/||T2|| : 4.5192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.960727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.064145 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.047421 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.071412 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.055374 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.051948 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.045443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195276
|
||
|
||
Printed all double excitations greater than 0.043211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8092 %
|
||
|
||
Double Excitation Contribution : 5.1908 %
|
||
|
||
||T1||/||T2|| : 4.2737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.930624 |
|
||
| 5 2 | 1 1 | 31 | | 0.236007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.059410 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.069891 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.057115 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.051057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.194740
|
||
|
||
Printed all double excitations greater than 0.045567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5149 %
|
||
|
||
Double Excitation Contribution : 7.4851 %
|
||
|
||
||T1||/||T2|| : 3.5157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.224412 |
|
||
| 5 2 | 1 1 | 31 | | 0.793149 |
|
||
| 5 2 | 2 1 | 32 | | -0.478863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.069190 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.111679 |
|
||
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.063278 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.078787 |
|
||
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.059505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.192369
|
||
|
||
Printed all double excitations greater than 0.054718
|
||
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= 0.764471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591005 16.082068
|
||
2 0.764399 20.800344
|
||
|
||
Converged root to diff. 0.000072 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.430307862634635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3542 %
|
||
|
||
Double Excitation Contribution : 4.6458 %
|
||
|
||
||T1||/||T2|| : 4.5304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.960837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.064047 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.047252 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.071105 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.055081 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.051749 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.045239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.195299
|
||
|
||
Printed all double excitations greater than 0.043108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8363 %
|
||
|
||
Double Excitation Contribution : 5.1637 %
|
||
|
||
||T1||/||T2|| : 4.2856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.930782 |
|
||
| 5 2 | 1 1 | 31 | | 0.235917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.059334 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.069606 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.056828 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.050870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.194768
|
||
|
||
Printed all double excitations greater than 0.045448
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.591005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590806 16.076647
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.590806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590806 16.076637
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.603900888903155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4055 %
|
||
|
||
Double Excitation Contribution : 4.5945 %
|
||
|
||
||T1||/||T2|| : 4.5569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.961095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.063816 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.046873 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.070374 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.054377 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.051303 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | 0.044770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.195352
|
||
|
||
Printed all double excitations greater than 0.042869
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.790308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5780481695 15.7294908310
|
||
2 0.7601149595 20.6837802071
|
||
3 0.7879929780 21.4423796795
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.616658287770150
|
||
@@ 6 2 -198.434591497711693
|
||
@@ 6 3 -198.406713479212868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4177 % / 1.0455 %
|
||
|
||
||T1||/||T2|| : 8.2064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.977048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.032351 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.028133 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.031617 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.028298 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.028027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198531
|
||
|
||
|
||
Printed all double excitations greater than 0.024192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3859 % / 1.2222 %
|
||
|
||
||T1||/||T2|| : 7.8223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.897717 |
|
||
| 5 2 | 1 1 | 31 | | 0.376204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.029349 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031315 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
|
||
Printed all double excitations greater than 0.025362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0309 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4359 % / 1.5332 %
|
||
|
||
||T1||/||T2|| : 7.0559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.380161 |
|
||
| 5 2 | 1 1 | 31 | | 0.716375 |
|
||
| 5 2 | 2 1 | 32 | | -0.542976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.029963 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.028305 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.051342 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.033844 |
|
||
| 5 5 1 6 | 6 13 2 1 | 34 93 | (-) 13190 | -0.029346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198021
|
||
|
||
|
||
Printed all double excitations greater than 0.028065
|
||
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= 0.787993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578039 15.729253
|
||
2 0.760107 20.683558
|
||
3 0.787989 21.442272
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.406717442477458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4177 % / 1.0455 %
|
||
|
||
||T1||/||T2|| : 8.2064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.977048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.032351 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.028133 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.031617 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.028298 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.028027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198531
|
||
|
||
|
||
Printed all double excitations greater than 0.024192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3859 % / 1.2222 %
|
||
|
||
||T1||/||T2|| : 7.8223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.897744 |
|
||
| 5 2 | 1 1 | 31 | | 0.376154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.029350 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031316 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
|
||
Printed all double excitations greater than 0.025362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0309 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4359 % / 1.5332 %
|
||
|
||
||T1||/||T2|| : 7.0558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.380099 |
|
||
| 5 2 | 1 1 | 31 | | 0.716401 |
|
||
| 5 2 | 2 1 | 32 | | -0.542986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.029962 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.028304 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.051343 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.033846 |
|
||
| 5 5 1 6 | 6 13 2 1 | 34 93 | (-) 13190 | -0.029347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198021
|
||
|
||
|
||
Printed all double excitations greater than 0.028065
|
||
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= 0.760107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578005 15.728324
|
||
2 0.760083 20.682916
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.434623268925606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4169 % / 1.0435 %
|
||
|
||
||T1||/||T2|| : 8.2144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.977065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.032330 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.028112 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.031564 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.028247 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.027986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198534
|
||
|
||
|
||
Printed all double excitations greater than 0.024169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3850 % / 1.2198 %
|
||
|
||
||T1||/||T2|| : 7.8303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.897772 |
|
||
| 5 2 | 1 1 | 31 | | 0.376136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | -0.029332 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.031265 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025336
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.578005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577749 15.721363
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.577749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577749 15.721340
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.616957819584229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5572 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4119 % / 1.0310 %
|
||
|
||
||T1||/||T2|| : 8.2648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.977147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | -0.032207 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | 0.027992 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.031187 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.027874 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | -0.027716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198552
|
||
|
||
|
||
Printed all double excitations greater than 0.024024
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.834320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5910968590 16.0845637355
|
||
2 0.7644771643 20.8024818367
|
||
3 0.8310442830 22.6138652806
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.603609598227820
|
||
@@ 7 2 -198.430229292959098
|
||
@@ 7 3 -198.363662174213687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3321 %
|
||
|
||
Double Excitation Contribution : 4.6679 %
|
||
|
||
||T1||/||T2|| : 4.5192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.960727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.064145 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.047421 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.071412 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.045443 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.051948 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.055374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195276
|
||
|
||
Printed all double excitations greater than 0.043211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8091 %
|
||
|
||
Double Excitation Contribution : 5.1909 %
|
||
|
||
||T1||/||T2|| : 4.2737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.930616 |
|
||
| 5 3 | 1 1 | 39 | | 0.236033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.059409 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.057114 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.069890 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.051056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.194740
|
||
|
||
Printed all double excitations greater than 0.045567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5150 %
|
||
|
||
Double Excitation Contribution : 7.4850 %
|
||
|
||
||T1||/||T2|| : 3.5157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.224444 |
|
||
| 5 3 | 1 1 | 39 | | 0.793141 |
|
||
| 5 3 | 2 1 | 40 | | -0.478862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.069191 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.111679 |
|
||
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.063277 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.078785 |
|
||
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.059504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.192369
|
||
|
||
Printed all double excitations greater than 0.054717
|
||
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= 0.831044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591090 16.084377
|
||
2 0.764471 20.802308
|
||
3 0.831044 22.613869
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.363662048696909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3321 %
|
||
|
||
Double Excitation Contribution : 4.6679 %
|
||
|
||
||T1||/||T2|| : 4.5192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.960727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.064145 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.047421 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.071412 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.045443 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.051948 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.055374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195276
|
||
|
||
Printed all double excitations greater than 0.043211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8092 %
|
||
|
||
Double Excitation Contribution : 5.1908 %
|
||
|
||
||T1||/||T2|| : 4.2737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.930624 |
|
||
| 5 3 | 1 1 | 39 | | 0.236007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.059410 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.057115 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.069891 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.051057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.194740
|
||
|
||
Printed all double excitations greater than 0.045567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5149 %
|
||
|
||
Double Excitation Contribution : 7.4851 %
|
||
|
||
||T1||/||T2|| : 3.5157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.224412 |
|
||
| 5 3 | 1 1 | 39 | | 0.793149 |
|
||
| 5 3 | 2 1 | 40 | | -0.478863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.069190 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.111679 |
|
||
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.063278 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.078787 |
|
||
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.059505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.192369
|
||
|
||
Printed all double excitations greater than 0.054718
|
||
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= 0.764471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591005 16.082068
|
||
2 0.764399 20.800344
|
||
|
||
Converged root to diff. 0.000072 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.430307862634663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3542 %
|
||
|
||
Double Excitation Contribution : 4.6458 %
|
||
|
||
||T1||/||T2|| : 4.5304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.960837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.064047 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.047252 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.071105 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.045239 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.051749 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.055081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.195299
|
||
|
||
Printed all double excitations greater than 0.043108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8363 %
|
||
|
||
Double Excitation Contribution : 5.1637 %
|
||
|
||
||T1||/||T2|| : 4.2856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.930782 |
|
||
| 5 3 | 1 1 | 39 | | 0.235917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.059334 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.056828 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.069606 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.050870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.194768
|
||
|
||
Printed all double excitations greater than 0.045448
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.591005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590806 16.076647
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.590806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.590806 16.076637
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.603900888903183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4055 %
|
||
|
||
Double Excitation Contribution : 4.5945 %
|
||
|
||
||T1||/||T2|| : 4.5569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.961095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.063816 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.046873 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.070374 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | 0.044770 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.051303 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.054377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.195352
|
||
|
||
Printed all double excitations greater than 0.042869
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.790308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5780481695 15.7294908310
|
||
2 0.7601149595 20.6837802071
|
||
3 0.7879929780 21.4423796795
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.616658287770150
|
||
@@ 7 2 -198.434591497711693
|
||
@@ 7 3 -198.406713479212868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4177 % / 1.0455 %
|
||
|
||
||T1||/||T2|| : 8.2064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.977048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.032351 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.028133 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.031617 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.028027 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.028298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198531
|
||
|
||
|
||
Printed all double excitations greater than 0.024192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3859 % / 1.2222 %
|
||
|
||
||T1||/||T2|| : 7.8223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.897717 |
|
||
| 5 3 | 1 1 | 39 | | 0.376204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.029349 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027406 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
|
||
Printed all double excitations greater than 0.025362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0309 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4359 % / 1.5332 %
|
||
|
||
||T1||/||T2|| : 7.0559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.380161 |
|
||
| 5 3 | 1 1 | 39 | | 0.716375 |
|
||
| 5 3 | 2 1 | 40 | | -0.542976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.029963 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.028305 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.051342 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.033844 |
|
||
| 6 5 2 7 | 10 17 1 1 | 66 105 | (-) 14938 | -0.029346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198021
|
||
|
||
|
||
Printed all double excitations greater than 0.028065
|
||
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= 0.787993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578039 15.729253
|
||
2 0.760107 20.683558
|
||
3 0.787989 21.442272
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.406717442477458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4177 % / 1.0455 %
|
||
|
||
||T1||/||T2|| : 8.2064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.977048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.032351 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.028133 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.031617 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.028027 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.028298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198531
|
||
|
||
|
||
Printed all double excitations greater than 0.024192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3859 % / 1.2222 %
|
||
|
||
||T1||/||T2|| : 7.8223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.897744 |
|
||
| 5 3 | 1 1 | 39 | | 0.376154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.029350 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027406 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
|
||
Printed all double excitations greater than 0.025362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0309 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4359 % / 1.5332 %
|
||
|
||
||T1||/||T2|| : 7.0558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.380099 |
|
||
| 5 3 | 1 1 | 39 | | 0.716401 |
|
||
| 5 3 | 2 1 | 40 | | -0.542986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.029962 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.028304 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.051343 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.033846 |
|
||
| 6 5 2 7 | 10 17 1 1 | 66 105 | (-) 14938 | -0.029347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198021
|
||
|
||
|
||
Printed all double excitations greater than 0.028065
|
||
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= 0.760107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578005 15.728324
|
||
2 0.760083 20.682916
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.434623268925634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4169 % / 1.0435 %
|
||
|
||
||T1||/||T2|| : 8.2144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.977065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.032330 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.028112 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.031564 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.027986 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.028247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198534
|
||
|
||
|
||
Printed all double excitations greater than 0.024169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3850 % / 1.2198 %
|
||
|
||
||T1||/||T2|| : 7.8303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.897772 |
|
||
| 5 3 | 1 1 | 39 | | 0.376136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | -0.029332 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027358 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.031265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025336
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.578005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577749 15.721363
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.577749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577749 15.721340
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.616957819584229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5572 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4119 % / 1.0310 %
|
||
|
||
||T1||/||T2|| : 8.2648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.977147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | -0.032207 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | 0.027992 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.031187 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | -0.027716 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.027874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198552
|
||
|
||
|
||
Printed all double excitations greater than 0.024024
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.204816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6860932159 18.6695461010
|
||
2 0.6893594286 18.7584242699
|
||
3 1.0906372974 29.6777505319
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.508613241354624
|
||
@@ 8 2 -198.505347028646838
|
||
@@ 8 3 -198.104069159876360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4737 %
|
||
|
||
Double Excitation Contribution : 4.5263 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.688198 |
|
||
| 3 6 | 1 1 | 55 | | 0.688198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046635 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046635 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.048337 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.048337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.195421
|
||
|
||
Printed all double excitations greater than 0.042550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6292 %
|
||
|
||
Double Excitation Contribution : 4.3708 %
|
||
|
||
||T1||/||T2|| : 4.6775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.688585 |
|
||
| 3 6 | 1 1 | 55 | | -0.688585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046578 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046578 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.047893 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.047893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.195580
|
||
|
||
Printed all double excitations greater than 0.041813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0564 %
|
||
|
||
Double Excitation Contribution : 99.9436 %
|
||
|
||
||T1||/||T2|| : 0.0237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.013122 |
|
||
| 2 7 | 3 1 | 72 | | 0.006388 |
|
||
| 3 6 | 1 1 | 55 | | 0.013122 |
|
||
| 3 6 | 3 1 | 57 | | 0.006388 |
|
||
| 6 3 | 1 1 | 32 | | 0.006045 |
|
||
| 7 2 | 1 1 | 17 | | 0.006045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.486515 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.456334 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.486504 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.456326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
Printed all single excitations greater than 0.004748
|
||
|
||
Printed all double excitations greater than 0.199944
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.090637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685892 18.664071
|
||
2 0.689149 18.752689
|
||
3 1.095600 29.812783
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.095600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685904 18.664395
|
||
2 0.689157 18.752920
|
||
3 1.095391 29.807112
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.095391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685903 18.664382
|
||
2 0.689157 18.752906
|
||
3 1.095400 29.807350
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.099306456634167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5159 %
|
||
|
||
Double Excitation Contribution : 4.4841 %
|
||
|
||
||T1||/||T2|| : 4.6153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.688354 |
|
||
| 3 6 | 1 1 | 55 | | 0.688353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046503 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046503 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.047917 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.047917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.195464
|
||
|
||
Printed all double excitations greater than 0.042351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6687 %
|
||
|
||
Double Excitation Contribution : 4.3313 %
|
||
|
||
||T1||/||T2|| : 4.6997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.688729 |
|
||
| 3 6 | 1 1 | 55 | | -0.688729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046453 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046453 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.047490 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.047490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195621
|
||
|
||
Printed all double excitations greater than 0.041624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0575 %
|
||
|
||
Double Excitation Contribution : 99.9425 %
|
||
|
||
||T1||/||T2|| : 0.0240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.013108 |
|
||
| 2 7 | 3 1 | 72 | | 0.006438 |
|
||
| 3 6 | 1 1 | 55 | | 0.013108 |
|
||
| 3 6 | 3 1 | 57 | | 0.006438 |
|
||
| 6 3 | 1 1 | 32 | | 0.006468 |
|
||
| 7 2 | 1 1 | 17 | | 0.006469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.483825 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.458735 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.483819 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.458731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.004796
|
||
|
||
Printed all double excitations greater than 0.199942
|
||
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= 0.689157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685332 18.648820
|
||
2 0.688564 18.736774
|
||
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= 0.688564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685330 18.648790
|
||
2 0.688563 18.736742
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.506143823290671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6399 %
|
||
|
||
Double Excitation Contribution : 4.3601 %
|
||
|
||
||T1||/||T2|| : 4.6835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.688810 |
|
||
| 3 6 | 1 1 | 55 | | 0.688810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046088 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046088 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.046687 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.046687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195591
|
||
|
||
Printed all double excitations greater than 0.041762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7916 %
|
||
|
||
Double Excitation Contribution : 4.2084 %
|
||
|
||
||T1||/||T2|| : 4.7710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.689179 |
|
||
| 3 6 | 1 1 | 55 | | -0.689179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046042 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046042 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.046244 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.046244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195746
|
||
|
||
Printed all double excitations greater than 0.041029
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.685330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685324 18.648628
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.509381979118359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6399 %
|
||
|
||
Double Excitation Contribution : 4.3601 %
|
||
|
||
||T1||/||T2|| : 4.6835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.688810 |
|
||
| 3 6 | 1 1 | 55 | | 0.688810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046088 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | -0.046088 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.046687 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.046687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195591
|
||
|
||
Printed all double excitations greater than 0.041762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.197103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6747286299 18.3602999862
|
||
2 0.6899701165 18.7750419342
|
||
3 1.0255890015 27.9076963605
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.519977827307969
|
||
@@ 8 2 -198.504736340702692
|
||
@@ 8 3 -198.169117455757060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3980 % / 1.0500 %
|
||
|
||
||T1||/||T2|| : 8.2499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.697630 |
|
||
| 3 6 | 1 1 | 55 | | 0.697629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006963 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006963 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008381 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008381 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023629 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023629 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007131 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006144 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005868 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.009428 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006144 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005868 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009428 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.005618 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005618 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007131 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007796 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005864 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005864 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007796 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006969 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006969 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008997 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007069 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007477 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010385 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006862 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008494 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006302 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017521 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007209 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006862 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005463 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010385 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006302 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008494 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007069 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007477 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007951 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008998 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.009524 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020914 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005351 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005686 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005264 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006072 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005159 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005489 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005123 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005870 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005670 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004975 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005624 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006558 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005735 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005385 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007688 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005539 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009524 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020914 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005351 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005686 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.006072 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005159 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005264 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005123 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.005871 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005670 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004975 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005489 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006558 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005735 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005624 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005386 |
|
||
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005539 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.016129 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007597 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006039 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.010544 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.007016 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008226 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008767 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.013948 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006950 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007340 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023531 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008908 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006255 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.017521 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.020686 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007209 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007371 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.005462 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017866 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007951 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008512 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006255 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023530 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008908 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016129 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007597 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017867 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008512 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006039 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010544 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.007016 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008226 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008767 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013948 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006950 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007340 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.020685 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.004813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4440 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4338 % / 1.1222 %
|
||
|
||
||T1||/||T2|| : 7.9542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.698628 |
|
||
| 3 6 | 1 1 | 55 | | -0.698627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.006973 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006973 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008339 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008339 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.023746 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023745 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007119 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.006594 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.006450 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.009480 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006595 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.006450 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009480 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.005975 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005974 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007119 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007992 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005946 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005946 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007993 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007342 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007342 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009097 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007580 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007518 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012821 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.008359 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008716 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005394 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006049 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.018330 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007933 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.008358 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005174 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012821 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005394 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006049 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008716 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007580 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007518 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008054 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009097 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.009595 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020941 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005308 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005851 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005363 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006152 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005363 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.006067 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | 0.005023 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.006070 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.005048 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005749 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.005815 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005749 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.005134 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.011679 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.009738 |
|
||
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.006388 |
|
||
| 1 8 6 6 | 9 3 1 1 | 90 83 | (-) 21614 | -0.005183 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009596 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020942 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005308 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005851 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.006152 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.005363 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005363 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.006067 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | -0.005024 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.006071 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.005048 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.005820 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005749 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005749 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.009737 |
|
||
| 4 5 6 6 | 1 11 1 1 | 82 91 | (-) 35990 | 0.005183 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.016109 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007610 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006095 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.010632 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.007117 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008319 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008717 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.014177 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006929 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007285 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023901 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008979 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006250 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.018331 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.021319 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007933 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007133 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.005173 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.020570 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008054 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008728 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006250 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023900 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008980 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.016108 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007610 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.020571 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008728 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006095 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010631 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.007116 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008319 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008718 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.014177 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006928 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007285 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.021318 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.198438
|
||
|
||
|
||
Printed all double excitations greater than 0.004990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0371 %
|
||
|
||
Double Excitation Contribution (+/-): 31.0178 % / 68.9452 %
|
||
|
||
||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 7 | 1 1 | 70 | | -0.008463 |
|
||
| 2 7 | 2 1 | 71 | | -0.005105 |
|
||
| 2 7 | 3 1 | 72 | | -0.005140 |
|
||
| 2 7 | 7 1 | 76 | | 0.003966 |
|
||
| 3 6 | 1 1 | 55 | | 0.008463 |
|
||
| 3 6 | 2 1 | 56 | | 0.005100 |
|
||
| 3 6 | 3 1 | 57 | | 0.005138 |
|
||
| 3 6 | 7 1 | 61 | | -0.003965 |
|
||
| 6 3 | 1 1 | 32 | | -0.004950 |
|
||
| 7 2 | 1 1 | 17 | | 0.004951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.389036 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.400838 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.362918 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.388321 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.400842 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.388317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.003850
|
||
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.025589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.674399 18.351342
|
||
2 0.689668 18.766824
|
||
3 1.033654 28.127151
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.033654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.674432 18.352240
|
||
2 0.689702 18.767743
|
||
3 1.033294 28.117362
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.033294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.674431 18.352200
|
||
2 0.689700 18.767702
|
||
3 1.033310 28.117799
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.161396313879521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3925 % / 1.0352 %
|
||
|
||
||T1||/||T2|| : 8.3093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.697707 |
|
||
| 3 6 | 1 1 | 55 | | 0.697707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006944 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006944 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008369 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008369 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023531 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023531 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007129 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006103 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005829 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.009373 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006103 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005829 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009373 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.005568 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005568 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007129 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007754 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005821 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005821 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007754 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006925 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006925 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008963 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007038 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007446 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010262 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006751 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008479 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006292 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017191 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007189 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006751 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005389 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010262 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006292 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008479 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007038 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007446 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007929 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008963 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.009465 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020817 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005352 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005671 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005247 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006023 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005142 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005473 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005083 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005833 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005639 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004952 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005595 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006474 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005704 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005316 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007647 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005515 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009465 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020817 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005352 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005671 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.006023 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005142 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005247 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005083 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.005833 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005639 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004952 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005473 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006474 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005704 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005595 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005316 |
|
||
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005515 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.015922 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007586 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.006011 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.010478 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006992 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008214 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008632 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.013779 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006879 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007266 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023218 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008892 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006248 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.017191 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.020380 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007189 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007358 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.005389 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017656 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007929 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008501 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006248 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023218 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008892 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015922 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007586 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017656 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008501 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006011 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010478 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006992 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008214 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008632 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013779 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006879 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007266 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.020380 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198567
|
||
|
||
|
||
Printed all double excitations greater than 0.004779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4271 % / 1.1059 %
|
||
|
||
||T1||/||T2|| : 8.0146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.698713 |
|
||
| 3 6 | 1 1 | 55 | | -0.698713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.006953 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006953 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008326 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008326 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.023641 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023641 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007117 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.006551 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.006408 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.009422 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006551 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.006408 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009422 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.005923 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005923 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007117 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007950 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005901 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005901 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007950 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007295 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007295 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009061 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007545 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007486 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012694 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.008242 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008699 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005385 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006039 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017985 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007907 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.008242 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005105 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012694 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005385 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006039 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008699 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007545 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007486 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008030 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009061 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.009534 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020840 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005309 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005836 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005345 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006101 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005345 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.006025 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | 0.004962 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.006036 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.005024 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005721 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.005741 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005721 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.004985 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.011484 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.009585 |
|
||
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.006299 |
|
||
| 1 8 6 6 | 9 3 1 1 | 90 83 | (-) 21614 | -0.005132 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009534 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020840 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005309 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005836 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.006101 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.005345 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005345 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.006025 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | -0.004962 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.006036 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.005024 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.005741 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005721 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005721 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.009585 |
|
||
| 4 5 6 6 | 1 11 1 1 | 82 91 | (-) 35990 | 0.005132 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.015901 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007599 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006067 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.010564 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.007091 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008304 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008579 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.014003 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006855 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007208 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023579 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008962 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006242 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.017985 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.021006 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007907 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007119 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.005105 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.020354 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008030 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008716 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006242 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023579 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008962 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015901 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007599 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.020354 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008716 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006067 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010564 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.007091 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008304 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008579 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.014003 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006855 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007208 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.021006 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.198461
|
||
|
||
|
||
Printed all double excitations greater than 0.004953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0390 %
|
||
|
||
Double Excitation Contribution (+/-): 30.7795 % / 69.1815 %
|
||
|
||
||T1||/||T2|| : 0.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.008554 |
|
||
| 2 7 | 2 1 | 71 | | -0.005253 |
|
||
| 2 7 | 3 1 | 72 | | -0.005209 |
|
||
| 2 7 | 7 1 | 76 | | 0.003999 |
|
||
| 3 6 | 1 1 | 55 | | 0.008554 |
|
||
| 3 6 | 2 1 | 56 | | 0.005253 |
|
||
| 3 6 | 3 1 | 57 | | 0.005209 |
|
||
| 3 6 | 7 1 | 61 | | -0.003999 |
|
||
| 6 3 | 1 1 | 32 | | -0.005454 |
|
||
| 7 2 | 1 1 | 17 | | 0.005454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.383644 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.398372 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.364914 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.391747 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.398371 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.391746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
|
||
Printed all single excitations greater than 0.003949
|
||
|
||
|
||
Printed all double excitations greater than 0.199961
|
||
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= 0.689700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.673891 18.337511
|
||
2 0.689196 18.753972
|
||
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= 0.689196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.673889 18.337465
|
||
2 0.689194 18.753926
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.505512349096563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3833 % / 1.0107 %
|
||
|
||
||T1||/||T2|| : 8.4103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.697832 |
|
||
| 3 6 | 1 1 | 55 | | 0.697832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006908 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006908 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008345 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008345 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023359 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023359 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007124 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006027 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005758 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.009278 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006027 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005758 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009278 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.005485 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005485 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007124 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007683 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005748 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005748 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007683 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006849 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006849 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008901 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006980 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007387 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010062 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006571 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008453 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006272 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016661 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007148 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006571 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005275 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010062 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006272 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008453 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006980 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007387 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007886 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008901 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.009363 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020648 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005352 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005645 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005214 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005940 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005109 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005446 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005019 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005768 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005586 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004910 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005545 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006327 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005650 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005160 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007577 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005474 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009363 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020648 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005352 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005645 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005940 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005109 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005214 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005019 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.005768 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005586 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004910 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005446 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006327 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005650 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005545 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005160 |
|
||
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005474 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.015590 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007567 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.005960 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.010368 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006949 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008185 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008415 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.013504 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006765 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007145 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.022710 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008860 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006232 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.016661 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.019884 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007148 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007331 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.005275 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017318 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007886 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008480 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006232 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.022710 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008860 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015590 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007567 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017318 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008480 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005960 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010368 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006949 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008185 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008415 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013504 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006765 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007145 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019884 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198601
|
||
|
||
|
||
Printed all double excitations greater than 0.004723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4162 % / 1.0791 %
|
||
|
||
||T1||/||T2|| : 8.1163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.698854 |
|
||
| 3 6 | 1 1 | 55 | | -0.698854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.006917 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006917 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008302 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008302 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.023462 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023462 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007111 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.006476 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.006336 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.009323 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006476 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.006336 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009323 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.005836 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005836 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007111 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.007879 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005828 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005828 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007879 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007216 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007216 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008998 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007483 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007428 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.012487 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.008052 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008671 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005367 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006020 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017427 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007860 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.008052 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.004994 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.012487 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005367 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006020 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008671 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007483 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007428 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007987 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008998 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.009429 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.020664 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005309 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005810 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005313 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.006015 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005313 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005955 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005977 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004982 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.005672 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.005613 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.005672 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.011156 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.009334 |
|
||
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.006149 |
|
||
| 1 8 6 6 | 9 3 1 1 | 90 83 | (-) 21614 | -0.005035 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009429 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020664 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005309 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005810 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.006015 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.005313 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.005313 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.005955 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.005977 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004982 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.005613 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005672 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005672 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.009334 |
|
||
| 4 5 6 6 | 1 11 1 1 | 82 91 | (-) 35990 | 0.005035 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.015563 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007579 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.006017 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.010450 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.007047 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.008274 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008354 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.013716 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006738 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007085 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023053 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008930 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006226 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.017427 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.020495 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.007860 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007093 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.004994 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.019999 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007987 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008693 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006226 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023053 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008930 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015563 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007579 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.019999 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008693 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.006017 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010450 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.007047 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008274 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008354 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013716 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006738 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007085 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.020495 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.198499
|
||
|
||
|
||
Printed all double excitations greater than 0.004891
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.673889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.673870 18.336941
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.520836244921583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3830 % / 1.0098 %
|
||
|
||
||T1||/||T2|| : 8.4142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.697838 |
|
||
| 3 6 | 1 1 | 55 | | 0.697838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006906 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.006906 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008344 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | 0.008344 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023352 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | -0.023352 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007124 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006024 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005755 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.009275 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | -0.006024 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | -0.005755 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.009275 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.005481 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.005481 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.007124 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007677 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | -0.005742 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005742 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | -0.007677 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006844 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006844 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008898 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006977 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007385 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010053 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | 0.006564 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008452 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006273 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.016645 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.007146 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006564 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | -0.005270 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | 0.010053 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006273 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008452 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006977 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007385 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007884 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008898 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.009359 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.020641 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005352 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005644 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.005213 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005935 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.005108 |
|
||
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005444 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005015 |
|
||
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.005766 |
|
||
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | -0.005585 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | -0.004907 |
|
||
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.005543 |
|
||
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.006325 |
|
||
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.005647 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | -0.005153 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | 0.007573 |
|
||
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | -0.005471 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.009359 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | 0.020641 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005352 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005644 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005935 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.005108 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.005213 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005015 |
|
||
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.005766 |
|
||
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005585 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004907 |
|
||
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005444 |
|
||
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | -0.006325 |
|
||
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | 0.005647 |
|
||
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | -0.005543 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005153 |
|
||
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | 0.005471 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.015576 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007566 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.005958 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.010364 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006947 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.008183 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.008408 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.013495 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006759 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.007139 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.022695 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008860 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006231 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.016645 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.019869 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007146 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007331 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.005270 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017304 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007884 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008480 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | -0.006231 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.022695 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.008860 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | -0.015576 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007566 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | -0.017304 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008480 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005958 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.010364 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | -0.006947 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.008183 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008408 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.013495 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006759 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007139 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019869 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.007331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198602
|
||
|
||
|
||
Printed all double excitations greater than 0.004721
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6399123921
|
||
Total MP2 energy: -199.1769736076
|
||
Total CC2 energy: -199.1801210796
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8371008 | 22.77867 | 183722.398 | 96.77 |
|
||
| ^1Ag | 2 | 0.8914279 | 24.25699 | 195645.814 | 95.93 |
|
||
| ^1Ag | 3 | 0.9832008 | 26.75425 | 215787.629 | 96.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7977403 | 21.70762 | 175083.747 | 99.00 |
|
||
| ^3Ag | 2 | 0.8226011 | 22.38411 | 180540.070 | 98.82 |
|
||
| ^3Ag | 3 | 0.9457800 | 25.73598 | 207574.724 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4796033 | 13.05067 | 105260.761 | 97.06 |
|
||
| ^1B3u | 2 | 0.7136106 | 19.41833 | 156619.416 | 96.45 |
|
||
| ^1B3u | 3 | 0.9481340 | 25.80004 | 208091.355 | 94.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4282909 | 11.65439 | 93998.990 | 99.07 |
|
||
| ^3B3u | 2 | 0.6891515 | 18.75277 | 151251.270 | 98.73 |
|
||
| ^3B3u | 3 | 0.9261692 | 25.20234 | 203270.634 | 98.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4796033 | 13.05067 | 105260.761 | 97.06 |
|
||
| ^1B2u | 2 | 0.7136106 | 19.41833 | 156619.416 | 96.45 |
|
||
| ^1B2u | 3 | 0.9481340 | 25.80004 | 208091.355 | 94.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4282909 | 11.65439 | 93998.990 | 99.07 |
|
||
| ^3B2u | 2 | 0.6891515 | 18.75277 | 151251.270 | 98.73 |
|
||
| ^3B2u | 3 | 0.9261692 | 25.20234 | 203270.634 | 98.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8370568 | 22.77747 | 183712.725 | 96.53 |
|
||
| ^1B1g | 2 | 0.8371011 | 22.77868 | 183722.462 | 96.34 |
|
||
| ^1B1g | 3 | 1.0353794 | 28.17411 | 227239.515 | 94.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8226017 | 22.38413 | 180540.210 | 98.82 |
|
||
| ^3B1g | 2 | 0.8375740 | 22.79155 | 183826.253 | 98.71 |
|
||
| ^3B1g | 3 | 1.0279034 | 27.97067 | 225598.712 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6774441 | 18.43419 | 148681.784 | 96.45 |
|
||
| ^1B1u | 2 | 0.6957581 | 18.93254 | 152701.255 | 96.05 |
|
||
| ^1B1u | 3 | 0.8920687 | 24.27442 | 195786.447 | 96.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6459492 | 17.57717 | 141769.453 | 98.90 |
|
||
| ^3B1u | 2 | 0.6661717 | 18.12745 | 146207.786 | 98.79 |
|
||
| ^3B1u | 3 | 0.7865303 | 21.40258 | 172623.446 | 99.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5835782 | 15.87997 | 128080.613 | 96.33 |
|
||
| ^1B2g | 2 | 0.7570940 | 20.60158 | 166162.920 | 96.15 |
|
||
| ^1B2g | 3 | 0.8353693 | 22.73155 | 183342.358 | 95.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5706050 | 15.52695 | 125233.330 | 98.76 |
|
||
| ^3B2g | 2 | 0.7535076 | 20.50398 | 165375.802 | 98.70 |
|
||
| ^3B2g | 3 | 0.7907239 | 21.51669 | 173543.826 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5835782 | 15.87997 | 128080.613 | 96.33 |
|
||
| ^1B3g | 2 | 0.7570940 | 20.60158 | 166162.920 | 96.15 |
|
||
| ^1B3g | 3 | 0.8353693 | 22.73155 | 183342.358 | 95.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5706050 | 15.52695 | 125233.330 | 98.76 |
|
||
| ^3B3g | 2 | 0.7535076 | 20.50398 | 165375.802 | 98.70 |
|
||
| ^3B3g | 3 | 0.7907239 | 21.51669 | 173543.826 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6774436 | 18.43418 | 148681.683 | 96.45 |
|
||
| ^1Au | 2 | 0.6804211 | 18.51520 | 149335.170 | 96.57 |
|
||
| ^1Au | 3 | 1.1957060 | 32.53682 | 262427.133 | 94.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6661724 | 18.12747 | 146207.942 | 98.79 |
|
||
| ^3Au | 2 | 0.6811651 | 18.53544 | 149498.454 | 98.71 |
|
||
| ^3Au | 3 | 1.1887031 | 32.34626 | 260890.181 | 98.14 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.3430202347
|
||
2 ^1Ag -198.2886931498
|
||
3 ^1Ag -198.1969202894
|
||
1 ^3Ag -198.3823808227
|
||
2 ^3Ag -198.3575199863
|
||
3 ^3Ag -198.2343410374
|
||
1 ^1B3u -198.7005177577
|
||
2 ^1B3u -198.4665105079
|
||
3 ^1B3u -198.2319870933
|
||
1 ^3B3u -198.7518301632
|
||
2 ^3B3u -198.4909695793
|
||
3 ^3B3u -198.2539519159
|
||
1 ^1B2u -198.7005177577
|
||
2 ^1B2u -198.4665105079
|
||
3 ^1B2u -198.2319870933
|
||
1 ^3B2u -198.7518301632
|
||
2 ^3B2u -198.4909695793
|
||
3 ^3B2u -198.2539519159
|
||
1 ^1B1g -198.3430643061
|
||
2 ^1B1g -198.3430199394
|
||
3 ^1B1g -198.1447416553
|
||
1 ^3B1g -198.3575193494
|
||
2 ^3B1g -198.3425470341
|
||
3 ^3B1g -198.1522177043
|
||
1 ^1B1u -198.5026770192
|
||
2 ^1B1u -198.4843629632
|
||
3 ^1B1u -198.2880523809
|
||
1 ^3B1u -198.5341719155
|
||
2 ^3B1u -198.5139493852
|
||
3 ^3B1u -198.3935907798
|
||
1 ^1B2g -198.5965428636
|
||
2 ^1B2g -198.4230271024
|
||
3 ^1B2g -198.3447518235
|
||
1 ^3B2g -198.6095160401
|
||
2 ^3B2g -198.4266134773
|
||
3 ^3B2g -198.3893972193
|
||
1 ^1B3g -198.5965428636
|
||
2 ^1B3g -198.4230271024
|
||
3 ^1B3g -198.3447518235
|
||
1 ^3B3g -198.6095160401
|
||
2 ^3B3g -198.4266134773
|
||
3 ^3B3g -198.3893972193
|
||
1 ^1Au -198.5026774813
|
||
2 ^1Au -198.4996999723
|
||
3 ^1Au -197.9844150696
|
||
1 ^3Au -198.5139486729
|
||
2 ^3Au -198.4989559966
|
||
3 ^3Au -197.9914179391
|
||
|
||
|
||
Total SCF energy: -198.6399123921
|
||
Total RSTAR energy: -199.1801210796
|
||
Total CCSD energy: -199.1802405763
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8430320 | 22.94007 | 185024.128 | 96.73 |
|
||
| ^1Ag | 2 | 0.9040291 | 24.59988 | 198411.444 | 96.03 |
|
||
| ^1Ag | 3 | 0.9881987 | 26.89026 | 216884.552 | 96.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8015543 | 21.81140 | 175920.831 | 99.11 |
|
||
| ^3Ag | 2 | 0.8283741 | 22.54121 | 181807.098 | 98.95 |
|
||
| ^3Ag | 3 | 0.9488138 | 25.81854 | 208240.565 | 98.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4827296 | 13.13574 | 105946.894 | 96.92 |
|
||
| ^1B3u | 2 | 0.7191764 | 19.56979 | 157840.981 | 96.33 |
|
||
| ^1B3u | 3 | 0.9559254 | 26.01205 | 209801.382 | 94.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4285236 | 11.66072 | 94050.054 | 99.05 |
|
||
| ^3B3u | 2 | 0.6942143 | 18.89053 | 152362.433 | 98.80 |
|
||
| ^3B3u | 3 | 0.9318622 | 25.35726 | 204520.109 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4827296 | 13.13574 | 105946.894 | 96.92 |
|
||
| ^1B2u | 2 | 0.7191764 | 19.56979 | 157840.981 | 96.33 |
|
||
| ^1B2u | 3 | 0.9559254 | 26.01205 | 209801.382 | 94.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4285236 | 11.66072 | 94050.054 | 99.05 |
|
||
| ^3B2u | 2 | 0.6942143 | 18.89053 | 152362.433 | 98.80 |
|
||
| ^3B2u | 3 | 0.9318622 | 25.35726 | 204520.109 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8430322 | 22.94007 | 185024.179 | 96.29 |
|
||
| ^1B1g | 2 | 0.8438315 | 22.96182 | 185199.598 | 96.68 |
|
||
| ^1B1g | 3 | 1.0435485 | 28.39640 | 229032.424 | 94.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8283727 | 22.54117 | 181806.801 | 98.95 |
|
||
| ^3B1g | 2 | 0.8433962 | 22.94998 | 185104.073 | 98.80 |
|
||
| ^3B1g | 3 | 1.0369073 | 28.21568 | 227574.855 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6837470 | 18.60570 | 150065.116 | 96.54 |
|
||
| ^1B1u | 2 | 0.7069539 | 19.23719 | 155158.436 | 96.31 |
|
||
| ^1B1u | 3 | 0.8959731 | 24.38067 | 196643.371 | 96.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6500242 | 17.68806 | 142663.824 | 99.01 |
|
||
| ^3B1u | 2 | 0.6718764 | 18.28269 | 147459.828 | 98.91 |
|
||
| ^3B1u | 3 | 0.7817793 | 21.27330 | 171580.726 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5901284 | 16.05821 | 129518.220 | 96.37 |
|
||
| ^1B2g | 2 | 0.7634830 | 20.77543 | 167565.145 | 96.08 |
|
||
| ^1B2g | 3 | 0.8343198 | 22.70300 | 183112.024 | 94.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5762797 | 15.68137 | 126478.764 | 98.87 |
|
||
| ^3B2g | 2 | 0.7585541 | 20.64131 | 166483.369 | 98.79 |
|
||
| ^3B2g | 3 | 0.7903079 | 21.50537 | 173452.525 | 98.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5901284 | 16.05821 | 129518.220 | 96.37 |
|
||
| ^1B3g | 2 | 0.7634830 | 20.77543 | 167565.145 | 96.08 |
|
||
| ^1B3g | 3 | 0.8343198 | 22.70300 | 183112.024 | 94.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5762797 | 15.68137 | 126478.764 | 98.87 |
|
||
| ^3B3g | 2 | 0.7585541 | 20.64131 | 166483.369 | 98.79 |
|
||
| ^3B3g | 3 | 0.7903079 | 21.50537 | 173452.525 | 98.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6837469 | 18.60570 | 150065.087 | 96.54 |
|
||
| ^1Au | 2 | 0.6869291 | 18.69229 | 150763.512 | 96.68 |
|
||
| ^1Au | 3 | 1.2048164 | 32.78472 | 264426.630 | 94.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6718768 | 18.28270 | 147459.912 | 98.91 |
|
||
| ^3Au | 2 | 0.6874585 | 18.70670 | 150879.710 | 98.84 |
|
||
| ^3Au | 3 | 1.1971028 | 32.57482 | 262733.683 | 98.18 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.3372086109
|
||
2 ^1Ag -198.2762115098
|
||
3 ^1Ag -198.1920418352
|
||
1 ^3Ag -198.3786862857
|
||
2 ^3Ag -198.3518664791
|
||
3 ^3Ag -198.2314267381
|
||
1 ^1B3u -198.6975110019
|
||
2 ^1B3u -198.4610641421
|
||
3 ^1B3u -198.2243151347
|
||
1 ^3B3u -198.7517169959
|
||
2 ^3B3u -198.4860262456
|
||
3 ^3B3u -198.2483783863
|
||
1 ^1B2u -198.6975110019
|
||
2 ^1B2u -198.4610641421
|
||
3 ^1B2u -198.2243151347
|
||
1 ^3B2u -198.7517169959
|
||
2 ^3B2u -198.4860262456
|
||
3 ^3B2u -198.2483783863
|
||
1 ^1B1g -198.3372083803
|
||
2 ^1B1g -198.3364091126
|
||
3 ^1B1g -198.1366920605
|
||
1 ^3B1g -198.3518678312
|
||
2 ^3B1g -198.3368443574
|
||
3 ^3B1g -198.1433332325
|
||
1 ^1B1u -198.4964935925
|
||
2 ^1B1u -198.4732867170
|
||
3 ^1B1u -198.2842674431
|
||
1 ^3B1u -198.5302163598
|
||
2 ^3B1u -198.5083641557
|
||
3 ^3B1u -198.3984612578
|
||
1 ^1B2g -198.5901121393
|
||
2 ^1B2g -198.4167575939
|
||
3 ^1B2g -198.3459207975
|
||
1 ^3B2g -198.6039609201
|
||
2 ^3B2g -198.4216865238
|
||
3 ^3B2g -198.3899327146
|
||
1 ^1B3g -198.5901121393
|
||
2 ^1B3g -198.4167575939
|
||
3 ^1B3g -198.3459207975
|
||
1 ^3B3g -198.6039609201
|
||
2 ^3B3g -198.4216865238
|
||
3 ^3B3g -198.3899327146
|
||
1 ^1Au -198.4964937259
|
||
2 ^1Au -198.4933114676
|
||
3 ^1Au -197.9754241914
|
||
1 ^3Au -198.5083637736
|
||
2 ^3Au -198.4927820272
|
||
3 ^3Au -197.9831378253
|
||
|
||
|
||
Total SCF energy: -198.6399123921
|
||
Total RSTAR energy: -199.1802405763
|
||
Total CC3 energy: -199.1947064572
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8438593 | 22.96258 | 185205.716 | 95.50 |
|
||
| ^1Ag | 2 | 0.9033540 | 24.58151 | 198263.292 | 93.64 |
|
||
| ^1Ag | 3 | 0.9868476 | 26.85349 | 216588.004 | 95.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8043859 | 21.88845 | 176542.299 | 98.89 |
|
||
| ^3Ag | 2 | 0.8304008 | 22.59636 | 182251.916 | 98.67 |
|
||
| ^3Ag | 3 | 0.9488667 | 25.81998 | 208252.163 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4828861 | 13.14000 | 105981.247 | 96.33 |
|
||
| ^1B3u | 2 | 0.7184071 | 19.54885 | 157672.142 | 95.23 |
|
||
| ^1B3u | 3 | 0.9537946 | 25.95407 | 209333.716 | 92.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4289357 | 11.67193 | 94140.496 | 98.87 |
|
||
| ^3B3u | 2 | 0.6940109 | 18.88500 | 152317.787 | 98.40 |
|
||
| ^3B3u | 3 | 0.9302996 | 25.31474 | 204177.150 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4828861 | 13.14000 | 105981.247 | 96.33 |
|
||
| ^1B2u | 2 | 0.7184071 | 19.54885 | 157672.142 | 95.23 |
|
||
| ^1B2u | 3 | 0.9537946 | 25.95407 | 209333.716 | 92.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4289357 | 11.67193 | 94140.496 | 98.87 |
|
||
| ^3B2u | 2 | 0.6940109 | 18.88500 | 152317.787 | 98.40 |
|
||
| ^3B2u | 3 | 0.9302996 | 25.31474 | 204177.150 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8438579 | 22.96254 | 185205.405 | 94.81 |
|
||
| ^1B1g | 2 | 0.8454978 | 23.00716 | 185565.308 | 95.79 |
|
||
| ^1B1g | 3 | 0.9868044 | 26.85231 | 216578.526 | 1.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8304049 | 22.59647 | 182252.812 | 98.67 |
|
||
| ^3B1g | 2 | 0.8443002 | 22.97458 | 185302.480 | 98.21 |
|
||
| ^3B1g | 3 | 0.9465570 | 25.75713 | 207745.252 | 5.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6853298 | 18.64877 | 150412.498 | 95.64 |
|
||
| ^1B1u | 2 | 0.7087806 | 19.28690 | 155559.351 | 95.26 |
|
||
| ^1B1u | 3 | 0.8943354 | 24.33610 | 196283.934 | 95.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6526902 | 17.76060 | 143248.936 | 98.74 |
|
||
| ^3B1u | 2 | 0.6738650 | 18.33680 | 147896.263 | 98.61 |
|
||
| ^3B1u | 3 | 0.7817901 | 21.27359 | 171583.096 | 99.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5908056 | 16.07664 | 129666.833 | 95.41 |
|
||
| ^1B2g | 2 | 0.7643986 | 20.80034 | 167766.098 | 94.84 |
|
||
| ^1B2g | 3 | 0.8310444 | 22.61387 | 182393.164 | 92.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5777486 | 15.72134 | 126801.168 | 98.56 |
|
||
| ^3B2g | 2 | 0.7600832 | 20.68292 | 166818.976 | 98.40 |
|
||
| ^3B2g | 3 | 0.7879890 | 21.44227 | 172943.597 | 98.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5908056 | 16.07664 | 129666.833 | 95.41 |
|
||
| ^1B3g | 2 | 0.7643986 | 20.80034 | 167766.098 | 94.84 |
|
||
| ^1B3g | 3 | 0.8310444 | 22.61387 | 182393.164 | 92.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5777486 | 15.72134 | 126801.168 | 98.56 |
|
||
| ^3B3g | 2 | 0.7600832 | 20.68292 | 166818.976 | 98.40 |
|
||
| ^3B3g | 3 | 0.7879890 | 21.44227 | 172943.597 | 98.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6853245 | 18.64863 | 150411.336 | 95.64 |
|
||
| ^1Au | 2 | 0.6885626 | 18.73674 | 151122.029 | 95.79 |
|
||
| ^1Au | 3 | 1.0954000 | 29.80735 | 240412.509 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6738702 | 18.33694 | 147897.415 | 98.61 |
|
||
| ^3Au | 2 | 0.6891941 | 18.75393 | 151260.621 | 98.50 |
|
||
| ^3Au | 3 | 1.0333101 | 28.11780 | 226785.361 | 0.04 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.3508471167
|
||
2 ^1Ag -198.2913524224
|
||
3 ^1Ag -198.2078588915
|
||
1 ^3Ag -198.3903205486
|
||
2 ^3Ag -198.3643056199
|
||
3 ^3Ag -198.2458397755
|
||
1 ^1B3u -198.7118203629
|
||
2 ^1B3u -198.4762993125
|
||
3 ^1B3u -198.2409118602
|
||
1 ^3B3u -198.7657707935
|
||
2 ^3B3u -198.5006955495
|
||
3 ^3B3u -198.2644069023
|
||
1 ^1B2u -198.7118203629
|
||
2 ^1B2u -198.4762993125
|
||
3 ^1B2u -198.2409118602
|
||
1 ^3B2u -198.7657707935
|
||
2 ^3B2u -198.5006955495
|
||
3 ^3B2u -198.2644069023
|
||
1 ^1B1g -198.3508485326
|
||
2 ^1B1g -198.3492086938
|
||
3 ^1B1g -198.2079020736
|
||
1 ^3B1g -198.3643015366
|
||
2 ^3B1g -198.3504062289
|
||
3 ^3B1g -198.2481494343
|
||
1 ^1B1u -198.5093766850
|
||
2 ^1B1u -198.4859258975
|
||
3 ^1B1u -198.3003710404
|
||
1 ^3B1u -198.5420162742
|
||
2 ^3B1u -198.5208414919
|
||
3 ^3B1u -198.4129163388
|
||
1 ^1B2g -198.6039008889
|
||
2 ^1B2g -198.4303078626
|
||
3 ^1B2g -198.3636620487
|
||
1 ^3B2g -198.6169578196
|
||
2 ^3B2g -198.4346232689
|
||
3 ^3B2g -198.4067174425
|
||
1 ^1B3g -198.6039008889
|
||
2 ^1B3g -198.4303078626
|
||
3 ^1B3g -198.3636620487
|
||
1 ^3B3g -198.6169578196
|
||
2 ^3B3g -198.4346232689
|
||
3 ^3B3g -198.4067174425
|
||
1 ^1Au -198.5093819791
|
||
2 ^1Au -198.5061438233
|
||
3 ^1Au -198.0993064566
|
||
1 ^3Au -198.5208362449
|
||
2 ^3Au -198.5055123491
|
||
3 ^3Au -198.1613963139
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 81415.921 20511.257
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 01:47:01 2020
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 22 hours 36 minutes 59 seconds
|
||
Total wall time used in DALTON: 5 hours 41 minutes 52 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 01:47:01 2020
|
||
Host name : nazare063.cluster
|