18412 lines
865 KiB
Plaintext
18412 lines
865 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
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 08:25:54 2019
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Host name : nazare024.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
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Content of the .mol file
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||
----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.600
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||
|
||
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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||
*******************************************************************
|
||
|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
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|
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Symmetry Independent Centres
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||
----------------------------
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7 : 0.00000000 0.00000000 0.80000000 Isotope 1
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||
|
||
The following elements were found: X Y Z
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||
|
||
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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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|
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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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||
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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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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
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||
i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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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
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
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||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.846684 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.846684
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.019213 0.000000 1.000000 0.000000
|
||
IC 5.019213 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 100688.90 MHz ( 3.358620 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 30.625000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.787787 -1.430395 -0.399542
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.703235
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.703235
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.729670 -0.788625 -0.141581
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.314165
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.314165
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:54 2019
|
||
Host name : nazare024.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 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.036963773 3.65D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.991380
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.598728762 6.83D-01 -5.62D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.966497
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.619791960 1.28D-01 -2.11D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.975051
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.621036647 2.04D-02 -1.24D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974860
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.621072763 1.84D-03 -3.61D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974955
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.621073121 2.33D-04 -3.58D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974954
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.621073127 2.31D-05 -5.51D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974956
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.621073127 1.01D-06 -5.10D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974956
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.621073127 2.27D-07 -5.68D-14 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.621073126644 2.27D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.62799067 -1.64612170 -0.64195031 0.74043727 0.88682197
|
||
1.69534635 2.90360227 3.83727577
|
||
|
||
2 B3u -0.74676677 0.77796218 2.21174733
|
||
|
||
3 B2u -0.74676677 0.77796218 2.21174733
|
||
|
||
4 B1g 1.69534635
|
||
|
||
5 B1u -15.60486171 -0.68393165 0.62893448 1.44428684 2.03829300
|
||
2.50101372 4.48015009 4.82782466
|
||
|
||
6 B2g 0.32728538 1.13832610 3.32849376
|
||
|
||
7 B3g 0.32728538 1.13832610 3.32849376
|
||
|
||
8 Au 2.50101372
|
||
|
||
E(LUMO) : 0.32728538 au (symmetry 7)
|
||
- E(HOMO) : -0.64195031 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.96923569 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.028 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.621073126644
|
||
@ Nuclear repulsion: 30.625000000000
|
||
@ Electronic energy: -139.246073126644
|
||
|
||
@ Final gradient norm: 0.000000227045
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:54 2019
|
||
Host name : nazare024.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7056 -0.0582 0.0122 -0.1767 -0.3246 -0.0000 -0.4790
|
||
2 N :s 0.0049 0.6218 0.2162 -0.6528 -1.4160 -0.0000 -0.9955
|
||
3 N :s -0.0000 -0.2198 0.2418 0.4247 1.9481 0.0000 1.2023
|
||
4 N :pz -0.0052 -0.4102 0.6740 0.5057 -0.5038 0.0000 0.2182
|
||
5 N :pz 0.0027 0.1687 -0.1219 -1.4307 0.3950 -0.0000 -0.9099
|
||
6 N :dxx -0.0016 -0.0093 0.0070 -0.0210 -0.1100 -0.3041 -0.4313
|
||
7 N :dyy -0.0016 -0.0093 0.0070 -0.0210 -0.1100 0.3041 -0.4313
|
||
8 N :dzz 0.0002 0.0266 -0.0240 -0.0246 -0.1849 0.0000 0.4005
|
||
|
||
Orbital 8
|
||
1 N :s 0.6664
|
||
2 N :s 3.4487
|
||
3 N :s -1.2981
|
||
4 N :pz 0.0257
|
||
5 N :pz 0.2083
|
||
6 N :dxx -0.3890
|
||
7 N :dyy -0.3890
|
||
8 N :dzz -0.9001
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6685 -0.8124 0.5774
|
||
2 N :px -0.1204 0.9894 -0.3849
|
||
3 N :dxz -0.0525 0.0904 0.6368
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6685 -0.8124 0.5774
|
||
2 N :py -0.1204 0.9894 -0.3849
|
||
3 N :dyz -0.0525 0.0904 0.6368
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6083
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7104 -0.0072 -0.0167 -0.5532 -0.3461 -0.0000 0.3405
|
||
2 N :s 0.0113 0.5738 0.3047 -1.9339 -1.6937 -0.0000 2.6230
|
||
3 N :s -0.0041 0.0586 8.3269 10.9264 9.9980 0.0000 6.2535
|
||
4 N :pz -0.0065 0.3734 0.1032 -0.7856 0.3294 -0.0000 -1.1488
|
||
5 N :pz 0.0027 -0.0128 -3.9799 -2.8709 -3.5260 -0.0000 -1.9652
|
||
6 N :dxx -0.0012 0.0042 -0.0201 -0.0569 -0.2368 -0.4390 -0.7459
|
||
7 N :dyy -0.0012 0.0042 -0.0201 -0.0569 -0.2368 0.4390 -0.7459
|
||
8 N :dzz 0.0003 -0.0045 0.0383 -0.1710 0.2795 0.0000 -0.1622
|
||
|
||
Orbital 8
|
||
1 N :s -1.1894
|
||
2 N :s -3.3396
|
||
3 N :s 5.0059
|
||
4 N :pz 2.6705
|
||
5 N :pz -1.9124
|
||
6 N :dxx -0.1626
|
||
7 N :dyy -0.1626
|
||
8 N :dzz -0.9042
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.5559 -1.0715 -1.2280
|
||
2 N :px 0.7532 1.8455 -0.0778
|
||
3 N :dxz 0.0042 -0.2145 1.4183
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.5559 -1.0715 -1.2280
|
||
2 N :py 0.7532 1.8455 -0.0778
|
||
3 N :dyz 0.0042 -0.2145 1.4183
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.8780
|
||
|
||
Total CPU time used in SIRIUS : 0.07 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:25:54 2019
|
||
Host name : nazare024.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -108.8774637631853608
|
||
Iter. 1: Coupled cluster CC2 energy : -108.8774526343487139
|
||
Iter. 2: Coupled cluster CC2 energy : -108.8787350935689915
|
||
Iter. 3: Coupled cluster CC2 energy : -108.8788192636526588
|
||
Iter. 4: Coupled cluster CC2 energy : -108.8788107316105709
|
||
Iter. 5: Coupled cluster CC2 energy : -108.8788106749371565
|
||
Iter. 6: Coupled cluster CC2 energy : -108.8788107525872704
|
||
Iter. 7: Coupled cluster CC2 energy : -108.8788107495292508
|
||
|
||
CC2 energy converged to within 0.10D-07 is -108.878810749529
|
||
Final 2-norm of the CC vector function: 1.34828657D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6210731266
|
||
|
||
Total MP2 energy: -108.8774637632
|
||
|
||
Total CC2 energy: -108.8788107495
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9351995896 25.4480753453
|
||
2 0.9824546215 26.7339501758
|
||
3 1.0992605652 29.9124015856
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.943611159939621
|
||
@@ 1 2 -107.896356127982116
|
||
@@ 1 3 -107.779550184363359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8993 %
|
||
|
||
Double Excitation Contribution : 3.1007 %
|
||
|
||
||T1||/||T2|| : 5.5903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.325624 |
|
||
| 5 5 | 1 2 | 26 | | 0.891190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.038628 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.039137 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.066882 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.066884 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.041336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.196875
|
||
|
||
Printed all double excitations greater than 0.035218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7216 %
|
||
|
||
Double Excitation Contribution : 4.2784 %
|
||
|
||
||T1||/||T2|| : 4.7301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.898577 |
|
||
| 5 5 | 1 2 | 26 | | -0.351769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.046147 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.062464 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.062463 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.083260 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.083261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195675
|
||
|
||
Printed all double excitations greater than 0.041368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1039 %
|
||
|
||
Double Excitation Contribution : 3.8961 %
|
||
|
||
||T1||/||T2|| : 4.9666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.923568 |
|
||
| 2 2 | 1 1 | 16 | | -0.225007 |
|
||
| 3 3 | 1 1 | 18 | | -0.224942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.075066 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.075066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196065
|
||
|
||
Printed all double excitations greater than 0.039477
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8441318419 22.9699958746
|
||
2 0.9595614167 26.1109943825
|
||
3 1.0139390651 27.5906854672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.034678907599542
|
||
@@ 1 2 -107.919249332842426
|
||
@@ 1 3 -107.864871684383274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1397 % / 0.3641 %
|
||
|
||
||T1||/||T2|| : 14.0530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.489806 |
|
||
| 1 1 | 2 3 | 12 | | -0.256346 |
|
||
| 5 5 | 1 2 | 26 | | 0.820614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.020565 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.020565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199496
|
||
|
||
|
||
Printed all double excitations greater than 0.014196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4064 % / 0.8640 %
|
||
|
||
||T1||/||T2|| : 8.8159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.837742 |
|
||
| 1 1 | 2 3 | 12 | | 0.320090 |
|
||
| 5 5 | 1 2 | 26 | | -0.363222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.029027 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.029028 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026265 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026265 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.037584 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.037584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198726
|
||
|
||
|
||
Printed all double excitations greater than 0.022542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5742 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5247 % / 0.9012 %
|
||
|
||
||T1||/||T2|| : 8.3148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.215455 |
|
||
| 1 1 | 2 3 | 12 | | 0.685171 |
|
||
| 2 2 | 1 1 | 16 | | 0.393308 |
|
||
| 3 3 | 1 1 | 18 | | 0.393302 |
|
||
| 5 5 | 1 2 | 26 | | 0.390948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 2 1 | 16 8 | (+) 624 | -0.024245 |
|
||
| 7 1 5 3 | 1 2 2 1 | 16 9 | (+) 796 | -0.024245 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.027902 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.031709 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.027903 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.031708 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.031816 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.031816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198569
|
||
|
||
|
||
Printed all double excitations greater than 0.023881
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6162760015 16.7697230550
|
||
2 0.9691629703 26.3722659462
|
||
3 1.1171851975 30.4001556432
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.262534748073719
|
||
@@ 2 2 -107.909647779256417
|
||
@@ 2 3 -107.761625552018302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1416 %
|
||
|
||
Double Excitation Contribution : 3.8584 %
|
||
|
||
||T1||/||T2|| : 4.9917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.971173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.105815 |
|
||
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039984 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.082636 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.042797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196104
|
||
|
||
Printed all double excitations greater than 0.039286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8535 %
|
||
|
||
Double Excitation Contribution : 3.1465 %
|
||
|
||
||T1||/||T2|| : 5.5481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.979215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.047068 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.038440 |
|
||
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.039848 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.069996 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.070952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.196828
|
||
|
||
Printed all double excitations greater than 0.035477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8643 %
|
||
|
||
Double Excitation Contribution : 2.1357 %
|
||
|
||
||T1||/||T2|| : 6.7692
|
||
|
||
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 | 7 | | 0.980797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.056525 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.043004 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.042672 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.040616 |
|
||
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.035415 |
|
||
| 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | -0.033573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.197853
|
||
|
||
Printed all double excitations greater than 0.029228
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5082925430 13.8313436796
|
||
2 0.9415960831 25.6221327871
|
||
3 1.0864242036 29.5631064181
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.370518206494410
|
||
@@ 2 2 -107.937214666455716
|
||
@@ 2 3 -107.792386545966792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2168 % / 0.6212 %
|
||
|
||
||T1||/||T2|| : 10.8781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.983225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.026488 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.026587 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037475 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199160
|
||
|
||
|
||
Printed all double excitations greater than 0.018308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0818 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2692 % / 0.6490 %
|
||
|
||
||T1||/||T2|| : 10.3879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.982709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.026348 |
|
||
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.023159 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.033738 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.034002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1270 % / 0.4185 %
|
||
|
||
||T1||/||T2|| : 13.5020
|
||
|
||
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 | 7 | | 0.974353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.019596 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | -0.015106 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.021029 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.019485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.014772
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6162760015 16.7697230550
|
||
2 0.9691629703 26.3722659462
|
||
3 1.1171851975 30.4001556432
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.262534748073719
|
||
@@ 3 2 -107.909647779256417
|
||
@@ 3 3 -107.761625552018288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1416 %
|
||
|
||
Double Excitation Contribution : 3.8584 %
|
||
|
||
||T1||/||T2|| : 4.9917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.971173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.082636 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.105815 |
|
||
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039984 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.042797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196104
|
||
|
||
Printed all double excitations greater than 0.039286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8535 %
|
||
|
||
Double Excitation Contribution : 3.1465 %
|
||
|
||
||T1||/||T2|| : 5.5481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.979215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.047068 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.038440 |
|
||
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.039848 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.070952 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.069996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.196828
|
||
|
||
Printed all double excitations greater than 0.035477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8643 %
|
||
|
||
Double Excitation Contribution : 2.1357 %
|
||
|
||
||T1||/||T2|| : 6.7692
|
||
|
||
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 | 8 | | 0.980797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.056525 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.042672 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.040616 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.043004 |
|
||
| 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.033573 |
|
||
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.035415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.197853
|
||
|
||
Printed all double excitations greater than 0.029228
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5082925430 13.8313436796
|
||
2 0.9415960831 25.6221327871
|
||
3 1.0864242036 29.5631064181
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.370518206494410
|
||
@@ 3 2 -107.937214666455716
|
||
@@ 3 3 -107.792386545966806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2168 % / 0.6212 %
|
||
|
||
||T1||/||T2|| : 10.8781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.983225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037475 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.026488 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020885 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.026587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199160
|
||
|
||
|
||
Printed all double excitations greater than 0.018308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0818 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2692 % / 0.6490 %
|
||
|
||
||T1||/||T2|| : 10.3879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.982709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.026348 |
|
||
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.023159 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.034002 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.033738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1270 % / 0.4185 %
|
||
|
||
||T1||/||T2|| : 13.5020
|
||
|
||
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 | 8 | | 0.974353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.019596 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.019485 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.021029 |
|
||
| 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | 0.015106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.014772
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no.739
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1003479256 29.9419901678
|
||
2 1.1036228025 30.0311041018
|
||
3 1.7897188170 48.7007263566
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.778462823940373
|
||
@@ 4 2 -107.775187947027334
|
||
@@ 4 3 -107.089091932551412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0112 %
|
||
|
||
Double Excitation Contribution : 1.9888 %
|
||
|
||
||T1||/||T2|| : 7.0201
|
||
|
||
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 | 6 | | 0.700027 |
|
||
| 3 2 | 1 1 | 4 | | 0.700027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.032332 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.032332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
Printed all double excitations greater than 0.028205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1484 %
|
||
|
||
Double Excitation Contribution : 1.8516 %
|
||
|
||
||T1||/||T2|| : 7.2807
|
||
|
||
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 | 6 | | -0.700527 |
|
||
| 3 2 | 1 1 | 4 | | 0.700527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.028822 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.028822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.198140
|
||
|
||
Printed all double excitations greater than 0.027214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.7007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3738 %
|
||
|
||
Double Excitation Contribution : 11.6262 %
|
||
|
||
||T1||/||T2|| : 2.7570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | 0.938529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.298915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.188015
|
||
|
||
Printed all double excitations greater than 0.068194
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0759766636 29.2788143929
|
||
2 1.1044868595 30.0546162879
|
||
3 1.7825615160 48.5059662889
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.802834085974823
|
||
@@ 4 2 -107.774323890060487
|
||
@@ 4 3 -107.096249233562759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1081 % / 0.4059 %
|
||
|
||
||T1||/||T2|| : 13.9125
|
||
|
||
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 | 6 | | 0.705242 |
|
||
| 3 2 | 1 1 | 4 | | 0.705242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004157 |
|
||
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | -0.002875 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004153 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004157 |
|
||
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.002875 |
|
||
| 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003575 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.003195 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003575 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004153 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003195 |
|
||
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.004662 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.006736 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005043 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008788 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.004041 |
|
||
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.003348 |
|
||
| 1 2 3 1 | 1 2 1 3 | 8 6 | (-) 98 | -0.003063 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.005451 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.009101 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.003819 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.009477 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005043 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.008788 |
|
||
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.003348 |
|
||
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.004662 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.004041 |
|
||
| 3 1 1 2 | 2 3 3 1 | 6 9 | (-) 150 | 0.003063 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.006736 |
|
||
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 169 | -0.004108 |
|
||
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 169 | -0.003161 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.004167 |
|
||
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 135 | -0.003161 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.006081 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004167 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008318 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.006081 |
|
||
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005951 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.006414 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.010589 |
|
||
| 7 1 5 2 | 2 3 2 1 | 17 9 | (+) 161 | -0.003454 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.005451 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.009101 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009477 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.003819 |
|
||
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005951 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.006414 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.010589 |
|
||
| 1 6 3 5 | 1 2 1 2 | 8 17 | (+) 296 | -0.003454 |
|
||
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.003066 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.003921 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.004923 |
|
||
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | 0.003077 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.011205 |
|
||
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003040 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.009767 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.004972 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.008257 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.003504 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.003961 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.006228 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.006701 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.003556 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003696 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.002920 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.007157 |
|
||
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005755 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.003921 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.004923 |
|
||
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | 0.003077 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.006228 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.006701 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.002920 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.007157 |
|
||
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005755 |
|
||
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.003066 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.009767 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.011205 |
|
||
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003040 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.004972 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.008257 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.003504 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.003961 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003556 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003696 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.003637 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.003646 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008717 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.003637 |
|
||
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.003532 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.003112 |
|
||
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.002990 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.003646 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.008717 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.003112 |
|
||
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.002990 |
|
||
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.003532 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003930 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003930 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.004175 |
|
||
| 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | -0.004021 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.011409 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006234 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.004841 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.003924 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.003222 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.009097 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.004061 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.014273 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.007545 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | 0.003258 |
|
||
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | -0.002894 |
|
||
| 6 5 3 1 | 1 2 1 3 | 7 14 | (+) 1153 | 0.003681 |
|
||
| 6 5 3 1 | 1 2 1 3 | 7 14 | (-) 1153 | -0.003889 |
|
||
| 6 5 3 1 | 2 2 1 3 | 8 14 | (+) 1154 | -0.002951 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.003136 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.004061 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.003924 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.003222 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.003136 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.004175 |
|
||
| 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | -0.004021 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009097 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.014273 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.007545 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.011409 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006234 |
|
||
| 4 7 5 3 | 1 2 1 1 | 10 23 | (+) 1255 | 0.003681 |
|
||
| 4 7 5 3 | 1 2 1 1 | 10 23 | (-) 1255 | -0.003889 |
|
||
| 4 7 5 3 | 1 2 2 1 | 11 23 | (+) 1256 | -0.002951 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004841 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.003258 |
|
||
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.002894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.002868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1108 % / 0.4695 %
|
||
|
||
||T1||/||T2|| : 13.0888
|
||
|
||
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 | 6 | | -0.705050 |
|
||
| 3 2 | 1 1 | 4 | | 0.705050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.016283 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.016283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199419
|
||
|
||
|
||
Printed all double excitations greater than 0.015236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.5060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2450 % / 0.6498 %
|
||
|
||
||T1||/||T2|| : 10.5242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | -0.991640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 16 7 | (+) 124 | 0.023542 |
|
||
| 1 6 3 5 | 5 1 1 2 | 12 16 | (+) 282 | 0.023542 |
|
||
| 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | 0.032691 |
|
||
| 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | 0.032691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199103
|
||
|
||
|
||
Printed all double excitations greater than 0.018919
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6436053292 17.5133918919
|
||
2 0.8168300335 22.2270758756
|
||
3 0.8801678173 23.9505846453
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.235205420347697
|
||
@@ 5 2 -108.061980716035265
|
||
@@ 5 3 -107.998642932245687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2302 %
|
||
|
||
Double Excitation Contribution : 1.7698 %
|
||
|
||
||T1||/||T2|| : 7.4500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.694178 |
|
||
| 7 3 | 1 1 | 22 | | 0.694178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.026800 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.026800 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.036574 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.036574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.198222
|
||
|
||
Printed all double excitations greater than 0.026607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7289 %
|
||
|
||
Double Excitation Contribution : 2.2711 %
|
||
|
||
||T1||/||T2|| : 6.5598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 31 | | 0.213463 |
|
||
| 5 1 | 1 3 | 13 | | -0.295540 |
|
||
| 6 2 | 1 1 | 19 | | 0.644130 |
|
||
| 7 3 | 1 1 | 22 | | 0.644130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.030142 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.030142 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.038689 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.038689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.197716
|
||
|
||
Printed all double excitations greater than 0.030141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4735 %
|
||
|
||
Double Excitation Contribution : 3.5265 %
|
||
|
||
||T1||/||T2|| : 5.2303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.915140 |
|
||
| 6 2 | 1 1 | 19 | | 0.200963 |
|
||
| 7 3 | 1 1 | 22 | | 0.200963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.046215 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.041977 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.054309 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.074053 |
|
||
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.039295 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.074053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.196442
|
||
|
||
Printed all double excitations greater than 0.037558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5485524189 14.9268706307
|
||
2 0.5917022972 16.1010385469
|
||
3 0.8155573463 22.1924442960
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.330258330601424
|
||
@@ 5 2 -108.287108452334124
|
||
@@ 5 3 -108.063253403209345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1194 % / 0.2665 %
|
||
|
||
||T1||/||T2|| : 16.0670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.689248 |
|
||
| 7 3 | 1 1 | 22 | | 0.689248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.002894 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.002894 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.002915 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003507 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.002915 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003507 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004433 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004095 |
|
||
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.002593 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004366 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006886 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002517 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.002597 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011770 |
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.002820 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009788 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.003302 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003635 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003474 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006214 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003870 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003517 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004001 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004253 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006458 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.002781 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003648 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.002713 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003444 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004433 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004095 |
|
||
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.002593 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004366 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006886 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003517 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004001 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004253 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006458 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008769 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.002713 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.002851 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.002517 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.002597 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.004157 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009788 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004243 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003444 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002781 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003648 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008506 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.003302 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011770 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.002820 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003635 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003474 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006214 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003870 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.003629 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004503 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003629 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004503 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002640 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009111 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002615 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009111 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004964 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003099 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002560 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003248 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003010 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004434 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003926 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003169 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003909 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005621 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005621 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004050 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003244 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003560 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003444 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004920 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.002968 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005621 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.005274 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003040 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003763 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002610 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007849 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007849 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003388 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002610 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007556 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003812 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009111 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002640 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009111 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.002615 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004964 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003099 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.002560 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003248 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003010 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005621 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004434 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003926 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003169 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003909 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005621 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002610 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004050 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003560 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005621 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.005274 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.002968 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003763 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003444 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004920 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007849 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003040 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003244 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002610 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007556 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007849 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003388 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003812 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004095 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004095 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.004157 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008769 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004243 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008506 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.002851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.199614
|
||
|
||
|
||
Printed all double excitations greater than 0.002485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1046 % / 0.3021 %
|
||
|
||
||T1||/||T2|| : 15.6501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.693877 |
|
||
| 7 3 | 1 1 | 22 | | -0.693877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.002847 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003610 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.002847 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003610 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004515 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004350 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004856 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007213 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002557 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.002725 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012049 |
|
||
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.002777 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005536 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010189 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005341 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003841 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005649 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004303 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003732 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004070 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004545 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006345 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003150 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003726 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.010292 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004840 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003278 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004515 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004350 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.004856 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007213 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003732 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004070 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004545 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006345 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003350 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.010292 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003278 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002557 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.002725 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009003 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.005536 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003815 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004840 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003150 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003726 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004428 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010189 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012049 |
|
||
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | 0.002777 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.005341 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003841 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005649 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004303 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.003351 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004426 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003351 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004426 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002797 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009181 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002686 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005609 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005145 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003227 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002685 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003386 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003065 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004525 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004002 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003282 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003951 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005525 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004103 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003208 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003564 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.003589 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.002578 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004420 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003605 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005201 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003245 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005499 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.006250 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003635 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.002735 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003547 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003538 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007545 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003391 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.002662 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003693 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003743 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005609 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002797 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009181 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002686 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005145 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003227 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.002685 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003386 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003065 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004525 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004002 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003282 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.003951 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.005525 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002662 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.003589 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.004103 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (+) 1619 | 0.002737 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.002578 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003564 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004420 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003693 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.005499 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.006250 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003245 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003547 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003605 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.005201 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003635 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002735 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003208 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003538 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.007545 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003391 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003743 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004392 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.004961 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002846 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.002940 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003508 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004414 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004392 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.004961 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002846 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.002940 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009003 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003350 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003815 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004428 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003508 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199593
|
||
|
||
|
||
Printed all double excitations greater than 0.002551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2258 % / 0.5332 %
|
||
|
||
||T1||/||T2|| : 11.4347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.293128 |
|
||
| 5 1 | 1 3 | 13 | | 0.926064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.028654 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.028654 |
|
||
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | 0.017829 |
|
||
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | 0.017829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199240
|
||
|
||
|
||
Printed all double excitations greater than 0.017424
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5219135535 14.2019902280
|
||
2 1.0134111995 27.5763215113
|
||
3 1.0393983853 28.2834688090
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.356897196054817
|
||
@@ 6 2 -107.865399550064311
|
||
@@ 6 3 -107.839412364251956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7176 %
|
||
|
||
Double Excitation Contribution : 3.2824 %
|
||
|
||
||T1||/||T2|| : 5.4282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.972929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.040454 |
|
||
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.037415 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.094809 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.073294 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.040535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196690
|
||
|
||
Printed all double excitations greater than 0.036235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6666 %
|
||
|
||
Double Excitation Contribution : 3.3334 %
|
||
|
||
||T1||/||T2|| : 5.3851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.978646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | -0.037179 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.074363 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.074840 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.052363 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.041270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.196638
|
||
|
||
Printed all double excitations greater than 0.036515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0390 %
|
||
|
||
Double Excitation Contribution : 2.9610 %
|
||
|
||
||T1||/||T2|| : 5.7247
|
||
|
||
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 | 10 | | 0.982223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | -0.037057 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.054420 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.053614 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.048949 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.064645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.197017
|
||
|
||
Printed all double excitations greater than 0.034415
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4590468283 12.4912996156
|
||
2 0.9918987396 26.9909377013
|
||
3 1.0268902092 27.9431040251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.419763921214411
|
||
@@ 6 2 -107.886912009903369
|
||
@@ 6 3 -107.851920540288319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2235 % / 0.5663 %
|
||
|
||
||T1||/||T2|| : 11.2078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.982959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.024291 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.035184 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.019514 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.024229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199209
|
||
|
||
|
||
Printed all double excitations greater than 0.017774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2568 % / 0.6307 %
|
||
|
||
||T1||/||T2|| : 10.5678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.911377 |
|
||
| 5 2 | 1 1 | 10 | | -0.358560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.026989 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.032321 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.022673 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.032518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2440 % / 0.6903 %
|
||
|
||
||T1||/||T2|| : 10.2977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.361107 |
|
||
| 5 2 | 1 1 | 10 | | 0.922675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.025288 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.027921 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.022737 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.020899 |
|
||
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.022030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199064
|
||
|
||
|
||
Printed all double excitations greater than 0.019331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5219135535 14.2019902280
|
||
2 1.0134111995 27.5763215113
|
||
3 1.0393983853 28.2834688090
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.356897196054817
|
||
@@ 7 2 -107.865399550064311
|
||
@@ 7 3 -107.839412364251956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7176 %
|
||
|
||
Double Excitation Contribution : 3.2824 %
|
||
|
||
||T1||/||T2|| : 5.4282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.972929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.040454 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.094809 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.073294 |
|
||
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.037415 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.040535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196690
|
||
|
||
Printed all double excitations greater than 0.036235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6666 %
|
||
|
||
Double Excitation Contribution : 3.3334 %
|
||
|
||
||T1||/||T2|| : 5.3851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.978646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.074363 |
|
||
| 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | -0.037179 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.074840 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.052363 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.041270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.196638
|
||
|
||
Printed all double excitations greater than 0.036515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0390 %
|
||
|
||
Double Excitation Contribution : 2.9610 %
|
||
|
||
||T1||/||T2|| : 5.7247
|
||
|
||
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 | 11 | | 0.982223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | -0.037057 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.054420 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.048949 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.053614 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.064645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.197017
|
||
|
||
Printed all double excitations greater than 0.034415
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4590468283 12.4912996156
|
||
2 0.9918987396 26.9909377013
|
||
3 1.0268902092 27.9431040251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.419763921214411
|
||
@@ 7 2 -107.886912009903369
|
||
@@ 7 3 -107.851920540288319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2235 % / 0.5663 %
|
||
|
||
||T1||/||T2|| : 11.2078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.982959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.024291 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.024229 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.035184 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.019514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199209
|
||
|
||
|
||
Printed all double excitations greater than 0.017774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2568 % / 0.6307 %
|
||
|
||
||T1||/||T2|| : 10.5678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.911377 |
|
||
| 5 3 | 1 1 | 11 | | -0.358560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.026989 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.032321 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.022673 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.032518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2440 % / 0.6903 %
|
||
|
||
||T1||/||T2|| : 10.2977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.361107 |
|
||
| 5 3 | 1 1 | 11 | | 0.922675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.025288 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.022030 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.022737 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.027921 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.020899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199064
|
||
|
||
|
||
Printed all double excitations greater than 0.019331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
3 1.41017447D+00 2.11477139D-05 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.63028631
|
||
2 0.64360553
|
||
3 1.41017447
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 2.114771D-05
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6302863118 17.1509629938
|
||
2 0.6436054266 17.5133945417
|
||
3 1.4101563121 38.3723052049
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.248524437687180
|
||
@@ 8 2 -108.235205322970742
|
||
@@ 8 3 -107.468654437420795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5776 %
|
||
|
||
Double Excitation Contribution : 1.4224 %
|
||
|
||
||T1||/||T2|| : 8.3249
|
||
|
||
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 | 7 | | -0.693552 |
|
||
| 7 2 | 1 1 | 4 | | 0.693552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.004881 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.004881 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.005601 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007190 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.005601 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007190 |
|
||
| 1 3 5 2 | 5 1 1 1 | 29 4 | 131 | -0.004938 |
|
||
| 1 3 5 2 | 2 1 2 1 | 31 4 | 133 | 0.004938 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009981 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005946 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.006325 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012497 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017118 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.008892 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.009008 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008428 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007766 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009639 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008428 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009981 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005947 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017118 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.006324 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012496 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.008892 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007766 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009640 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.009008 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006642 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008835 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006641 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008835 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019075 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.019075 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010739 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006701 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006302 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011919 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.004991 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009212 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008176 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.006804 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008160 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011919 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.007099 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.005263 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.008683 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.008683 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005277 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.007099 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.005263 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.016052 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.016051 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005277 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007742 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.019075 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019075 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010740 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006701 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006302 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.004991 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009212 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008176 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.006804 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008160 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011919 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011919 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005277 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.007099 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.005263 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.005263 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.007099 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.016051 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.008683 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.008683 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005277 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.016051 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007741 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.009981 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.016091 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006535 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.008892 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008414 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015029 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012898 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005947 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.005507 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.011219 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014517 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011635 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008673 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.020267 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.011156 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007807 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015759 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005947 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.005507 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.016091 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006534 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.020267 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.009981 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.011156 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015029 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.011220 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015759 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011635 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008672 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007807 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.008892 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014517 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008414 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.198572
|
||
|
||
Printed all double excitations greater than 0.004771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2301 %
|
||
|
||
Double Excitation Contribution : 1.7699 %
|
||
|
||
||T1||/||T2|| : 7.4500
|
||
|
||
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 | 7 | | 0.694179 |
|
||
| 7 2 | 1 1 | 4 | | 0.694177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.036573 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.036578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.198222
|
||
|
||
Printed all double excitations greater than 0.026607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.3723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0049 %
|
||
|
||
Double Excitation Contribution : 3.9951 %
|
||
|
||
||T1||/||T2|| : 4.9021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 8 | | 0.690856 |
|
||
| 7 2 | 2 1 | 5 | | 0.682894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.042281 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.051784 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.051273 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.042764 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.050466 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.043685 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.050958 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.044204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195964
|
||
|
||
Printed all double excitations greater than 0.039975
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5917035807 16.1010734719
|
||
2 0.6280837102 17.0910271546
|
||
3 1.3866813129 37.7335179833
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.287107168862235
|
||
@@ 8 2 -108.250727039318107
|
||
@@ 8 3 -107.492129436585188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1046 % / 0.3020 %
|
||
|
||
||T1||/||T2|| : 15.6506
|
||
|
||
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 | 7 | | 0.693882 |
|
||
| 7 2 | 1 1 | 4 | | 0.693871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.002847 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003610 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.002847 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003610 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004351 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.003114 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005817 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003400 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007148 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.002884 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003911 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004258 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004655 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003912 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004350 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009003 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003401 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004427 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007147 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.003114 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005818 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003349 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004258 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003815 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004655 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.002884 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003352 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004426 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003351 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004426 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009182 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002796 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005610 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.002687 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005142 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.003226 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.002684 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003386 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003065 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005524 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004525 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004003 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003282 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.003951 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004103 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003208 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003564 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004421 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002662 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003694 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003589 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.002578 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003604 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005201 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003508 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003244 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005500 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.006252 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003635 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002735 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003547 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.007545 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003391 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003538 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003743 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002796 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005609 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.002687 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009181 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005143 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.003226 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.002684 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003386 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003065 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004525 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004003 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003282 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.003951 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005524 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003589 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004103 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | 0.002738 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.002578 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003538 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005500 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.006253 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003244 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003547 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.007544 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003635 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002735 |
|
||
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003208 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003564 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004421 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003604 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005201 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002662 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003694 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003509 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003390 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003743 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004391 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004961 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007629 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003222 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004414 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003732 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004070 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004857 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007213 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004544 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006344 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002845 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.002939 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | -0.002557 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.002726 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.005342 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005715 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005648 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004303 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004514 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.009954 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004188 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003840 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.007725 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002845 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.002939 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | -0.002557 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.002726 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004514 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009003 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007629 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004427 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003223 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.009954 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004392 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004961 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004188 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004857 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007214 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.005342 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003349 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.007724 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003815 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005648 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004303 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003840 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004414 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005715 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003731 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004070 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004544 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199593
|
||
|
||
|
||
Printed all double excitations greater than 0.002551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1303 % / 0.4225 %
|
||
|
||
||T1||/||T2|| : 13.4131
|
||
|
||
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 | 7 | | 0.696458 |
|
||
| 7 2 | 1 1 | 4 | | -0.696457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.018009 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.018009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.014870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1873 % / 0.8531 %
|
||
|
||
||T1||/||T2|| : 9.7529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 8 | | 0.692263 |
|
||
| 7 2 | 2 1 | 5 | | 0.692250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.021261 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.021260 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.021373 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.021376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198957
|
||
|
||
|
||
Printed all double excitations greater than 0.020400
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.8788107495292508
|
||
Iter. 1: Coupled cluster CCSD energy : -108.8856417876043281
|
||
Iter. 2: Coupled cluster CCSD energy : -108.8903729507808578
|
||
Iter. 3: Coupled cluster CCSD energy : -108.8903089269649342
|
||
Iter. 4: Coupled cluster CCSD energy : -108.8903969209597449
|
||
Iter. 5: Coupled cluster CCSD energy : -108.8904049185867535
|
||
Iter. 6: Coupled cluster CCSD energy : -108.8904052629823127
|
||
Iter. 7: Coupled cluster CCSD energy : -108.8904055784678064
|
||
Iter. 8: Coupled cluster CCSD energy : -108.8904055691030663
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.890405569103
|
||
Final 2-norm of the CC vector function: 1.02851980D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6210731266
|
||
|
||
Total RSTAR energy: -108.8788107495
|
||
|
||
Total CCSD energy: -108.8904055691
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
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 0.9276646332 25.2430387515
|
||
2 0.9810368776 26.6953714017
|
||
3 1.0795015129 29.3747304239
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.962740935919726
|
||
@@ 1 2 -107.909368691460685
|
||
@@ 1 3 -107.810904056162158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6708 %
|
||
|
||
Double Excitation Contribution : 5.3292 %
|
||
|
||
||T1||/||T2|| : 4.2148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.373284 |
|
||
| 5 5 | 1 2 | 26 | | 0.855512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.046780 |
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.052331 |
|
||
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.048019 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.070867 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.070867 |
|
||
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.047705 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | 1530 | 0.046395 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | 1750 | 0.046395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.194598
|
||
|
||
Printed all double excitations greater than 0.046170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9494 %
|
||
|
||
Double Excitation Contribution : 6.0506 %
|
||
|
||
||T1||/||T2|| : 3.9405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.873905 |
|
||
| 5 5 | 1 2 | 26 | | -0.391372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.060626 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.065329 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.065329 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.091244 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.091244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.193855
|
||
|
||
Printed all double excitations greater than 0.049196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.7224 %
|
||
|
||
Double Excitation Contribution : 47.2776 %
|
||
|
||
||T1||/||T2|| : 1.0560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.661457 |
|
||
| 2 2 | 1 1 | 16 | | -0.189720 |
|
||
| 3 3 | 1 1 | 18 | | -0.189641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.245968 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.245969 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.362610 |
|
||
| 6 6 1 1 | 2 1 3 3 | 8 7 | 1513 | -0.146640 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.362611 |
|
||
| 7 7 1 1 | 2 1 3 3 | 8 7 | 1723 | -0.146640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.145220
|
||
|
||
Printed all double excitations greater than 0.137517
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
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 0.8407023946 22.8766758649
|
||
2 0.9575410286 26.0560168257
|
||
3 1.0146214301 27.6092535618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.049703174534116
|
||
@@ 1 2 -107.932864540514558
|
||
@@ 1 3 -107.875784139013291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 0.6705 %
|
||
|
||
||T1||/||T2|| : 11.1423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.499794 |
|
||
| 1 1 | 2 3 | 12 | | -0.260516 |
|
||
| 5 5 | 1 2 | 26 | | 0.811893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.023596 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.023596 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.023257 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.023257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3119 % / 1.1260 %
|
||
|
||
||T1||/||T2|| : 8.2792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.811709 |
|
||
| 1 1 | 2 3 | 12 | | 0.388760 |
|
||
| 5 5 | 1 2 | 26 | | -0.340681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.024169 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.024169 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.025459 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.025459 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.040560 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.040560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.198557
|
||
|
||
|
||
Printed all double excitations greater than 0.023983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4256 % / 1.1244 %
|
||
|
||
||T1||/||T2|| : 7.9696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.268736 |
|
||
| 1 1 | 2 3 | 12 | | 0.590122 |
|
||
| 2 2 | 1 1 | 16 | | 0.444804 |
|
||
| 3 3 | 1 1 | 18 | | 0.444804 |
|
||
| 5 5 | 1 2 | 26 | | 0.401493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.031657 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.031657 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.031962 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.031962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
|
||
Printed all double excitations greater than 0.024900
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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 0.6065810344 16.5059095805
|
||
2 0.9620914613 26.1798403979
|
||
3 1.1079959176 30.1501026181
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.283824534742777
|
||
@@ 2 2 -107.928314107825756
|
||
@@ 2 3 -107.782409651458508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1378 %
|
||
|
||
Double Excitation Contribution : 6.8622 %
|
||
|
||
||T1||/||T2|| : 3.6841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.955583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.162538 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.101896 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.060644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.193016
|
||
|
||
Printed all double excitations greater than 0.052392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0182 %
|
||
|
||
Double Excitation Contribution : 4.9818 %
|
||
|
||
||T1||/||T2|| : 4.3673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.970147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.063257 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.047212 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.049151 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.049628 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.076735 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.081582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.194955
|
||
|
||
Printed all double excitations greater than 0.044640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2626 %
|
||
|
||
Double Excitation Contribution : 3.7374 %
|
||
|
||
||T1||/||T2|| : 5.0751
|
||
|
||
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 | 7 | | 0.974424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.062381 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.044724 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.054294 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.053080 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.049538 |
|
||
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.039698 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.051139 |
|
||
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.042185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.196227
|
||
|
||
Printed all double excitations greater than 0.038664
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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 0.5047165686 13.7340364652
|
||
2 0.9349601485 25.4415598216
|
||
3 1.0781961936 29.3392108775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.385689000508791
|
||
@@ 2 2 -107.955445420610189
|
||
@@ 2 3 -107.812209375513987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1895 % / 0.9783 %
|
||
|
||
||T1||/||T2|| : 9.1994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.981206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.029272 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.027608 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051590 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024638 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2319 % / 1.0923 %
|
||
|
||
||T1||/||T2|| : 8.6324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.980957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.024866 |
|
||
| 2 1 3 3 | 2 5 1 1 | 7 12 | (-) 664 | -0.023100 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.039541 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.039502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1417 % / 0.7244 %
|
||
|
||
||T1||/||T2|| : 10.6987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.972544 |
|
||
| 1 2 | 2 1 | 8 | | 0.201115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.020626 |
|
||
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.023064 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.027400 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.025183 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.024896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199132
|
||
|
||
|
||
Printed all double excitations greater than 0.018613
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
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 0.6065810344 16.5059095805
|
||
2 0.9620914613 26.1798403979
|
||
3 1.1079959176 30.1501026181
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.283824534742777
|
||
@@ 3 2 -107.928314107825742
|
||
@@ 3 3 -107.782409651458508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1378 %
|
||
|
||
Double Excitation Contribution : 6.8622 %
|
||
|
||
||T1||/||T2|| : 3.6841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.955583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.101896 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.162538 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.060644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.193016
|
||
|
||
Printed all double excitations greater than 0.052392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0182 %
|
||
|
||
Double Excitation Contribution : 4.9818 %
|
||
|
||
||T1||/||T2|| : 4.3673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.970147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.063257 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.047212 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.049151 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.049628 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.081582 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.076735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.194955
|
||
|
||
Printed all double excitations greater than 0.044640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2626 %
|
||
|
||
Double Excitation Contribution : 3.7374 %
|
||
|
||
||T1||/||T2|| : 5.0751
|
||
|
||
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 | 8 | | 0.974424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.062381 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.054294 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.053080 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.044724 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.049538 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.051139 |
|
||
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.039698 |
|
||
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.042185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.196227
|
||
|
||
Printed all double excitations greater than 0.038664
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
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 0.5047165686 13.7340364652
|
||
2 0.9349601485 25.4415598216
|
||
3 1.0781961936 29.3392108775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.385689000508791
|
||
@@ 3 2 -107.955445420610189
|
||
@@ 3 3 -107.812209375513987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1895 % / 0.9783 %
|
||
|
||
||T1||/||T2|| : 9.1994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.981206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051590 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.029272 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024638 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.027608 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2319 % / 1.0923 %
|
||
|
||
||T1||/||T2|| : 8.6324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.980957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.024866 |
|
||
| 2 1 3 2 | 2 2 1 1 | 7 8 | (-) 628 | -0.023100 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.039502 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.039541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1417 % / 0.7244 %
|
||
|
||
||T1||/||T2|| : 10.6987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.972544 |
|
||
| 1 3 | 2 1 | 9 | | 0.201115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.020626 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.027400 |
|
||
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.023064 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.025183 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.024896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199132
|
||
|
||
|
||
Printed all double excitations greater than 0.018613
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0539670391 28.6799020460
|
||
2 1.0863904605 29.5621882219
|
||
3 1.0895445292 29.6480147992
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.836438529987447
|
||
@@ 4 2 -107.804015108633905
|
||
@@ 4 3 -107.800861039856031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4835 %
|
||
|
||
Double Excitation Contribution : 99.5165 %
|
||
|
||
||T1||/||T2|| : 0.0697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | -0.057693 |
|
||
| 8 5 | 1 2 | 9 | | 0.035022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.562566 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.791075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.013906
|
||
|
||
Printed all double excitations greater than 0.199516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9521 %
|
||
|
||
Double Excitation Contribution : 4.0479 %
|
||
|
||
||T1||/||T2|| : 4.8687
|
||
|
||
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 | 6 | | 0.692599 |
|
||
| 3 2 | 1 1 | 4 | | 0.692599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.045749 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.045749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.195910
|
||
|
||
Printed all double excitations greater than 0.040239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1492 %
|
||
|
||
Double Excitation Contribution : 3.8508 %
|
||
|
||
||T1||/||T2|| : 4.9968
|
||
|
||
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 | 6 | | -0.693338 |
|
||
| 3 2 | 1 1 | 4 | | 0.693338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008742 |
|
||
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009748 |
|
||
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | 0.008742 |
|
||
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.011190 |
|
||
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | -0.009748 |
|
||
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | -0.011190 |
|
||
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.019483 |
|
||
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.019483 |
|
||
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.012336 |
|
||
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008470 |
|
||
| 1 2 3 1 | 5 1 1 3 | 12 5 | 84 | 0.008470 |
|
||
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.025056 |
|
||
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.011930 |
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036744 |
|
||
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.011121 |
|
||
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | -0.019483 |
|
||
| 3 1 1 2 | 1 1 3 1 | 5 7 | 113 | -0.008470 |
|
||
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | 0.012336 |
|
||
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | -0.019483 |
|
||
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | -0.008470 |
|
||
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.013623 |
|
||
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | -0.013623 |
|
||
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | 0.013623 |
|
||
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.013623 |
|
||
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | 0.035903 |
|
||
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | -0.025056 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.036744 |
|
||
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | 0.011930 |
|
||
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | 0.011121 |
|
||
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.035903 |
|
||
| 4 1 1 1 | 1 1 2 2 | 2 6 | 371 | -0.012407 |
|
||
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012407 |
|
||
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.030000 |
|
||
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.030000 |
|
||
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.023878 |
|
||
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.008688 |
|
||
| 3 1 2 1 | 1 1 1 2 | 4 6 | 373 | 0.012407 |
|
||
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.016784 |
|
||
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009479 |
|
||
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010438 |
|
||
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.019589 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | -0.012407 |
|
||
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.016784 |
|
||
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | 0.019589 |
|
||
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.030000 |
|
||
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.030000 |
|
||
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.023878 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | 0.008688 |
|
||
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | 0.009479 |
|
||
| 4 5 1 5 | 1 5 3 2 | 3 30 | 588 | -0.010438 |
|
||
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | -0.010438 |
|
||
| 3 5 2 5 | 2 5 1 2 | 5 30 | 590 | 0.010438 |
|
||
| 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.016360 |
|
||
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.014543 |
|
||
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | -0.012949 |
|
||
| 3 6 5 1 | 1 2 2 2 | 19 5 | 702 | 0.007945 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.036675 |
|
||
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | 0.012435 |
|
||
| 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | -0.016360 |
|
||
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | 0.014543 |
|
||
| 3 5 5 2 | 1 1 2 1 | 19 10 | 802 | -0.009186 |
|
||
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | -0.011899 |
|
||
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | -0.009186 |
|
||
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.012949 |
|
||
| 7 2 1 5 | 2 1 2 2 | 5 19 | 968 | -0.007945 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036675 |
|
||
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.012435 |
|
||
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.011899 |
|
||
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009186 |
|
||
| 5 2 3 5 | 6 1 1 2 | 16 19 | 979 | 0.009186 |
|
||
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.013454 |
|
||
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | -0.013454 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.020331 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.015638 |
|
||
| 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.017477 |
|
||
| 8 5 1 1 | 1 2 2 3 | 2 14 | 1148 | 0.008262 |
|
||
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.033939 |
|
||
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019903 |
|
||
| 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.010256 |
|
||
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.018423 |
|
||
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.010665 |
|
||
| 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.016056 |
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.038214 |
|
||
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.019903 |
|
||
| 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.007934 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.015638 |
|
||
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.012201 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.015638 |
|
||
| 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | 0.016056 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.015638 |
|
||
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | -0.018423 |
|
||
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | 0.010665 |
|
||
| 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | 0.020331 |
|
||
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | -0.012201 |
|
||
| 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | 0.017477 |
|
||
| 7 7 2 3 | 2 2 1 1 | 5 23 | 1250 | -0.008262 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.038214 |
|
||
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | -0.019903 |
|
||
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.033939 |
|
||
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | -0.019903 |
|
||
| 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | -0.010256 |
|
||
| 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | 0.007934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9981
|
||
|
||
Printed all single excitations greater than 0.196111
|
||
|
||
Printed all double excitations greater than 0.007849
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0250616033 27.8933451267
|
||
2 1.0640114366 28.9532240057
|
||
3 1.0898843258 29.6572611330
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.865343965786735
|
||
@@ 4 2 -107.826394132481568
|
||
@@ 4 3 -107.800521243331175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6126 % / 99.3573 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.012268 |
|
||
| 3 2 | 1 1 | 4 | | -0.012268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.556292 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.792970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.003471
|
||
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1274 % / 0.8588 %
|
||
|
||
||T1||/||T2|| : 10.0200
|
||
|
||
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 | 6 | | 0.703557 |
|
||
| 3 2 | 1 1 | 4 | | 0.703557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.020818 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.020818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.019861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1422 % / 1.0115 %
|
||
|
||
||T1||/||T2|| : 9.2561
|
||
|
||
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 | 6 | | -0.702995 |
|
||
| 3 2 | 1 1 | 4 | | 0.702995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.024157 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.024157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021482
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
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 0.6368497823 17.3295641105
|
||
2 0.8144197232 22.1614879956
|
||
3 0.8786385320 23.9089706755
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.253555786793598
|
||
@@ 5 2 -108.075985845923199
|
||
@@ 5 3 -108.011767037119057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8956 %
|
||
|
||
Double Excitation Contribution : 3.1044 %
|
||
|
||
||T1||/||T2|| : 5.5868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.689212 |
|
||
| 7 3 | 1 1 | 22 | | 0.689212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.035328 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.067664 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.035328 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.067664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196871
|
||
|
||
Printed all double excitations greater than 0.035239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5783 %
|
||
|
||
Double Excitation Contribution : 3.4217 %
|
||
|
||
||T1||/||T2|| : 5.3128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 31 | | 0.224353 |
|
||
| 5 1 | 1 3 | 13 | | -0.301018 |
|
||
| 6 2 | 1 1 | 19 | | 0.636575 |
|
||
| 7 3 | 1 1 | 22 | | 0.636575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.064452 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196549
|
||
|
||
Printed all double excitations greater than 0.036996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1911 %
|
||
|
||
Double Excitation Contribution : 4.8089 %
|
||
|
||
||T1||/||T2|| : 4.4491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.217629 |
|
||
| 5 1 | 1 3 | 13 | | 0.898182 |
|
||
| 6 2 | 1 1 | 19 | | 0.206265 |
|
||
| 7 3 | 1 1 | 22 | | 0.206265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.061048 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.057091 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.066955 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.076799 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.076799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195132
|
||
|
||
Printed all double excitations greater than 0.043858
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
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 0.5422736340 14.7560162008
|
||
2 0.5879526910 15.9990065732
|
||
3 0.8122201675 22.1016350407
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.348131935138170
|
||
@@ 5 2 -108.302452878063363
|
||
@@ 5 3 -108.078185401610085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5031 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 0.3738 %
|
||
|
||
||T1||/||T2|| : 14.1513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.688598 |
|
||
| 7 3 | 1 1 | 22 | | 0.688598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003855 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003855 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003283 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003635 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003283 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003635 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004174 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004192 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004253 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007538 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002897 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003028 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011819 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009122 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004318 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004351 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007152 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004923 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003370 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004159 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005088 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008048 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003431 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002960 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004174 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004192 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004253 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007538 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003370 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004159 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005088 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008048 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008614 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003053 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.002897 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003028 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.003979 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009122 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004359 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002960 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003431 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009219 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011819 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004318 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004351 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007152 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004923 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004405 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005009 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004405 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005009 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002912 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010888 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003001 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010888 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003257 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003257 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005933 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004358 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003144 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004063 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004324 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004660 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004442 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003654 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004469 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007710 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002911 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007710 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002910 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004021 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003206 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003654 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.002948 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003394 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006642 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003143 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004716 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009201 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003594 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004726 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004155 |
|
||
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002923 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009910 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003013 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009910 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003013 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003281 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002923 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007641 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005248 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010888 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002912 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010888 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003001 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003257 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005933 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004358 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003144 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004063 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007710 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004324 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004660 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004442 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003654 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004469 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003257 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007710 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002911 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002948 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002923 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002910 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004021 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003654 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004716 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009201 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003143 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004155 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003394 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006642 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009910 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003013 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003594 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004726 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003206 |
|
||
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002923 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007641 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009910 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003013 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003281 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005248 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004192 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004192 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.003979 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008614 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004359 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009219 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.199503
|
||
|
||
|
||
Printed all double excitations greater than 0.002820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0957 % / 0.4284 %
|
||
|
||
||T1||/||T2|| : 13.7776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.693238 |
|
||
| 7 3 | 1 1 | 22 | | -0.693238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003369 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003369 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003393 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003661 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003393 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003661 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004382 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004324 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004452 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008466 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003215 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011939 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.004498 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011868 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006305 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004825 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006437 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005300 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003684 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003850 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004957 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007931 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003361 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.011326 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005363 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003752 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004382 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004324 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.004452 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.008466 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003684 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003850 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004957 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007931 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003701 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.011326 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003752 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003215 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007097 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.004498 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003320 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005363 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003361 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003449 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011868 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011939 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.006305 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004825 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006437 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005300 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004149 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004778 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004149 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004778 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003012 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011114 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003068 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005981 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003255 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005946 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004596 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002983 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003452 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004188 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004482 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004802 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004528 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003736 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004427 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007755 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002948 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002968 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003941 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003000 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003555 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003019 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004424 |
|
||
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.002927 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005336 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003484 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006798 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003307 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004975 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010035 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003866 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004975 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003825 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003519 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009680 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.002910 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003133 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003156 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003990 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005158 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005981 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003012 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011114 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003068 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003255 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005946 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004596 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.002983 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003452 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004188 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004482 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004802 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004528 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003736 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004427 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007755 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.002948 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003019 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003156 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004424 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.002968 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003941 |
|
||
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.002927 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003555 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005336 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003990 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004975 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010035 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003307 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003825 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003484 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006798 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003866 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004975 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003000 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003519 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009680 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.002910 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003133 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005158 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004526 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006617 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003202 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004805 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003098 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003486 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006573 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003304 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004526 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006617 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003202 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004805 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007097 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003098 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003701 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003304 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003320 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003449 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003486 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199475
|
||
|
||
|
||
Printed all double excitations greater than 0.002896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1864 % / 0.8994 %
|
||
|
||
||T1||/||T2|| : 9.5445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.301679 |
|
||
| 5 1 | 1 3 | 13 | | 0.920934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.030869 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.030869 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.023528 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.023528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198911
|
||
|
||
|
||
Printed all double excitations greater than 0.020840
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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 0.5181354408 14.0991825532
|
||
2 1.0074631498 27.4144668475
|
||
3 1.0290733656 28.0025107303
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.372270128272547
|
||
@@ 6 2 -107.882942419268289
|
||
@@ 6 3 -107.861332203551612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0821 %
|
||
|
||
Double Excitation Contribution : 4.9179 %
|
||
|
||
||T1||/||T2|| : 4.3970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.964726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.131130 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.083806 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.046492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195020
|
||
|
||
Printed all double excitations greater than 0.044353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5562 %
|
||
|
||
Double Excitation Contribution : 5.4438 %
|
||
|
||
||T1||/||T2|| : 4.1677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.965574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.084288 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.089325 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.054130 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.070601 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.048771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194480
|
||
|
||
Printed all double excitations greater than 0.046664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0759 %
|
||
|
||
Double Excitation Contribution : 4.9241 %
|
||
|
||
||T1||/||T2|| : 4.3941
|
||
|
||
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 | 10 | | 0.968496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.051894 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.051090 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.063240 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.052659 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.045438 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.082288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195014
|
||
|
||
Printed all double excitations greater than 0.044381
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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 0.4568589177 12.4317635393
|
||
2 0.9857575920 26.8238285747
|
||
3 1.0162809659 27.6544118287
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.433546651400633
|
||
@@ 6 2 -107.904647977070354
|
||
@@ 6 3 -107.874124603192698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2005 % / 0.8196 %
|
||
|
||
||T1||/||T2|| : 9.8506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.981441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025925 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046022 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021066 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.025371 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.020867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1830 % / 1.1382 %
|
||
|
||
||T1||/||T2|| : 8.6424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.916545 |
|
||
| 5 2 | 1 1 | 10 | | -0.333229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.040634 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.039780 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.028869 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.024753 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.025422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198674
|
||
|
||
|
||
Printed all double excitations greater than 0.022988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2186 % / 1.3316 %
|
||
|
||
||T1||/||T2|| : 7.9693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.333413 |
|
||
| 5 2 | 1 1 | 10 | | 0.929575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029287 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.031194 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.031531 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.028257 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.026699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
|
||
Printed all double excitations greater than 0.024901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
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 0.5181354408 14.0991825532
|
||
2 1.0074631498 27.4144668475
|
||
3 1.0290733656 28.0025107303
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.372270128272547
|
||
@@ 7 2 -107.882942419268289
|
||
@@ 7 3 -107.861332203551612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0821 %
|
||
|
||
Double Excitation Contribution : 4.9179 %
|
||
|
||
||T1||/||T2|| : 4.3970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.964726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.131130 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.083806 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.046492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195020
|
||
|
||
Printed all double excitations greater than 0.044353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5562 %
|
||
|
||
Double Excitation Contribution : 5.4438 %
|
||
|
||
||T1||/||T2|| : 4.1677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.965574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.084288 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.089325 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.054130 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.070601 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.048771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194480
|
||
|
||
Printed all double excitations greater than 0.046664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0759 %
|
||
|
||
Double Excitation Contribution : 4.9241 %
|
||
|
||
||T1||/||T2|| : 4.3941
|
||
|
||
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 | 11 | | 0.968496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.051894 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.051090 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.063240 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.045438 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.052659 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.082288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195014
|
||
|
||
Printed all double excitations greater than 0.044381
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
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 0.4568589177 12.4317635393
|
||
2 0.9857575920 26.8238285747
|
||
3 1.0162809659 27.6544118287
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.433546651400633
|
||
@@ 7 2 -107.904647977070354
|
||
@@ 7 3 -107.874124603192698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2005 % / 0.8196 %
|
||
|
||
||T1||/||T2|| : 9.8506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.981441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025925 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.025371 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046022 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021066 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.020867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1830 % / 1.1382 %
|
||
|
||
||T1||/||T2|| : 8.6424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.916545 |
|
||
| 5 3 | 1 1 | 11 | | -0.333229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.040634 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.039780 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.025422 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.028869 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.024753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198674
|
||
|
||
|
||
Printed all double excitations greater than 0.022988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2186 % / 1.3316 %
|
||
|
||
||T1||/||T2|| : 7.9693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.333413 |
|
||
| 5 3 | 1 1 | 11 | | 0.929575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029287 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.031194 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.031531 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.028257 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.026699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
|
||
Printed all double excitations greater than 0.024901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
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 0.6276244042 17.0785288022
|
||
2 0.6368496330 17.3295600476
|
||
3 1.2396310637 33.7320771530
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.262781164903558
|
||
@@ 8 2 -108.253555936099872
|
||
@@ 8 3 -107.650774505400946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0531 %
|
||
|
||
Double Excitation Contribution : 1.9469 %
|
||
|
||
||T1||/||T2|| : 7.0967
|
||
|
||
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 | 7 | | -0.691560 |
|
||
| 7 2 | 1 1 | 4 | | 0.691560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006438 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006438 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006533 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007032 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006533 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007032 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012796 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009647 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008689 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012109 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018636 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013220 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011989 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008432 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009439 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010008 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008432 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012796 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009647 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018636 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008689 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012109 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013220 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009439 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010008 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011989 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007905 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009196 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007905 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009196 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021623 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021623 |
|
||
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005906 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011567 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009361 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008278 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015414 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007760 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009533 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009217 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007548 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008525 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005906 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015414 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005771 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006005 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008817 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006109 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006066 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010613 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010613 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005868 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008817 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006066 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019938 |
|
||
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.005909 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019938 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.005909 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005868 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010983 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021623 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021623 |
|
||
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005906 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005906 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011567 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009361 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008278 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007760 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009533 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009217 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007548 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008525 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015414 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015414 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006005 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005868 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008817 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006109 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006066 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006066 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005771 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008817 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019938 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.005909 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010613 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010613 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005868 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019938 |
|
||
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.005909 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010983 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012796 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.012283 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010055 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013220 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007655 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.017675 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015591 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009647 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006513 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013373 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015569 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012892 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010131 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.019100 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016582 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009601 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018119 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009647 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006513 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.012283 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010055 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.019100 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012796 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016582 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.017675 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013373 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018119 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012892 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010131 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009601 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013220 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015569 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007655 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.198043
|
||
|
||
Printed all double excitations greater than 0.005581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8955 %
|
||
|
||
Double Excitation Contribution : 3.1045 %
|
||
|
||
||T1||/||T2|| : 5.5867
|
||
|
||
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 | 7 | | 0.689212 |
|
||
| 7 2 | 1 1 | 4 | | 0.689213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.035328 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067665 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.035328 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196871
|
||
|
||
Printed all double excitations greater than 0.035239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0568 %
|
||
|
||
Double Excitation Contribution : 99.9432 %
|
||
|
||
||T1||/||T2|| : 0.0238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.005221 |
|
||
| 6 3 | 2 1 | 8 | | -0.016005 |
|
||
| 7 2 | 1 1 | 4 | | 0.005221 |
|
||
| 7 2 | 2 1 | 5 | | 0.016005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.675491 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.675490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.004766
|
||
|
||
Printed all double excitations greater than 0.199943
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
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 0.5879527232 15.9990074478
|
||
2 0.6199274354 16.8690836275
|
||
3 1.0617389224 28.8913857481
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.302452845921280
|
||
@@ 8 2 -108.270478133682190
|
||
@@ 8 3 -107.828666646703695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0957 % / 0.4283 %
|
||
|
||
||T1||/||T2|| : 13.7778
|
||
|
||
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 | 7 | | 0.693238 |
|
||
| 7 2 | 1 1 | 4 | | 0.693237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003370 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003370 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003393 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003662 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003393 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003662 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004324 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005563 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004638 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007280 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003887 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005641 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004836 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003887 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004324 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007097 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004638 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003450 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007280 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005563 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003700 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005641 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003320 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004836 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004149 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004778 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004149 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004778 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011114 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003012 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005981 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003068 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005946 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004596 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.002983 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003452 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004188 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007756 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004480 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004802 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004528 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003736 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004426 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003255 |
|
||
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.002948 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003018 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.002968 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003941 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003000 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003555 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005336 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003156 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003990 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004424 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.002927 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003484 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006798 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003487 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003307 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.004977 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010033 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003865 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004974 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003825 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009680 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.002910 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003133 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003519 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005158 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003012 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005981 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003068 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011114 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003255 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005946 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004595 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.002983 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003452 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004188 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004480 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004802 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004528 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003736 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004426 |
|
||
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.002948 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007756 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004424 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.002968 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003941 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.002927 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003018 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003519 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.004977 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010033 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003307 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003825 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009680 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.002910 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003865 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004974 |
|
||
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003000 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003555 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005336 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003484 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006798 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003156 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003990 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003487 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003133 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005158 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004526 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006617 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.006039 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004810 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006573 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003683 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003851 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004452 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.008464 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004956 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007932 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003202 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004806 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003214 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006301 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005207 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006438 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005300 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004382 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.010398 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006083 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004825 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008988 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003202 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004806 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003214 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004381 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007097 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.006039 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003450 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004810 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.010399 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004526 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006617 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006083 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004453 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.008464 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006301 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003700 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008988 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003320 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006438 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005300 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004825 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006573 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005207 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003683 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003851 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004956 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199475
|
||
|
||
|
||
Printed all double excitations greater than 0.002896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0850 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1209 % / 0.7941 %
|
||
|
||
||T1||/||T2|| : 10.4061
|
||
|
||
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 | 7 | | 0.694830 |
|
||
| 7 2 | 1 1 | 4 | | -0.694830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.034616 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.034616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199083
|
||
|
||
|
||
Printed all double excitations greater than 0.019131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7558 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4485 % / 97.7956 %
|
||
|
||
||T1||/||T2|| : 0.1337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | 0.094900 |
|
||
| 8 1 | 1 3 | 3 | | -0.092090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.681530 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.681531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.026502
|
||
|
||
|
||
Printed all double excitations greater than 0.198236
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.8904055691030663
|
||
Iter. 1: Coupled cluster CC3 energy : -108.8968359430330963
|
||
Iter. 2: Coupled cluster CC3 energy : -108.8968875669488057
|
||
Iter. 3: Coupled cluster CC3 energy : -108.8970286628381388
|
||
Iter. 4: Coupled cluster CC3 energy : -108.8970293944667702
|
||
Iter. 5: Coupled cluster CC3 energy : -108.8970298700667030
|
||
Iter. 6: Coupled cluster CC3 energy : -108.8970300518060270
|
||
Iter. 7: Coupled cluster CC3 energy : -108.8970301005141152
|
||
Iter. 8: Coupled cluster CC3 energy : -108.8970301190184244
|
||
Iter. 9: Coupled cluster CC3 energy : -108.8970301196443984
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.897030119644
|
||
Final 2-norm of the CC vector function: 5.99546089D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6210731266
|
||
|
||
Total RSTAR energy: -108.8904055691
|
||
|
||
Total CC3 energy: -108.8970301196
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1995
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.079502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9261474074 25.2017529377
|
||
2 0.9789067266 26.6374070440
|
||
3 1.0107172295 27.5030148607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.970882712250031
|
||
@@ 1 2 -107.918123393016927
|
||
@@ 1 3 -107.886312890101010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5328 %
|
||
|
||
Double Excitation Contribution : 7.4672 %
|
||
|
||
||T1||/||T2|| : 3.5202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.360681 |
|
||
| 5 5 | 1 2 | 26 | | 0.849525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.055357 |
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.062635 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.062635 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.084362 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.084362 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.056975 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.056975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
Printed all single excitations greater than 0.192388
|
||
|
||
Printed all double excitations greater than 0.054652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8891 %
|
||
|
||
Double Excitation Contribution : 12.1109 %
|
||
|
||
||T1||/||T2|| : 2.6939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.862443 |
|
||
| 5 5 | 1 2 | 26 | | -0.327470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.092824 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.092824 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.075661 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.075661 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.101777 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.101777 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.122193 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.122193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.187498
|
||
|
||
Printed all double excitations greater than 0.069601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.7736 %
|
||
|
||
Double Excitation Contribution : 78.2264 %
|
||
|
||
||T1||/||T2|| : 0.5276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.287442 |
|
||
| 1 1 | 2 3 | 12 | | 0.122301 |
|
||
| 5 5 | 1 2 | 26 | | -0.340598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.308782 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.308784 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.504283 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.504285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.093324
|
||
|
||
Printed all double excitations greater than 0.176891
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.010717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926194 25.203028
|
||
2 0.979034 26.640869
|
||
3 1.012024 27.538582
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926194 25.203025
|
||
2 0.979033 26.640847
|
||
3 1.012002 27.537968
|
||
|
||
Converged root to diff. 0.000023 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.885028400843353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6066 %
|
||
|
||
Double Excitation Contribution : 7.3934 %
|
||
|
||
||T1||/||T2|| : 3.5392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.361174 |
|
||
| 5 5 | 1 2 | 26 | | 0.849721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.055293 |
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.061816 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.061816 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.084008 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.084008 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.055858 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.055858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.192465
|
||
|
||
Printed all double excitations greater than 0.054382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3195 %
|
||
|
||
Double Excitation Contribution : 11.6805 %
|
||
|
||
||T1||/||T2|| : 2.7498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.863590 |
|
||
| 5 5 | 1 2 | 26 | | -0.331422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.089533 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.089533 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.075640 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.075641 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.101700 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.101700 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.116701 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.116701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.187957
|
||
|
||
Printed all double excitations greater than 0.068354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8327 %
|
||
|
||
Double Excitation Contribution : 79.1673 %
|
||
|
||
||T1||/||T2|| : 0.5130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.276614 |
|
||
| 1 1 | 2 3 | 12 | | 0.125530 |
|
||
| 5 5 | 1 2 | 26 | | -0.334016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.311844 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.311846 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.506819 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.506822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.091286
|
||
|
||
Printed all double excitations greater than 0.177952
|
||
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= 0.979033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926215 25.203593
|
||
2 0.979088 26.642344
|
||
|
||
Converged root to diff. -0.000055 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.917941962811085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6404 %
|
||
|
||
Double Excitation Contribution : 7.3596 %
|
||
|
||
||T1||/||T2|| : 3.5479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.361390 |
|
||
| 5 5 | 1 2 | 26 | | 0.849826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.055269 |
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.061437 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.061437 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.083856 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.083856 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.055338 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.055338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.192500
|
||
|
||
Printed all double excitations greater than 0.054257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5082 %
|
||
|
||
Double Excitation Contribution : 11.4918 %
|
||
|
||
||T1||/||T2|| : 2.7752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.864065 |
|
||
| 5 5 | 1 2 | 26 | | -0.333184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.088050 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.088050 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.075634 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.075634 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.101658 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.101658 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.114220 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.114221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.188158
|
||
|
||
Printed all double excitations greater than 0.067799
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.926215
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926250 25.204537
|
||
|
||
Converged root to diff. -0.000035 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.970780405555644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6916 %
|
||
|
||
Double Excitation Contribution : 7.3084 %
|
||
|
||
||T1||/||T2|| : 3.5613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.361553 |
|
||
| 5 5 | 1 2 | 26 | | 0.850053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.055226 |
|
||
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.060849 |
|
||
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.060849 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.083627 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.083627 |
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.054548 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.054548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9401
|
||
|
||
Printed all single excitations greater than 0.192553
|
||
|
||
Printed all double excitations greater than 0.054068
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.014621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8401640213 22.8620259828
|
||
2 0.9581698165 26.0731270160
|
||
3 1.0131891677 27.5702797184
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.056866098352828
|
||
@@ 1 2 -107.938860303112889
|
||
@@ 1 3 -107.883840951991218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1444 % / 0.7813 %
|
||
|
||
||T1||/||T2|| : 10.3452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.501670 |
|
||
| 1 1 | 2 3 | 12 | | -0.261814 |
|
||
| 5 5 | 1 2 | 26 | | 0.809395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026657 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026657 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.026526 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.026526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199072
|
||
|
||
|
||
Printed all double excitations greater than 0.019243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3829 % / 1.3620 %
|
||
|
||
||T1||/||T2|| : 7.5040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.808213 |
|
||
| 1 1 | 2 3 | 12 | | 0.391184 |
|
||
| 5 5 | 1 2 | 26 | | -0.339340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027507 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027507 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.030640 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.030640 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045726 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.198247
|
||
|
||
|
||
Printed all double excitations greater than 0.026419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5511 % / 1.4807 %
|
||
|
||
||T1||/||T2|| : 6.9439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.269569 |
|
||
| 1 1 | 2 3 | 12 | | 0.580336 |
|
||
| 2 2 | 1 1 | 16 | | 0.446003 |
|
||
| 3 3 | 1 1 | 18 | | 0.446003 |
|
||
| 5 5 | 1 2 | 26 | | 0.406772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.029915 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.039698 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.029915 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.039698 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.037105 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.037105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.197958
|
||
|
||
|
||
Printed all double excitations greater than 0.028508
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.013189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.840164 22.862014
|
||
2 0.958167 26.073048
|
||
3 1.013186 27.570187
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.883844347852516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1444 % / 0.7813 %
|
||
|
||
||T1||/||T2|| : 10.3452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.501665 |
|
||
| 1 1 | 2 3 | 12 | | -0.261812 |
|
||
| 5 5 | 1 2 | 26 | | 0.809398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026657 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026657 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.026527 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.026527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199072
|
||
|
||
|
||
Printed all double excitations greater than 0.019243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3829 % / 1.3621 %
|
||
|
||
||T1||/||T2|| : 7.5039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.808225 |
|
||
| 1 1 | 2 3 | 12 | | 0.391162 |
|
||
| 5 5 | 1 2 | 26 | | -0.339350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027507 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027507 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.030641 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.030641 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045726 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.198247
|
||
|
||
|
||
Printed all double excitations greater than 0.026419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5511 % / 1.4806 %
|
||
|
||
||T1||/||T2|| : 6.9440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.269541 |
|
||
| 1 1 | 2 3 | 12 | | 0.580355 |
|
||
| 2 2 | 1 1 | 16 | | 0.446010 |
|
||
| 3 3 | 1 1 | 18 | | 0.446010 |
|
||
| 5 5 | 1 2 | 26 | | 0.406749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.029914 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.039696 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.029914 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.039696 |
|
||
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.037106 |
|
||
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.037106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.197958
|
||
|
||
|
||
Printed all double excitations greater than 0.028508
|
||
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= 0.958167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.840179 22.862440
|
||
2 0.958158 26.072796
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.938872454606113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1441 % / 0.7799 %
|
||
|
||
||T1||/||T2|| : 10.3548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.501632 |
|
||
| 1 1 | 2 3 | 12 | | -0.261762 |
|
||
| 5 5 | 1 2 | 26 | | 0.809447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026611 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026611 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.026496 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.026496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3814 % / 1.3577 %
|
||
|
||
||T1||/||T2|| : 7.5167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.808303 |
|
||
| 1 1 | 2 3 | 12 | | 0.391075 |
|
||
| 5 5 | 1 2 | 26 | | -0.339398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027441 |
|
||
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027441 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.030542 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.030542 |
|
||
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045631 |
|
||
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.198253
|
||
|
||
|
||
Printed all double excitations greater than 0.026375
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.840179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.840219 22.863512
|
||
|
||
Converged root to diff. -0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.056811476178794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1435 % / 0.7760 %
|
||
|
||
||T1||/||T2|| : 10.3808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | 0.501573 |
|
||
| 1 1 | 2 3 | 12 | | -0.261701 |
|
||
| 5 5 | 1 2 | 26 | | 0.809538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026490 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026490 |
|
||
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.026383 |
|
||
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.026383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199078
|
||
|
||
|
||
Printed all double excitations greater than 0.019178
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.107996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6051517094 16.4670156688
|
||
2 0.9613099566 26.1585745748
|
||
3 1.1028386734 30.0097668624
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.291878410282422
|
||
@@ 2 2 -107.935720163010444
|
||
@@ 2 3 -107.794191446283833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3666 %
|
||
|
||
Double Excitation Contribution : 8.6334 %
|
||
|
||
||T1||/||T2|| : 3.2531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.946094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.188773 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.119983 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.072041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.191172
|
||
|
||
Printed all double excitations greater than 0.058765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7204 %
|
||
|
||
Double Excitation Contribution : 6.2796 %
|
||
|
||
||T1||/||T2|| : 3.8632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.963171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.068165 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.054136 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.061689 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.058103 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.087312 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.093399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193619
|
||
|
||
Printed all double excitations greater than 0.050118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0017 %
|
||
|
||
Double Excitation Contribution : 5.9983 %
|
||
|
||
||T1||/||T2|| : 3.9587
|
||
|
||
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 | 7 | | 0.963730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.066533 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.057846 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.056578 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.058400 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.092805 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.060546 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.086188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.193909
|
||
|
||
Printed all double excitations greater than 0.048983
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.102839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605154 16.467069
|
||
2 0.961309 26.158544
|
||
3 1.102849 30.010050
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.794181041918236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3667 %
|
||
|
||
Double Excitation Contribution : 8.6333 %
|
||
|
||
||T1||/||T2|| : 3.2532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.946094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.188772 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.119982 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.072041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.191172
|
||
|
||
Printed all double excitations greater than 0.058765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7204 %
|
||
|
||
Double Excitation Contribution : 6.2796 %
|
||
|
||
||T1||/||T2|| : 3.8632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.963171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.068165 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.054136 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.061689 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.058103 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.087312 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.093399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193619
|
||
|
||
Printed all double excitations greater than 0.050118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0016 %
|
||
|
||
Double Excitation Contribution : 5.9984 %
|
||
|
||
||T1||/||T2|| : 3.9587
|
||
|
||
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 | 7 | | 0.963730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.066533 |
|
||
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.057846 |
|
||
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.056578 |
|
||
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.058400 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.092807 |
|
||
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.060546 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.086188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.193909
|
||
|
||
Printed all double excitations greater than 0.048983
|
||
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= 0.961309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605245 16.469566
|
||
2 0.961344 26.159490
|
||
|
||
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.935686515392703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4563 %
|
||
|
||
Double Excitation Contribution : 8.5437 %
|
||
|
||
||T1||/||T2|| : 3.2718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.946584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.187494 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.119070 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.071529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.191266
|
||
|
||
Printed all double excitations greater than 0.058459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7905 %
|
||
|
||
Double Excitation Contribution : 6.2095 %
|
||
|
||
||T1||/||T2|| : 3.8864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.963543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.067936 |
|
||
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.053815 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.060999 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.057658 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.086797 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.092844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.193691
|
||
|
||
Printed all double excitations greater than 0.049838
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605469 16.475644
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605469 16.475642
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.291561413247067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6386 %
|
||
|
||
Double Excitation Contribution : 8.3614 %
|
||
|
||
||T1||/||T2|| : 3.3106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.947578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.184876 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.117204 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.070478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.191456
|
||
|
||
Printed all double excitations greater than 0.057832
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.078196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5048942855 13.7388723890
|
||
2 0.9347328305 25.4353741852
|
||
3 1.0640314195 28.9537677686
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.392135834112835
|
||
@@ 2 2 -107.962297289115256
|
||
@@ 2 3 -107.832998700104511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2237 % / 1.1756 %
|
||
|
||
||T1||/||T2|| : 8.3942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.979794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032837 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.031963 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.060124 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026659 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.027621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2824 % / 1.3568 %
|
||
|
||
||T1||/||T2|| : 7.7463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.978626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.027102 |
|
||
| 2 1 3 3 | 2 5 1 1 | 7 12 | (-) 664 | -0.025701 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.044635 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.044809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
|
||
Printed all double excitations greater than 0.025606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.2547 %
|
||
|
||
Double Excitation Contribution (+/-): 20.3606 % / 73.3847 %
|
||
|
||
||T1||/||T2|| : 0.2583
|
||
|
||
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 | 7 | | -0.184683 |
|
||
| 1 2 | 2 1 | 8 | | 0.053865 |
|
||
| 2 1 | 1 3 | 5 | | 0.115578 |
|
||
| 6 5 | 2 2 | 17 | | 0.072640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.554538 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.431774 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.592351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.050019
|
||
|
||
|
||
Printed all double excitations greater than 0.193644
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.064031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.504882 13.738545
|
||
2 0.934715 25.434876
|
||
3 1.064389 28.963492
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.064389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.504883 13.738554
|
||
2 0.934715 25.434889
|
||
3 1.064380 28.963257
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.832649992472227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2237 % / 1.1755 %
|
||
|
||
||T1||/||T2|| : 8.3945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.979795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032839 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.031962 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.060120 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026659 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.027615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2823 % / 1.3564 %
|
||
|
||
||T1||/||T2|| : 7.7476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.978631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.027103 |
|
||
| 2 1 3 3 | 2 5 1 1 | 7 12 | (-) 664 | -0.025701 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.044636 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.044811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4541 %
|
||
|
||
Double Excitation Contribution (+/-): 20.2859 % / 73.2600 %
|
||
|
||
||T1||/||T2|| : 0.2627
|
||
|
||
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 | 7 | | -0.190322 |
|
||
| 1 2 | 2 1 | 8 | | 0.052959 |
|
||
| 2 1 | 1 3 | 5 | | 0.115417 |
|
||
| 6 5 | 2 2 | 17 | | 0.072637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.553907 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.430964 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.591991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
|
||
Printed all single excitations greater than 0.050810
|
||
|
||
|
||
Printed all double excitations greater than 0.193438
|
||
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= 0.934715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.504935 13.739984
|
||
2 0.934747 25.435760
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.962283119335453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2221 % / 1.1667 %
|
||
|
||
||T1||/||T2|| : 8.4266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.979861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032662 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.031757 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.059758 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026556 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.027457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2797 % / 1.3426 %
|
||
|
||
||T1||/||T2|| : 7.7874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | 0.978736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.027027 |
|
||
| 2 1 3 3 | 2 5 1 1 | 7 12 | (-) 664 | -0.025602 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.044398 |
|
||
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.044568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198371
|
||
|
||
|
||
Printed all double excitations greater than 0.025473
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.504935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505070 13.743665
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505070 13.743667
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.391959622741084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2182 % / 1.1435 %
|
||
|
||
||T1||/||T2|| : 8.5111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.980033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032208 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.031266 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.058785 |
|
||
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026341 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.027005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
|
||
Printed all double excitations greater than 0.023338
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.107996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6051517094 16.4670156688
|
||
2 0.9613099566 26.1585745748
|
||
3 1.1028386734 30.0097668624
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.291878410282408
|
||
@@ 3 2 -107.935720163010416
|
||
@@ 3 3 -107.794191446283833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3666 %
|
||
|
||
Double Excitation Contribution : 8.6334 %
|
||
|
||
||T1||/||T2|| : 3.2531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.946094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.119983 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.188773 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.072041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.191172
|
||
|
||
Printed all double excitations greater than 0.058765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7204 %
|
||
|
||
Double Excitation Contribution : 6.2796 %
|
||
|
||
||T1||/||T2|| : 3.8632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.963171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.068165 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.054136 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.061689 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.058103 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.093399 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.087312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193619
|
||
|
||
Printed all double excitations greater than 0.050118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0017 %
|
||
|
||
Double Excitation Contribution : 5.9983 %
|
||
|
||
||T1||/||T2|| : 3.9587
|
||
|
||
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 | 8 | | 0.963730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.066533 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.057846 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.056578 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.058400 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.092805 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.060546 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.086188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.193909
|
||
|
||
Printed all double excitations greater than 0.048983
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.102839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605154 16.467069
|
||
2 0.961309 26.158544
|
||
3 1.102849 30.010050
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.794181041918250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3667 %
|
||
|
||
Double Excitation Contribution : 8.6333 %
|
||
|
||
||T1||/||T2|| : 3.2532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.946094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.119982 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.188772 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.072041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.191172
|
||
|
||
Printed all double excitations greater than 0.058765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7204 %
|
||
|
||
Double Excitation Contribution : 6.2796 %
|
||
|
||
||T1||/||T2|| : 3.8632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.963171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.068165 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.054136 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.061689 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.058103 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.093399 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.087312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193619
|
||
|
||
Printed all double excitations greater than 0.050118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0016 %
|
||
|
||
Double Excitation Contribution : 5.9984 %
|
||
|
||
||T1||/||T2|| : 3.9587
|
||
|
||
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 | 8 | | 0.963730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.066533 |
|
||
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.057846 |
|
||
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.056578 |
|
||
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.058400 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.092807 |
|
||
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.060546 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.086188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.193909
|
||
|
||
Printed all double excitations greater than 0.048983
|
||
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= 0.961309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605245 16.469566
|
||
2 0.961344 26.159490
|
||
|
||
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.935686515392689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4563 %
|
||
|
||
Double Excitation Contribution : 8.5437 %
|
||
|
||
||T1||/||T2|| : 3.2718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.946584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.119070 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.187494 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.071529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.191266
|
||
|
||
Printed all double excitations greater than 0.058459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7905 %
|
||
|
||
Double Excitation Contribution : 6.2095 %
|
||
|
||
||T1||/||T2|| : 3.8864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.963543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.067936 |
|
||
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.053815 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.060999 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.057658 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.092844 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.086797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.193691
|
||
|
||
Printed all double excitations greater than 0.049838
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605469 16.475644
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605469 16.475642
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.291561413247067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6386 %
|
||
|
||
Double Excitation Contribution : 8.3614 %
|
||
|
||
||T1||/||T2|| : 3.3106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.947578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.117204 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.184876 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.070478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.191456
|
||
|
||
Printed all double excitations greater than 0.057832
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.078196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5048942855 13.7388723890
|
||
2 0.9347328305 25.4353741852
|
||
3 1.0640314195 28.9537677686
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.392135834112835
|
||
@@ 3 2 -107.962297289115241
|
||
@@ 3 3 -107.832998700104511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2237 % / 1.1756 %
|
||
|
||
||T1||/||T2|| : 8.3942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.979794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.060124 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032837 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026659 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.031963 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.027621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2824 % / 1.3568 %
|
||
|
||
||T1||/||T2|| : 7.7463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.978626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.027102 |
|
||
| 2 1 3 2 | 2 2 1 1 | 7 8 | (-) 628 | -0.025701 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.044809 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.044635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
|
||
Printed all double excitations greater than 0.025606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.2547 %
|
||
|
||
Double Excitation Contribution (+/-): 20.3606 % / 73.3847 %
|
||
|
||
||T1||/||T2|| : 0.2583
|
||
|
||
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 | 8 | | -0.184683 |
|
||
| 1 3 | 2 1 | 9 | | 0.053865 |
|
||
| 3 1 | 1 3 | 5 | | 0.115578 |
|
||
| 7 5 | 2 2 | 17 | | 0.072640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.554538 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.431774 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.592351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.050019
|
||
|
||
|
||
Printed all double excitations greater than 0.193644
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.064031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.504882 13.738545
|
||
2 0.934715 25.434876
|
||
3 1.064389 28.963492
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.064389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.504883 13.738554
|
||
2 0.934715 25.434889
|
||
3 1.064380 28.963257
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.832649992472227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2237 % / 1.1755 %
|
||
|
||
||T1||/||T2|| : 8.3945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.979795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.060120 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032839 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026659 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.031962 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.027615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2823 % / 1.3564 %
|
||
|
||
||T1||/||T2|| : 7.7476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.978631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.027103 |
|
||
| 2 1 3 2 | 2 2 1 1 | 7 8 | (-) 628 | -0.025701 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.044811 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.044636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4541 %
|
||
|
||
Double Excitation Contribution (+/-): 20.2859 % / 73.2600 %
|
||
|
||
||T1||/||T2|| : 0.2627
|
||
|
||
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 | 8 | | -0.190322 |
|
||
| 1 3 | 2 1 | 9 | | 0.052959 |
|
||
| 3 1 | 1 3 | 5 | | 0.115417 |
|
||
| 7 5 | 2 2 | 17 | | 0.072637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.553907 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.430964 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.591991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
|
||
Printed all single excitations greater than 0.050810
|
||
|
||
|
||
Printed all double excitations greater than 0.193438
|
||
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= 0.934715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.504935 13.739984
|
||
2 0.934747 25.435760
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.962283119335439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2221 % / 1.1667 %
|
||
|
||
||T1||/||T2|| : 8.4266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.979861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.059758 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032662 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026556 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.031757 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.027457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2797 % / 1.3426 %
|
||
|
||
||T1||/||T2|| : 7.7874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.978736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.027027 |
|
||
| 2 1 3 2 | 2 2 1 1 | 7 8 | (-) 628 | -0.025602 |
|
||
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.044568 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.044398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198371
|
||
|
||
|
||
Printed all double excitations greater than 0.025473
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.504935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505070 13.743665
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505070 13.743667
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.391959622741084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2182 % / 1.1435 %
|
||
|
||
||T1||/||T2|| : 8.5111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.980033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.058785 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032208 |
|
||
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026341 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.031266 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.027005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
|
||
Printed all double excitations greater than 0.023338
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
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= 1.089545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9734790237 26.4897117333
|
||
2 1.0831029005 29.4727291644
|
||
3 1.0861484273 29.5556021636
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.923551095980443
|
||
@@ 4 2 -107.813927219145341
|
||
@@ 4 3 -107.810881692370742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3427 %
|
||
|
||
Double Excitation Contribution : 99.6573 %
|
||
|
||
||T1||/||T2|| : 0.0586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | -0.050100 |
|
||
| 8 5 | 1 2 | 9 | | 0.029896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.529863 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.814691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.011708
|
||
|
||
Printed all double excitations greater than 0.199657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3895 %
|
||
|
||
Double Excitation Contribution : 4.6105 %
|
||
|
||
||T1||/||T2|| : 4.5486
|
||
|
||
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 | 6 | | 0.690565 |
|
||
| 3 2 | 1 1 | 4 | | 0.690565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.048932 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.048932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195335
|
||
|
||
Printed all double excitations greater than 0.042944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4995 %
|
||
|
||
Double Excitation Contribution : 4.5005 %
|
||
|
||
||T1||/||T2|| : 4.6065
|
||
|
||
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 | 6 | | -0.690990 |
|
||
| 3 2 | 1 1 | 4 | | 0.690990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.042839 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.042839 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043466 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195448
|
||
|
||
Printed all double excitations greater than 0.042429
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.086148
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.973557 26.491841
|
||
2 1.083107 29.472847
|
||
3 1.086153 29.555728
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.810877083731313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3427 %
|
||
|
||
Double Excitation Contribution : 99.6573 %
|
||
|
||
||T1||/||T2|| : 0.0586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | -0.050100 |
|
||
| 8 5 | 1 2 | 9 | | 0.029896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.529863 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.814691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.011708
|
||
|
||
Printed all double excitations greater than 0.199657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3895 %
|
||
|
||
Double Excitation Contribution : 4.6105 %
|
||
|
||
||T1||/||T2|| : 4.5486
|
||
|
||
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 | 6 | | 0.690565 |
|
||
| 3 2 | 1 1 | 4 | | 0.690565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.048932 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.048932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195335
|
||
|
||
Printed all double excitations greater than 0.042944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4995 %
|
||
|
||
Double Excitation Contribution : 4.5005 %
|
||
|
||
||T1||/||T2|| : 4.6065
|
||
|
||
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 | 6 | | -0.690990 |
|
||
| 3 2 | 1 1 | 4 | | 0.690990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.042839 |
|
||
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.042839 |
|
||
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043466 |
|
||
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195448
|
||
|
||
Printed all double excitations greater than 0.042429
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.083107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.973627 26.493744
|
||
2 1.083111 29.472953
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.813919009995601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3427 %
|
||
|
||
Double Excitation Contribution : 99.6573 %
|
||
|
||
||T1||/||T2|| : 0.0586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | -0.050100 |
|
||
| 8 5 | 1 2 | 9 | | 0.029896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.529863 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.814691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.011708
|
||
|
||
Printed all double excitations greater than 0.199657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3895 %
|
||
|
||
Double Excitation Contribution : 4.6105 %
|
||
|
||
||T1||/||T2|| : 4.5486
|
||
|
||
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 | 6 | | 0.690565 |
|
||
| 3 2 | 1 1 | 4 | | 0.690565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.048932 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.048932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195335
|
||
|
||
Printed all double excitations greater than 0.042944
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.973627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.976064 26.560061
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.976064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.976012 26.558637
|
||
|
||
Converged root to diff. 0.000052 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.921018145693992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3458 %
|
||
|
||
Double Excitation Contribution : 99.6542 %
|
||
|
||
||T1||/||T2|| : 0.0589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 3 | | -0.050283 |
|
||
| 8 5 | 1 2 | 9 | | 0.030087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.531794 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.813319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.011761
|
||
|
||
Printed all double excitations greater than 0.199654
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
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= 1.089884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9423381442 25.6423252965
|
||
2 1.0608940832 28.8683965031
|
||
3 1.0864923987 29.5649621015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.954691975481680
|
||
@@ 4 2 -107.836136036477768
|
||
@@ 4 3 -107.810537720972363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6086 % / 99.3836 %
|
||
|
||
||T1||/||T2|| : 0.0088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.006243 |
|
||
| 3 2 | 1 1 | 4 | | -0.006243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.523267 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.815377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.001766
|
||
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1487 % / 1.0200 %
|
||
|
||
||T1||/||T2|| : 9.1960
|
||
|
||
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 | 6 | | 0.702910 |
|
||
| 3 2 | 1 1 | 4 | | 0.702910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.022916 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.022916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1678 % / 1.2114 %
|
||
|
||
||T1||/||T2|| : 8.4561
|
||
|
||
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 | 6 | | -0.702193 |
|
||
| 3 2 | 1 1 | 4 | | 0.702193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.026509 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.026509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198616
|
||
|
||
|
||
Printed all double excitations greater than 0.023488
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.086492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.942419 25.644528
|
||
2 1.060896 28.868461
|
||
3 1.086495 29.565025
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.810535408810722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6086 % / 99.3836 %
|
||
|
||
||T1||/||T2|| : 0.0088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.006245 |
|
||
| 3 2 | 1 1 | 4 | | -0.006245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.523267 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.815377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.001766
|
||
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1487 % / 1.0200 %
|
||
|
||
||T1||/||T2|| : 9.1960
|
||
|
||
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 | 6 | | 0.702910 |
|
||
| 3 2 | 1 1 | 4 | | 0.702910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.022916 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.022916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.198828
|
||
|
||
|
||
Printed all double excitations greater than 0.021621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1678 % / 1.2114 %
|
||
|
||
||T1||/||T2|| : 8.4561
|
||
|
||
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 | 6 | | -0.702193 |
|
||
| 3 2 | 1 1 | 4 | | 0.702193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.026509 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.026509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198616
|
||
|
||
|
||
Printed all double excitations greater than 0.023488
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.060896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.943024 25.660998
|
||
2 1.060931 28.869399
|
||
|
||
Converged root to diff. -0.000034 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.836099187896252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6088 % / 99.3834 %
|
||
|
||
||T1||/||T2|| : 0.0088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.006246 |
|
||
| 3 2 | 1 1 | 4 | | -0.006246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.523774 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.815027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.001767
|
||
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1485 % / 1.0191 %
|
||
|
||
||T1||/||T2|| : 9.2004
|
||
|
||
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 | 6 | | 0.702914 |
|
||
| 3 2 | 1 1 | 4 | | 0.702914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.022907 |
|
||
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.022907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021611
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.943024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.945690 25.733539
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.945690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.945632 25.731955
|
||
|
||
Converged root to diff. 0.000058 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.951398137505635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6095 % / 99.3827 %
|
||
|
||
||T1||/||T2|| : 0.0088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.006237 |
|
||
| 3 2 | 1 1 | 4 | | -0.006237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.525697 |
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.813703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.001764
|
||
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
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= 0.878639
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6330000840 17.2248084900
|
||
2 0.8060107308 21.9326676718
|
||
3 0.8763885324 23.8477450734
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.264030035669663
|
||
@@ 5 2 -108.091019388893145
|
||
@@ 5 3 -108.020641587206299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3927 %
|
||
|
||
Double Excitation Contribution : 3.6073 %
|
||
|
||
||T1||/||T2|| : 5.1693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.687549 |
|
||
| 7 3 | 1 1 | 22 | | 0.687549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.079688 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.079688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196360
|
||
|
||
Printed all double excitations greater than 0.037986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9754 %
|
||
|
||
Double Excitation Contribution : 4.0246 %
|
||
|
||
||T1||/||T2|| : 4.8834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 31 | | 0.215331 |
|
||
| 5 1 | 1 3 | 13 | | -0.262363 |
|
||
| 6 2 | 1 1 | 19 | | 0.644320 |
|
||
| 7 3 | 1 1 | 22 | | 0.644320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077356 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195934
|
||
|
||
Printed all double excitations greater than 0.040123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2449 %
|
||
|
||
Double Excitation Contribution : 5.7551 %
|
||
|
||
||T1||/||T2|| : 4.0467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.212493 |
|
||
| 5 1 | 1 3 | 13 | | 0.908932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.066430 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.062621 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.073461 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.087751 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.087751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.194160
|
||
|
||
Printed all double excitations greater than 0.047980
|
||
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= 0.876389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633005 17.224936
|
||
2 0.806017 21.932826
|
||
3 0.876389 23.847745
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.020641577805250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3927 %
|
||
|
||
Double Excitation Contribution : 3.6073 %
|
||
|
||
||T1||/||T2|| : 5.1693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.687549 |
|
||
| 7 3 | 1 1 | 22 | | 0.687549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.079688 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.079688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196360
|
||
|
||
Printed all double excitations greater than 0.037986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9754 %
|
||
|
||
Double Excitation Contribution : 4.0246 %
|
||
|
||
||T1||/||T2|| : 4.8834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 31 | | 0.215330 |
|
||
| 5 1 | 1 3 | 13 | | -0.262390 |
|
||
| 6 2 | 1 1 | 19 | | 0.644315 |
|
||
| 7 3 | 1 1 | 22 | | 0.644315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077356 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195934
|
||
|
||
Printed all double excitations greater than 0.040123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2449 %
|
||
|
||
Double Excitation Contribution : 5.7551 %
|
||
|
||
||T1||/||T2|| : 4.0467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.212494 |
|
||
| 5 1 | 1 3 | 13 | | 0.908923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.066429 |
|
||
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.062621 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.073460 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.087751 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.087751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.194160
|
||
|
||
Printed all double excitations greater than 0.047979
|
||
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= 0.806017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633157 17.229068
|
||
2 0.806216 21.938245
|
||
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= 0.806216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633156 17.229057
|
||
2 0.806215 21.938232
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.090814911016039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4063 %
|
||
|
||
Double Excitation Contribution : 3.5937 %
|
||
|
||
||T1||/||T2|| : 5.1795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.687594 |
|
||
| 7 3 | 1 1 | 22 | | 0.687594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.079357 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.079357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196373
|
||
|
||
Printed all double excitations greater than 0.037914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9910 %
|
||
|
||
Double Excitation Contribution : 4.0090 %
|
||
|
||
||T1||/||T2|| : 4.8933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 31 | | 0.215526 |
|
||
| 5 1 | 1 3 | 13 | | -0.263200 |
|
||
| 6 2 | 1 1 | 19 | | 0.644177 |
|
||
| 7 3 | 1 1 | 22 | | 0.644177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076990 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.195950
|
||
|
||
Printed all double excitations greater than 0.040045
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633501 17.238439
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633500 17.238423
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.263529720005835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4361 %
|
||
|
||
Double Excitation Contribution : 3.5639 %
|
||
|
||
||T1||/||T2|| : 5.2019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.687697 |
|
||
| 7 3 | 1 1 | 22 | | 0.687697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.078631 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.078631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196404
|
||
|
||
Printed all double excitations greater than 0.037756
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
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= 0.812220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5417446184 14.7416209562
|
||
2 0.5866134031 15.9625626941
|
||
3 0.8111402982 22.0722503019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.355285501199916
|
||
@@ 5 2 -108.310416716558066
|
||
@@ 5 3 -108.085889821468200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1311 % / 0.4054 %
|
||
|
||
||T1||/||T2|| : 13.6159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.688898 |
|
||
| 7 3 | 1 1 | 22 | | 0.688898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003848 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003848 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003300 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003643 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003300 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003643 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004494 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004299 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005071 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008557 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003008 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012884 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010124 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004824 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004479 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007370 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004964 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003488 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004262 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005224 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008302 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003403 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002971 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004494 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004299 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005071 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008557 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003488 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004262 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005224 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008302 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008856 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003020 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003008 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.005024 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010124 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004390 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002971 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003403 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009106 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012884 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004824 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004479 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007370 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004964 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004408 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004974 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004408 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004974 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003105 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011192 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003046 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011192 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003312 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003312 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006400 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004566 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003194 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004082 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004647 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004827 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004556 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003961 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004515 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007907 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002934 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007907 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002992 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003990 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003247 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003666 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003050 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003546 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006900 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003337 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005320 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010018 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003768 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004973 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004215 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010110 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003074 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010110 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003074 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003300 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007705 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005310 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011192 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003105 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011192 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003046 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003312 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006400 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004566 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003194 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004082 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007907 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004647 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004827 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004556 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003961 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004515 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003312 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007907 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002934 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003050 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002992 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003990 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003666 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005320 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010018 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003337 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004215 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003546 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006900 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010110 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003074 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003768 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004973 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003247 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007705 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010110 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003074 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003300 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005310 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004299 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004299 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.005024 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008856 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004390 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009106 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.002930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 0.4588 %
|
||
|
||
||T1||/||T2|| : 13.2841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.693288 |
|
||
| 7 3 | 1 1 | 22 | | -0.693288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003391 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003391 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003387 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003638 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003387 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003638 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004672 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004417 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005312 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009545 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003198 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013022 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005762 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011705 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006942 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004983 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006661 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005336 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003811 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003953 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005107 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008140 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003026 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003318 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.011543 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005366 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003702 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004672 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004417 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005312 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009545 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003811 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003953 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005107 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008140 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003896 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.011543 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003702 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003198 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.008017 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.005762 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003330 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005366 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003026 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003318 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003744 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011705 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013022 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.006942 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004983 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006661 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005336 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004126 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004732 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004126 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004732 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003192 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011411 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003106 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006156 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003294 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006260 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004777 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003103 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003494 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004205 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004751 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004959 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004638 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004028 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004458 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007924 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003056 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003906 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003023 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003564 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003113 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004505 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005387 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003595 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.007051 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003504 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005578 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010840 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004049 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005193 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003865 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003548 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009880 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003116 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003111 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003979 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005224 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006156 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003192 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011411 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003106 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003294 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006260 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004777 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003103 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003494 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004205 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004751 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004959 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004638 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004028 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004458 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007924 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003113 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003111 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004505 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003056 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003906 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003564 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005387 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003979 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.005578 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010840 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003504 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003865 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003595 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.007051 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004049 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005193 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003023 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003548 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009880 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003116 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005224 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004599 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006842 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003216 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004992 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003248 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003544 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006734 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003409 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004599 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006842 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003216 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004992 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.008017 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003248 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003896 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003409 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003330 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003744 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003544 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199436
|
||
|
||
|
||
Printed all double excitations greater than 0.003003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2215 % / 1.1268 %
|
||
|
||
||T1||/||T2|| : 8.5537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.303018 |
|
||
| 5 1 | 1 3 | 13 | | 0.919120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.034814 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.034814 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.027493 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.026120 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.027493 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.026120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023224
|
||
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= 0.811140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541745 14.741634
|
||
2 0.586614 15.962585
|
||
3 0.811139 22.072225
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.085890755936546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1311 % / 0.4054 %
|
||
|
||
||T1||/||T2|| : 13.6159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.688898 |
|
||
| 7 3 | 1 1 | 22 | | 0.688898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003848 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003848 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003300 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003643 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003300 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003643 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004494 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004299 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005071 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008557 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003008 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012884 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010124 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004824 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004479 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007370 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004964 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003488 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004262 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005224 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008302 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003403 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002971 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004494 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004299 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005071 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008557 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003488 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004262 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005224 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008302 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008856 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003020 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003008 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.005024 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010124 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004390 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002971 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003403 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009106 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012884 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004824 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004479 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007370 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004964 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004408 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004974 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004408 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004974 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003105 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011192 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003046 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011192 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003312 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003312 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006400 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004566 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003194 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004082 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004647 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004827 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004556 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003961 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004515 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007907 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002934 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007907 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002992 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003990 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003247 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003666 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003050 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003546 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006900 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003337 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005320 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010018 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003768 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004973 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004215 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010110 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003074 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010110 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003074 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003300 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007705 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005310 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011192 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003105 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011192 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003046 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003312 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006400 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004566 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003194 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004082 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007907 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004647 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004827 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004556 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003961 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004515 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003312 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007907 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002934 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003050 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002992 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003990 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003666 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005320 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010018 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003337 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004215 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003546 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006900 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010110 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003074 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003768 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004973 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003247 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007705 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010110 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003074 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003300 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005310 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004299 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004299 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.005024 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008856 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004390 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009106 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199463
|
||
|
||
|
||
Printed all double excitations greater than 0.002930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 0.4588 %
|
||
|
||
||T1||/||T2|| : 13.2841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.693288 |
|
||
| 7 3 | 1 1 | 22 | | -0.693288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003391 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003391 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003387 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003638 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003387 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003638 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004672 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004417 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005312 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009545 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003198 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013022 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005762 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011705 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006942 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004983 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006661 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005336 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003811 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003953 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005107 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008140 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003026 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003318 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.011543 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005366 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003702 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004672 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004417 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005312 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009545 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003811 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003953 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005107 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008140 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003896 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.011543 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003702 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003198 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.008017 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.005762 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003330 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005366 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003026 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003318 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003744 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011705 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013022 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.006942 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004983 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006661 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005336 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004126 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004732 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004126 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004732 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003192 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011411 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003106 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006156 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003294 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006260 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004777 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003103 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003494 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004205 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004751 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004959 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004638 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004028 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004458 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007924 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003056 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003906 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003023 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003564 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003113 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004505 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005387 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003595 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.007051 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003504 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005578 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010840 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004049 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005193 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003865 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003548 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009880 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003116 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003111 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003979 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005224 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006156 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003192 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011411 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003106 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003294 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006260 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004777 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003103 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003494 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004205 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004751 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004959 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004638 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004028 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004458 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007924 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003113 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003111 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004505 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003056 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003906 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003564 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005387 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003979 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.005578 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010840 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003504 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003865 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003595 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.007051 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004049 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005193 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003023 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003548 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009880 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003116 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005224 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004599 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006842 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003216 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004992 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003248 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003544 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006734 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003409 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004599 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006842 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003216 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004992 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.008017 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003248 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003896 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003409 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003330 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003744 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003544 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199436
|
||
|
||
|
||
Printed all double excitations greater than 0.003003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2215 % / 1.1268 %
|
||
|
||
||T1||/||T2|| : 8.5537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 30 | | 0.303018 |
|
||
| 5 1 | 1 3 | 13 | | 0.919120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.034814 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.034814 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.027493 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.026120 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.027493 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.026120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023224
|
||
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= 0.586614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541905 14.745985
|
||
2 0.586845 15.968861
|
||
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= 0.586845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541905 14.745982
|
||
2 0.586845 15.968857
|
||
|
||
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 -108.310185405996762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1306 % / 0.4037 %
|
||
|
||
||T1||/||T2|| : 13.6451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.688882 |
|
||
| 7 3 | 1 1 | 22 | | 0.688882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003847 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003847 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003299 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003643 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003299 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003643 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004478 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004295 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005017 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008493 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003008 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012826 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010069 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004785 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004472 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007357 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004960 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003481 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004252 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005214 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008286 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003406 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002972 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004478 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004295 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005017 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008493 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003481 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004252 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005214 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008286 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008836 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003021 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003008 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.004973 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010069 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004386 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002972 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003406 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009108 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012826 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004785 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004472 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007357 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004960 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004408 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004976 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004408 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004976 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003096 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011181 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003045 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011181 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003310 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003310 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006373 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004555 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003192 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004081 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004634 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004822 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004552 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003944 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004514 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007898 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002933 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007898 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002986 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003992 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003246 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003666 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003047 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003538 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006888 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003325 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005276 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009969 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003756 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004961 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004212 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010102 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003072 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010102 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003072 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003299 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007702 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005309 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011181 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003096 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011181 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003045 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003310 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006373 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004555 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003192 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004081 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007898 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004634 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004822 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004552 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003944 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004514 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003310 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007898 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002933 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003047 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002986 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003992 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003666 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005276 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009969 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003325 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004212 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003538 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006888 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010102 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003072 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003756 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004961 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003246 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007702 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010102 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003072 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003299 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005309 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004295 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004295 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.004973 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008836 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004386 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009108 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199465
|
||
|
||
|
||
Printed all double excitations greater than 0.002924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1041 % / 0.4572 %
|
||
|
||
||T1||/||T2|| : 13.3103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.693297 |
|
||
| 7 3 | 1 1 | 22 | | -0.693297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003386 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003386 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003385 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003638 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003385 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003638 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004653 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004411 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005271 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009496 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003198 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012970 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005714 |
|
||
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011711 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006912 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004977 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006642 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005330 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003797 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003938 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005095 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008125 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003011 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003323 |
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.011515 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005363 |
|
||
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003702 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004653 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004411 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005271 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009496 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003797 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003938 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005095 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008125 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003881 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.011515 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003702 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003198 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007971 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.005714 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003332 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005363 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003011 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003323 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003732 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011711 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012970 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.006912 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004977 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006642 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005330 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004124 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004734 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004124 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004734 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003182 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011397 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003104 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006147 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003293 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006242 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004769 |
|
||
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003096 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003491 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004204 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004742 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004950 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004633 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004012 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004457 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007916 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003052 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003907 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003021 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003563 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003109 |
|
||
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004499 |
|
||
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005384 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003589 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.007043 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003494 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005541 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010804 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004034 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005186 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003861 |
|
||
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003545 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009871 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003117 |
|
||
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003112 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003978 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005223 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006147 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003182 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011397 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003104 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003293 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006242 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004769 |
|
||
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003096 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003491 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004204 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004742 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004950 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004633 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004012 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004457 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007916 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003109 |
|
||
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003112 |
|
||
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004499 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003052 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003907 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003563 |
|
||
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005384 |
|
||
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003978 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.005541 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010804 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003494 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003861 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003589 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.007043 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004034 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005186 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003021 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003545 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009871 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003117 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005223 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004595 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006833 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003215 |
|
||
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004985 |
|
||
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003242 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003541 |
|
||
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006728 |
|
||
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003404 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004595 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006833 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003215 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004985 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007971 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003242 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003881 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003404 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003332 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003732 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003541 |
|
||
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199438
|
||
|
||
|
||
Printed all double excitations greater than 0.002997
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.541905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541939 14.746906
|
||
|
||
Converged root to diff. -0.000034 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.355091268492217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1304 % / 0.4034 %
|
||
|
||
||T1||/||T2|| : 13.6502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.688883 |
|
||
| 7 3 | 1 1 | 22 | | 0.688883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003847 |
|
||
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003847 |
|
||
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003298 |
|
||
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003641 |
|
||
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003298 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003641 |
|
||
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004472 |
|
||
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004292 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005014 |
|
||
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008487 |
|
||
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003008 |
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012820 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010064 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004781 |
|
||
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004471 |
|
||
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007355 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004959 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003478 |
|
||
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004250 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005212 |
|
||
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008281 |
|
||
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003406 |
|
||
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002972 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004472 |
|
||
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004292 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005014 |
|
||
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008487 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003478 |
|
||
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004250 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005212 |
|
||
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008281 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008829 |
|
||
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003021 |
|
||
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003008 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.004968 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010064 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004385 |
|
||
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002972 |
|
||
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003406 |
|
||
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009107 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012820 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004781 |
|
||
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004471 |
|
||
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007355 |
|
||
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004959 |
|
||
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004407 |
|
||
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004976 |
|
||
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004407 |
|
||
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004976 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003093 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011177 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003044 |
|
||
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011177 |
|
||
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003311 |
|
||
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003311 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006370 |
|
||
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004553 |
|
||
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003190 |
|
||
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004081 |
|
||
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004632 |
|
||
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004817 |
|
||
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004550 |
|
||
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003941 |
|
||
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004513 |
|
||
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007897 |
|
||
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002933 |
|
||
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007897 |
|
||
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002986 |
|
||
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003991 |
|
||
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003244 |
|
||
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003665 |
|
||
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003046 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003537 |
|
||
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006887 |
|
||
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003324 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005273 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009965 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003754 |
|
||
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004960 |
|
||
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004209 |
|
||
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010101 |
|
||
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003072 |
|
||
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010101 |
|
||
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003072 |
|
||
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003298 |
|
||
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007698 |
|
||
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005308 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011177 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003093 |
|
||
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011177 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003044 |
|
||
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003311 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006370 |
|
||
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004553 |
|
||
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003190 |
|
||
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004081 |
|
||
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007897 |
|
||
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004632 |
|
||
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004817 |
|
||
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004550 |
|
||
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003941 |
|
||
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004513 |
|
||
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003311 |
|
||
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007897 |
|
||
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002933 |
|
||
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003046 |
|
||
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002986 |
|
||
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003991 |
|
||
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003665 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005273 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009965 |
|
||
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003324 |
|
||
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004209 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003537 |
|
||
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006887 |
|
||
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010101 |
|
||
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003072 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003754 |
|
||
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004960 |
|
||
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003244 |
|
||
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007698 |
|
||
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010101 |
|
||
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003072 |
|
||
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003298 |
|
||
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005308 |
|
||
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004292 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004292 |
|
||
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.004968 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008829 |
|
||
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004385 |
|
||
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009107 |
|
||
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199465
|
||
|
||
|
||
Printed all double excitations greater than 0.002923
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.029073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5179536553 14.0942359162
|
||
2 1.0072930142 27.4098372211
|
||
3 1.0247258035 27.8842075493
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.379076464387083
|
||
@@ 6 2 -107.889737105457485
|
||
@@ 6 3 -107.872304316129743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1144 %
|
||
|
||
Double Excitation Contribution : 5.8856 %
|
||
|
||
||T1||/||T2|| : 3.9988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.959701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.147437 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.095537 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.052643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194025
|
||
|
||
Printed all double excitations greater than 0.048521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2218 %
|
||
|
||
Double Excitation Contribution : 6.7782 %
|
||
|
||
||T1||/||T2|| : 3.7085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.954708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.096135 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.102856 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058370 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081404 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.056036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.193103
|
||
|
||
Printed all double excitations greater than 0.052070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9469 %
|
||
|
||
Double Excitation Contribution : 6.0531 %
|
||
|
||
||T1||/||T2|| : 3.9396
|
||
|
||
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 | 10 | | 0.960542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.060394 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.050696 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.060126 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.069388 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.057885 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.050524 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.089674 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.053103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.193852
|
||
|
||
Printed all double excitations greater than 0.049206
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.024726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517953 14.094221
|
||
2 1.007293 27.409833
|
||
3 1.024731 27.884352
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.872299002905777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1144 %
|
||
|
||
Double Excitation Contribution : 5.8856 %
|
||
|
||
||T1||/||T2|| : 3.9988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.959701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.147437 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.095537 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.052643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194025
|
||
|
||
Printed all double excitations greater than 0.048521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2219 %
|
||
|
||
Double Excitation Contribution : 6.7781 %
|
||
|
||
||T1||/||T2|| : 3.7085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.954716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.096135 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.102856 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058370 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081404 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.056037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.193103
|
||
|
||
Printed all double excitations greater than 0.052070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9469 %
|
||
|
||
Double Excitation Contribution : 6.0531 %
|
||
|
||
||T1||/||T2|| : 3.9396
|
||
|
||
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 | 10 | | 0.960548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.060396 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.050695 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.060128 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.069389 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.057884 |
|
||
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.050524 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.089675 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.053104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.193852
|
||
|
||
Printed all double excitations greater than 0.049206
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.007293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517959 14.094381
|
||
2 1.007301 27.410053
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.889729161483089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1204 %
|
||
|
||
Double Excitation Contribution : 5.8796 %
|
||
|
||
||T1||/||T2|| : 4.0010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.959734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.147347 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.095468 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.052615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194031
|
||
|
||
Printed all double excitations greater than 0.048496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2309 %
|
||
|
||
Double Excitation Contribution : 6.7691 %
|
||
|
||
||T1||/||T2|| : 3.7112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.954769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.096047 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.102761 |
|
||
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058336 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081329 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.055994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.193112
|
||
|
||
Printed all double excitations greater than 0.052035
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518068 14.097352
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.518068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518068 14.097352
|
||
|
||
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 -108.378961960761416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2550 %
|
||
|
||
Double Excitation Contribution : 5.7450 %
|
||
|
||
||T1||/||T2|| : 4.0505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.960449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.145115 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.093839 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.051841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.194170
|
||
|
||
Printed all double excitations greater than 0.047937
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.016281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4564374352 12.4202944172
|
||
2 0.9852871544 26.8110273153
|
||
3 1.0127589991 27.5585742366
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.440592684437462
|
||
@@ 6 2 -107.911742965253524
|
||
@@ 6 3 -107.884271120544668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2320 % / 0.9578 %
|
||
|
||
||T1||/||T2|| : 9.1130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.980460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028634 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052250 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022545 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029017 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2179 % / 1.3651 %
|
||
|
||
||T1||/||T2|| : 7.8850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.899659 |
|
||
| 5 2 | 1 1 | 10 | | -0.369973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.025286 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.045467 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044641 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.031924 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.025890 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.028568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2721 % / 1.7930 %
|
||
|
||
||T1||/||T2|| : 6.8865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.368892 |
|
||
| 5 2 | 1 1 | 10 | | 0.913655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.046077 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037956 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.034177 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.030843 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.029193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.197924
|
||
|
||
|
||
Printed all double excitations greater than 0.028741
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456435 12.420233
|
||
2 0.985284 26.810955
|
||
3 1.012764 27.558706
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.884266294364522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2320 % / 0.9578 %
|
||
|
||
||T1||/||T2|| : 9.1130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.980460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028634 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052250 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022545 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029017 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2179 % / 1.3651 %
|
||
|
||
||T1||/||T2|| : 7.8851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.899667 |
|
||
| 5 2 | 1 1 | 10 | | -0.369954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.025287 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.045466 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044639 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.031924 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.025890 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.028567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2721 % / 1.7927 %
|
||
|
||
||T1||/||T2|| : 6.8870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.368898 |
|
||
| 5 2 | 1 1 | 10 | | 0.913654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.046076 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037956 |
|
||
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.034177 |
|
||
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.030839 |
|
||
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.029192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.197924
|
||
|
||
|
||
Printed all double excitations greater than 0.028739
|
||
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= 0.985284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456447 12.420558
|
||
2 0.985297 26.811302
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.911732853475200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2317 % / 0.9568 %
|
||
|
||
||T1||/||T2|| : 9.1182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.980469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028611 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052209 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022532 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028988 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198808
|
||
|
||
|
||
Printed all double excitations greater than 0.021804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2175 % / 1.3634 %
|
||
|
||
||T1||/||T2|| : 7.8903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | 0.899695 |
|
||
| 5 2 | 1 1 | 10 | | -0.369942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.025260 |
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.045425 |
|
||
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044599 |
|
||
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.031905 |
|
||
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.025877 |
|
||
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.028552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025146
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456650 12.426090
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456651 12.426093
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.440379603386020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2273 % / 0.9372 %
|
||
|
||
||T1||/||T2|| : 9.2128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.980618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028201 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.051354 |
|
||
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022330 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028475 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021582
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.029073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5179536553 14.0942359162
|
||
2 1.0072930142 27.4098372211
|
||
3 1.0247258035 27.8842075493
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.379076464387069
|
||
@@ 7 2 -107.889737105457471
|
||
@@ 7 3 -107.872304316129743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1144 %
|
||
|
||
Double Excitation Contribution : 5.8856 %
|
||
|
||
||T1||/||T2|| : 3.9988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.959701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.147437 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.095537 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.052643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194025
|
||
|
||
Printed all double excitations greater than 0.048521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2218 %
|
||
|
||
Double Excitation Contribution : 6.7782 %
|
||
|
||
||T1||/||T2|| : 3.7085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.954708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.096135 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.102856 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058370 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081404 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.056036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.193103
|
||
|
||
Printed all double excitations greater than 0.052070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9469 %
|
||
|
||
Double Excitation Contribution : 6.0531 %
|
||
|
||
||T1||/||T2|| : 3.9396
|
||
|
||
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 | 11 | | 0.960542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.060394 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.050696 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.060126 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.069388 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.050524 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.057885 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.089674 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.053103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.193852
|
||
|
||
Printed all double excitations greater than 0.049206
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.024726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517953 14.094221
|
||
2 1.007293 27.409833
|
||
3 1.024731 27.884352
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.872299002905791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1144 %
|
||
|
||
Double Excitation Contribution : 5.8856 %
|
||
|
||
||T1||/||T2|| : 3.9988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.959701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.147437 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.095537 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.052643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194025
|
||
|
||
Printed all double excitations greater than 0.048521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2219 %
|
||
|
||
Double Excitation Contribution : 6.7781 %
|
||
|
||
||T1||/||T2|| : 3.7085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.954716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.096135 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.102856 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058370 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081404 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.056037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.193103
|
||
|
||
Printed all double excitations greater than 0.052070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9469 %
|
||
|
||
Double Excitation Contribution : 6.0531 %
|
||
|
||
||T1||/||T2|| : 3.9396
|
||
|
||
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 | 11 | | 0.960548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.060396 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.050695 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.060128 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.069389 |
|
||
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.050524 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.057884 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.089675 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.053104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.193852
|
||
|
||
Printed all double excitations greater than 0.049206
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.007293
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517959 14.094381
|
||
2 1.007301 27.410053
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.889729161483075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1204 %
|
||
|
||
Double Excitation Contribution : 5.8796 %
|
||
|
||
||T1||/||T2|| : 4.0010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.959734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.147347 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.095468 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.052615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194031
|
||
|
||
Printed all double excitations greater than 0.048496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2309 %
|
||
|
||
Double Excitation Contribution : 6.7691 %
|
||
|
||
||T1||/||T2|| : 3.7112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.954769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.096047 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.102761 |
|
||
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058336 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081329 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.055994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.193112
|
||
|
||
Printed all double excitations greater than 0.052035
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518068 14.097352
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.518068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518068 14.097352
|
||
|
||
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 -108.378961960761416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2550 %
|
||
|
||
Double Excitation Contribution : 5.7450 %
|
||
|
||
||T1||/||T2|| : 4.0505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.960449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.145115 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.093839 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.051841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.194170
|
||
|
||
Printed all double excitations greater than 0.047937
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.016281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4564374352 12.4202944172
|
||
2 0.9852871544 26.8110273153
|
||
3 1.0127589991 27.5585742366
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.440592684437462
|
||
@@ 7 2 -107.911742965253509
|
||
@@ 7 3 -107.884271120544668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2320 % / 0.9578 %
|
||
|
||
||T1||/||T2|| : 9.1130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.980460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028634 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029017 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052250 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022545 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2179 % / 1.3651 %
|
||
|
||
||T1||/||T2|| : 7.8850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.899659 |
|
||
| 5 3 | 1 1 | 11 | | -0.369973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.025286 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.045467 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044641 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.028568 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.031924 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.025890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2721 % / 1.7930 %
|
||
|
||
||T1||/||T2|| : 6.8865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.368892 |
|
||
| 5 3 | 1 1 | 11 | | 0.913655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.046077 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037956 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.034177 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.030843 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.029193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.197924
|
||
|
||
|
||
Printed all double excitations greater than 0.028741
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456435 12.420233
|
||
2 0.985284 26.810955
|
||
3 1.012764 27.558706
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.884266294364522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2320 % / 0.9578 %
|
||
|
||
||T1||/||T2|| : 9.1130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.980460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028634 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029017 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052250 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022545 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2179 % / 1.3651 %
|
||
|
||
||T1||/||T2|| : 7.8851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.899667 |
|
||
| 5 3 | 1 1 | 11 | | -0.369954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.025287 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.045466 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044639 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.028567 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.031924 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.025890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.025163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2721 % / 1.7927 %
|
||
|
||
||T1||/||T2|| : 6.8870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.368898 |
|
||
| 5 3 | 1 1 | 11 | | 0.913654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.046076 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037956 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.034177 |
|
||
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.030839 |
|
||
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.029192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.197924
|
||
|
||
|
||
Printed all double excitations greater than 0.028739
|
||
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= 0.985284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456447 12.420558
|
||
2 0.985297 26.811302
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.911732853475186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2317 % / 0.9568 %
|
||
|
||
||T1||/||T2|| : 9.1182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.980469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028611 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028988 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052209 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022532 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198808
|
||
|
||
|
||
Printed all double excitations greater than 0.021804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2175 % / 1.3634 %
|
||
|
||
||T1||/||T2|| : 7.8903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | 0.899695 |
|
||
| 5 3 | 1 1 | 11 | | -0.369942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.025260 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.045425 |
|
||
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044599 |
|
||
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.028552 |
|
||
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.031905 |
|
||
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.025877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025146
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456650 12.426090
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.456650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456651 12.426093
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.440379603386020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2273 % / 0.9372 %
|
||
|
||
||T1||/||T2|| : 9.2128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.980618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028201 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028475 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.051354 |
|
||
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022330 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021582
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
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= 1.239631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6246187293 16.9967402286
|
||
2 0.6320877090 17.1999815052
|
||
3 1.1471300239 31.2149958196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.272411390312030
|
||
@@ 8 2 -108.264942410598593
|
||
@@ 8 3 -107.749900095726304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9206 %
|
||
|
||
Double Excitation Contribution : 2.0794 %
|
||
|
||
||T1||/||T2|| : 6.8622
|
||
|
||
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 | 7 | | -0.691254 |
|
||
| 7 2 | 1 1 | 4 | | 0.691254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006508 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006508 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006504 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006960 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006504 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006960 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013248 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010032 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008140 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011954 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018785 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013531 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.012005 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008307 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009355 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010006 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008307 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013248 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010032 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018785 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008140 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011954 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013531 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009355 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010006 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.012005 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007810 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009064 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007810 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009064 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022198 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022198 |
|
||
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005950 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012399 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009808 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008389 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015791 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008372 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009885 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009431 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008261 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008630 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005950 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015791 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005879 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006637 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008939 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006305 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006091 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010669 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010669 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005846 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008939 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006091 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020310 |
|
||
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006015 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020310 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006015 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005846 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011074 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022198 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022198 |
|
||
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005950 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005950 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012399 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009808 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008389 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008372 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009885 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009431 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008261 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008630 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015791 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015791 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006637 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005846 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008939 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006305 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006091 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006091 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005879 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008939 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020310 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006015 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010669 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010669 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005846 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020310 |
|
||
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006015 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011074 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013248 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.015038 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009478 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013531 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007875 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.020400 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016047 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010032 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006500 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.015154 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015963 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013361 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010230 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.022003 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016309 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009988 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018613 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010032 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006500 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.015038 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009478 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.022003 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013248 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016309 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.020400 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.015154 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018613 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013361 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010230 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009988 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013531 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015963 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007875 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
Printed all double excitations greater than 0.005768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3106 %
|
||
|
||
Double Excitation Contribution : 3.6894 %
|
||
|
||
||T1||/||T2|| : 5.1093
|
||
|
||
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 | 7 | | 0.687264 |
|
||
| 7 2 | 1 1 | 4 | | 0.687264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081715 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196276
|
||
|
||
Printed all double excitations greater than 0.038416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0114 %
|
||
|
||
Double Excitation Contribution : 99.9886 %
|
||
|
||
||T1||/||T2|| : 0.0107
|
||
|
||
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 | 7 | | -0.007104 |
|
||
| 6 3 | 2 1 | 8 | | -0.002544 |
|
||
| 7 2 | 1 1 | 4 | | 0.007104 |
|
||
| 7 2 | 2 1 | 5 | | 0.002544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.677532 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.677532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
Printed all single excitations greater than 0.002134
|
||
|
||
Printed all double excitations greater than 0.199989
|
||
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= 1.147130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.624777 17.001049
|
||
2 0.632346 17.207016
|
||
3 1.149564 31.281239
|
||
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= 1.149564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.624773 17.000950
|
||
2 0.632340 17.206848
|
||
3 1.149503 31.279563
|
||
|
||
Converged root to diff. 0.000062 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.747527304540739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9241 %
|
||
|
||
Double Excitation Contribution : 2.0759 %
|
||
|
||
||T1||/||T2|| : 6.8682
|
||
|
||
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 | 7 | | -0.691268 |
|
||
| 7 2 | 1 1 | 4 | | 0.691268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006503 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006503 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006502 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006960 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006502 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006960 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013238 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010026 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008144 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011961 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018785 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013525 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011998 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008309 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009351 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010007 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008309 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013238 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010026 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018785 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008144 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011961 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013525 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009351 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010007 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011998 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007809 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009067 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007809 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009067 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022185 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022185 |
|
||
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005950 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012376 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009799 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008389 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015783 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008355 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009876 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009426 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008243 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008627 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005950 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015783 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005877 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006621 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008934 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006300 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006090 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010667 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010667 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005845 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008934 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006090 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020302 |
|
||
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006013 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020302 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006013 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005845 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011073 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022185 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022185 |
|
||
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005950 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005950 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012376 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009799 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008389 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008355 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009876 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009426 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008243 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008627 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015783 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015783 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006621 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005845 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008934 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006300 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006090 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006090 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005877 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008934 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020302 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006013 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010667 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010667 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005845 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020302 |
|
||
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006013 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011073 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013238 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.014981 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009492 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013525 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007859 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.020338 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016030 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010026 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006501 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.015111 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015939 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013340 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010224 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.021941 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016317 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009981 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018587 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010026 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006501 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.014981 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009492 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.021941 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013238 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016317 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.020338 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.015111 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018587 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013340 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010224 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009981 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013525 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015939 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007859 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197913
|
||
|
||
Printed all double excitations greater than 0.005763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3342 %
|
||
|
||
Double Excitation Contribution : 3.6658 %
|
||
|
||
||T1||/||T2|| : 5.1263
|
||
|
||
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 | 7 | | 0.687345 |
|
||
| 7 2 | 1 1 | 4 | | 0.687345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081133 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196300
|
||
|
||
Printed all double excitations greater than 0.038292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0113 %
|
||
|
||
Double Excitation Contribution : 99.9887 %
|
||
|
||
||T1||/||T2|| : 0.0106
|
||
|
||
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 | 7 | | -0.006972 |
|
||
| 6 3 | 2 1 | 8 | | -0.002803 |
|
||
| 7 2 | 1 1 | 4 | | 0.006972 |
|
||
| 7 2 | 2 1 | 5 | | 0.002803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.677442 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.677442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.002126
|
||
|
||
Printed all double excitations greater than 0.199989
|
||
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= 0.632340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.625522 17.021314
|
||
2 0.633503 17.238483
|
||
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= 0.633503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.625520 17.021278
|
||
2 0.633501 17.238427
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.263529576518906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9412 %
|
||
|
||
Double Excitation Contribution : 2.0588 %
|
||
|
||
||T1||/||T2|| : 6.8973
|
||
|
||
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 | 7 | | -0.691311 |
|
||
| 7 2 | 1 1 | 4 | | 0.691311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006479 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006479 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006495 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006966 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006495 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006966 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013200 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009984 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008170 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011994 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018787 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013493 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011978 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008323 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009341 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010010 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008323 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013200 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009984 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018787 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008170 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011994 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013493 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009341 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010010 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011978 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007805 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009081 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007805 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009081 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022137 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022137 |
|
||
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005948 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012262 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009750 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008377 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015743 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008273 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009847 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009409 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008154 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008623 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005948 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015743 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005866 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006519 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008917 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006273 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006090 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010660 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010660 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005845 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008917 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006090 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020266 |
|
||
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006005 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020266 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006005 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005845 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011068 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022137 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022137 |
|
||
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005948 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005948 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012262 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009750 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008377 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008273 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009847 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009409 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008154 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008623 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015743 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015743 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006519 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005845 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008917 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006273 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006090 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006090 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005866 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008917 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020266 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006005 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010660 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010660 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005845 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020266 |
|
||
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006005 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011068 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013200 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.014682 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009560 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013493 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007817 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.019964 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015959 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009984 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006501 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.014857 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015864 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013263 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010206 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.021613 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016354 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009942 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018500 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009984 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006501 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.014682 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009560 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.021613 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013200 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016354 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.019964 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.014857 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018500 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013263 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010206 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009942 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013493 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015864 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007817 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197931
|
||
|
||
Printed all double excitations greater than 0.005739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4363 %
|
||
|
||
Double Excitation Contribution : 3.5637 %
|
||
|
||
||T1||/||T2|| : 5.2020
|
||
|
||
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 | 7 | | 0.687698 |
|
||
| 7 2 | 1 1 | 4 | | 0.687698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078626 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196404
|
||
|
||
Printed all double excitations greater than 0.037756
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.625520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.625530 17.021525
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.271500569939576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9412 %
|
||
|
||
Double Excitation Contribution : 2.0588 %
|
||
|
||
||T1||/||T2|| : 6.8973
|
||
|
||
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 | 7 | | -0.691311 |
|
||
| 7 2 | 1 1 | 4 | | 0.691311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006479 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006479 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006495 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006966 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006495 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006966 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013200 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009984 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008170 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011994 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018787 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013493 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011978 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008323 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009341 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010010 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008323 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013200 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009984 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018787 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008170 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011994 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013493 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009341 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010010 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011978 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007805 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009081 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007805 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009081 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022137 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022137 |
|
||
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005948 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012262 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009750 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008377 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015743 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008273 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009847 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009409 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008154 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008623 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005948 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015743 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005866 |
|
||
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006519 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008917 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006273 |
|
||
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006090 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010660 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010660 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005845 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008917 |
|
||
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006090 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020266 |
|
||
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006005 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020266 |
|
||
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006005 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005845 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011068 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022137 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022137 |
|
||
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005948 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005948 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012262 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009750 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008377 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008273 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009847 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009409 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008154 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008623 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015743 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015743 |
|
||
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006519 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005845 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008917 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006273 |
|
||
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006090 |
|
||
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006090 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005866 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008917 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020266 |
|
||
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006005 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010660 |
|
||
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010660 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005845 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020266 |
|
||
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006005 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011068 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013200 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.014682 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009560 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013493 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007817 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.019964 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015959 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009984 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006501 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.014857 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015864 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013263 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010206 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.021613 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016354 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009942 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018500 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009984 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006501 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.014682 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009560 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.021613 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013200 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016354 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.019964 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.014857 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018500 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013263 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010206 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009942 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013493 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015864 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007817 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197931
|
||
|
||
Printed all double excitations greater than 0.005739
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
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= 1.061739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5863277788 15.9547904610
|
||
2 0.6154144146 16.7462780827
|
||
3 0.9863879904 26.8409825873
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.310702340876958
|
||
@@ 8 2 -108.281615705092946
|
||
@@ 8 3 -107.910642129228265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1054 % / 0.4610 %
|
||
|
||
||T1||/||T2|| : 13.2502
|
||
|
||
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 | 7 | | 0.693287 |
|
||
| 7 2 | 1 1 | 4 | | 0.693287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003396 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003396 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003389 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003637 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003389 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003637 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004423 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005501 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004644 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007347 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003830 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005721 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004852 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003830 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004423 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008076 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004644 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003758 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007347 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005501 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003913 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005721 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003328 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004852 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004128 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004730 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004128 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004730 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011426 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003204 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006166 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003107 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006286 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004789 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003112 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003496 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004205 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007934 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004769 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004966 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004643 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004049 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004459 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003295 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003118 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003063 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003904 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003024 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003564 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005390 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003110 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003979 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004511 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003602 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.007063 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003547 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003516 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005630 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010899 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004065 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005206 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003869 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009892 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003116 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003550 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005226 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003204 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006166 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003107 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011426 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003295 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006286 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004789 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003112 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003496 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004205 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004769 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004966 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004643 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004049 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004459 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007934 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004511 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003063 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003904 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003118 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003550 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005630 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010899 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003516 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003869 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009892 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004065 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005206 |
|
||
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003024 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003564 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005390 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003602 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.007063 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003110 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003979 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003547 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003116 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005226 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004603 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006852 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007218 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004611 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006742 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003823 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003965 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005377 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009624 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005122 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008157 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003217 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005002 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003197 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006991 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005346 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006681 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005339 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004692 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011703 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005930 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004991 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009265 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003217 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005002 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003197 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004692 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008076 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007218 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003758 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004611 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011703 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004603 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006852 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005930 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005377 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009624 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006991 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003913 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009265 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003328 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006681 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005339 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004991 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006742 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005346 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003823 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003965 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005122 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199433
|
||
|
||
|
||
Printed all double excitations greater than 0.003010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1341 % / 0.9565 %
|
||
|
||
||T1||/||T2|| : 9.5232
|
||
|
||
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 | 7 | | 0.694353 |
|
||
| 7 2 | 1 1 | 4 | | -0.694353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041880 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198906
|
||
|
||
|
||
Printed all double excitations greater than 0.020886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4944 % / 98.1425 %
|
||
|
||
||T1||/||T2|| : 0.1176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | 0.081235 |
|
||
| 8 1 | 1 3 | 3 | | -0.083647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.682762 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.682762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.023350
|
||
|
||
|
||
Printed all double excitations greater than 0.198632
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.986388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586419 15.957262
|
||
2 0.615602 16.751393
|
||
3 0.987865 26.881163
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.987865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586417 15.957228
|
||
2 0.615600 16.751332
|
||
3 0.987837 26.880409
|
||
|
||
Converged root to diff. 0.000028 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.909193240887106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1052 % / 0.4603 %
|
||
|
||
||T1||/||T2|| : 13.2605
|
||
|
||
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 | 7 | | 0.693291 |
|
||
| 7 2 | 1 1 | 4 | | 0.693291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003394 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003394 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003389 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003637 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003389 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003637 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004420 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005502 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004642 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007347 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003831 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005718 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004852 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003831 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004420 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008057 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004642 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003754 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007347 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005502 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003907 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005718 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003329 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004852 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004128 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004730 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004128 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004730 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011421 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003200 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006162 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003106 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006278 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004786 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003109 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003495 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004205 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007931 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004765 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004963 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004641 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004042 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004459 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003295 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003117 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003061 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003904 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003024 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003564 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005389 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003110 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003979 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004508 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003600 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.007060 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003546 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003512 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005613 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010884 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004060 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005203 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003867 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009888 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003116 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003549 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005225 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003200 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006162 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003106 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011421 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003295 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006278 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004786 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003109 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003495 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004205 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004765 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004963 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004641 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004042 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004459 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007931 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004508 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003061 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003904 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003117 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003549 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005613 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010884 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003512 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003867 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009888 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004060 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005203 |
|
||
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003024 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003564 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005389 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003600 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.007060 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003110 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003979 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003546 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003116 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005225 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004601 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006849 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007199 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004613 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006739 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003818 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003960 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005359 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009604 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005117 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008151 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003216 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004999 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003197 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006980 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005340 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006674 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005337 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004685 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011681 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005932 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004989 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009256 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003216 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004999 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003197 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004685 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008057 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007199 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003754 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004613 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011681 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004601 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006849 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005932 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005359 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009604 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006980 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003907 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009256 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003329 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006674 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005337 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004989 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006739 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005340 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003818 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003960 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005117 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.003008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1338 % / 0.9517 %
|
||
|
||
||T1||/||T2|| : 9.5461
|
||
|
||
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 | 7 | | 0.694369 |
|
||
| 7 2 | 1 1 | 4 | | -0.694369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041658 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198912
|
||
|
||
|
||
Printed all double excitations greater than 0.020837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4932 % / 98.1374 %
|
||
|
||
||T1||/||T2|| : 0.1178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | 0.081472 |
|
||
| 8 1 | 1 3 | 3 | | -0.083790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.682717 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.682717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.023404
|
||
|
||
|
||
Printed all double excitations greater than 0.198626
|
||
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= 0.615600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586814 15.968013
|
||
2 0.616404 16.773199
|
||
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= 0.616404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586813 15.967997
|
||
2 0.616403 16.773173
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.280627320550295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4385 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1042 % / 0.4573 %
|
||
|
||
||T1||/||T2|| : 13.3078
|
||
|
||
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 | 7 | | 0.693291 |
|
||
| 7 2 | 1 1 | 4 | | 0.693291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003387 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003387 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003386 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003638 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003386 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003638 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004414 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005509 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004635 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007344 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003835 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005705 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004851 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003835 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004414 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007972 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004635 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003733 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007344 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005509 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003887 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005705 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003331 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004851 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004125 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004734 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004125 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004734 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011400 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003183 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006150 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003104 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006242 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004770 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003097 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003493 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004204 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007915 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004740 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004955 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004635 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004014 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004458 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003292 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003109 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003052 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003907 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003022 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003563 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005385 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003112 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003978 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004501 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003590 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.007041 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003541 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003495 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005539 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010799 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004038 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005184 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003863 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009872 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003117 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003546 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005222 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003183 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006150 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003104 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011400 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003292 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006242 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004770 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003097 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003493 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004204 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004740 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004955 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004635 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004014 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004458 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007915 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004501 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003052 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003907 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003109 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003546 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005539 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010799 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003495 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003863 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009872 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004038 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005184 |
|
||
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003022 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003563 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005385 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003590 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.007041 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003112 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003978 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003541 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003117 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005222 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004597 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006834 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007110 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004627 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006728 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003802 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003944 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005268 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009494 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005098 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008128 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003215 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004984 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003198 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006912 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005319 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006645 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005333 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004659 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011576 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005944 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004978 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009223 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003215 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004984 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003198 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004659 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007972 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007110 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003733 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004627 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011576 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004597 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006834 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005944 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005268 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009494 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006912 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003887 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009223 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003331 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006645 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005333 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004978 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006728 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005319 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003802 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003944 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005098 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199438
|
||
|
||
|
||
Printed all double excitations greater than 0.002997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1325 % / 0.9311 %
|
||
|
||
||T1||/||T2|| : 9.6447
|
||
|
||
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 | 7 | | 0.694436 |
|
||
| 7 2 | 1 1 | 4 | | -0.694436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.040716 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.040716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020626
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.586813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586834 15.968556
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.310196467018116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4385 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1042 % / 0.4573 %
|
||
|
||
||T1||/||T2|| : 13.3078
|
||
|
||
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 | 7 | | 0.693291 |
|
||
| 7 2 | 1 1 | 4 | | 0.693291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003387 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003387 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003386 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003638 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003386 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003638 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004414 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005509 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004635 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007344 |
|
||
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003835 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005705 |
|
||
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004851 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003835 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004414 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007972 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004635 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003733 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007344 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005509 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003887 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005705 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003331 |
|
||
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004851 |
|
||
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004125 |
|
||
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004734 |
|
||
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004125 |
|
||
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004734 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011400 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003183 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006150 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003104 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006242 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004770 |
|
||
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003097 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003493 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004204 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007915 |
|
||
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004740 |
|
||
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004955 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004635 |
|
||
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004014 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004458 |
|
||
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003292 |
|
||
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003109 |
|
||
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003052 |
|
||
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003907 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003022 |
|
||
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003563 |
|
||
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005385 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003112 |
|
||
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003978 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004501 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003590 |
|
||
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.007041 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003541 |
|
||
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003495 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005539 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010799 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004038 |
|
||
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005184 |
|
||
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003863 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009872 |
|
||
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003117 |
|
||
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003546 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005222 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003183 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006150 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003104 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011400 |
|
||
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003292 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006242 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004770 |
|
||
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003097 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003493 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004204 |
|
||
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004740 |
|
||
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004955 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004635 |
|
||
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004014 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004458 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007915 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004501 |
|
||
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003052 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003907 |
|
||
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003109 |
|
||
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003546 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005539 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010799 |
|
||
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003495 |
|
||
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003863 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009872 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004038 |
|
||
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005184 |
|
||
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003022 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003563 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005385 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003590 |
|
||
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.007041 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003112 |
|
||
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003978 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003541 |
|
||
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003117 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005222 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004597 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006834 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007110 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004627 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006728 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003802 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003944 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005268 |
|
||
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009494 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005098 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008128 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003215 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004984 |
|
||
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003198 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006912 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005319 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006645 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005333 |
|
||
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004659 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011576 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005944 |
|
||
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004978 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009223 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003215 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004984 |
|
||
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003198 |
|
||
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004659 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007972 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007110 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003733 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004627 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011576 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004597 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006834 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005944 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005268 |
|
||
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009494 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006912 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003887 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009223 |
|
||
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003331 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006645 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005333 |
|
||
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004978 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006728 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005319 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003802 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003944 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005098 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199438
|
||
|
||
|
||
Printed all double excitations greater than 0.002997
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.6210731266
|
||
Total MP2 energy: -108.8774637632
|
||
Total CC2 energy: -108.8788107495
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9351996 | 25.44808 | 205252.583 | 96.90 |
|
||
| ^1Ag | 2 | 0.9824546 | 26.73395 | 215623.864 | 95.72 |
|
||
| ^1Ag | 3 | 1.0992606 | 29.91240 | 241259.805 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8441318 | 22.97000 | 185265.523 | 99.50 |
|
||
| ^3Ag | 2 | 0.9595614 | 26.11099 | 210599.386 | 98.73 |
|
||
| ^3Ag | 3 | 1.0139391 | 27.59069 | 222533.900 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6162760 | 16.76972 | 135256.947 | 96.14 |
|
||
| ^1B3u | 2 | 0.9691630 | 26.37227 | 212706.684 | 96.85 |
|
||
| ^1B3u | 3 | 1.1171852 | 30.40016 | 245193.807 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5082925 | 13.83134 | 111557.317 | 99.16 |
|
||
| ^3B3u | 2 | 0.9415961 | 25.62213 | 206656.451 | 99.08 |
|
||
| ^3B3u | 3 | 1.0864242 | 29.56311 | 238442.549 | 99.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6162760 | 16.76972 | 135256.947 | 96.14 |
|
||
| ^1B2u | 2 | 0.9691630 | 26.37227 | 212706.684 | 96.85 |
|
||
| ^1B2u | 3 | 1.1171852 | 30.40016 | 245193.807 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5082925 | 13.83134 | 111557.317 | 99.16 |
|
||
| ^3B2u | 2 | 0.9415961 | 25.62213 | 206656.451 | 99.08 |
|
||
| ^3B2u | 3 | 1.0864242 | 29.56311 | 238442.549 | 99.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1003479 | 29.94199 | 241498.453 | 98.01 |
|
||
| ^1B1g | 2 | 1.1036228 | 30.03110 | 242217.206 | 98.15 |
|
||
| ^1B1g | 3 | 1.7897188 | 48.70073 | 392797.874 | 88.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0759767 | 29.27881 | 236149.579 | 99.49 |
|
||
| ^3B1g | 2 | 1.1044869 | 30.05462 | 242406.844 | 99.42 |
|
||
| ^3B1g | 3 | 1.7825615 | 48.50597 | 391227.028 | 99.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6436053 | 17.51339 | 141255.041 | 98.23 |
|
||
| ^1B1u | 2 | 0.8168300 | 22.22708 | 179273.469 | 97.73 |
|
||
| ^1B1u | 3 | 0.8801678 | 23.95058 | 193174.505 | 96.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5485524 | 14.92687 | 120393.339 | 99.61 |
|
||
| ^3B1u | 2 | 0.5917023 | 16.10104 | 129863.642 | 99.59 |
|
||
| ^3B1u | 3 | 0.8155573 | 22.19244 | 178994.146 | 99.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5219136 | 14.20199 | 114546.784 | 96.72 |
|
||
| ^1B2g | 2 | 1.0134112 | 27.57632 | 222418.047 | 96.67 |
|
||
| ^1B2g | 3 | 1.0393984 | 28.28347 | 228121.575 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4590468 | 12.49130 | 100749.132 | 99.21 |
|
||
| ^3B2g | 2 | 0.9918987 | 26.99094 | 217696.608 | 99.11 |
|
||
| ^3B2g | 3 | 1.0268902 | 27.94310 | 225376.348 | 99.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5219136 | 14.20199 | 114546.784 | 96.72 |
|
||
| ^1B3g | 2 | 1.0134112 | 27.57632 | 222418.047 | 96.67 |
|
||
| ^1B3g | 3 | 1.0393984 | 28.28347 | 228121.575 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4590468 | 12.49130 | 100749.132 | 99.21 |
|
||
| ^3B3g | 2 | 0.9918987 | 26.99094 | 217696.608 | 99.11 |
|
||
| ^3B3g | 3 | 1.0268902 | 27.94310 | 225376.348 | 99.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6302863 | 17.15096 | 138331.855 | 98.58 |
|
||
| ^1Au | 2 | 0.6436054 | 17.51339 | 141255.062 | 98.23 |
|
||
| ^1Au | 3 | 1.4101563 | 38.37231 | 309493.534 | 96.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5917036 | 16.10107 | 129863.924 | 99.59 |
|
||
| ^3Au | 2 | 0.6280837 | 17.09103 | 137848.439 | 99.45 |
|
||
| ^3Au | 3 | 1.3866813 | 37.73352 | 304341.367 | 98.96 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.9436111599
|
||
2 ^1Ag -107.8963561280
|
||
3 ^1Ag -107.7795501844
|
||
1 ^3Ag -108.0346789076
|
||
2 ^3Ag -107.9192493328
|
||
3 ^3Ag -107.8648716844
|
||
1 ^1B3u -108.2625347481
|
||
2 ^1B3u -107.9096477793
|
||
3 ^1B3u -107.7616255520
|
||
1 ^3B3u -108.3705182065
|
||
2 ^3B3u -107.9372146665
|
||
3 ^3B3u -107.7923865460
|
||
1 ^1B2u -108.2625347481
|
||
2 ^1B2u -107.9096477793
|
||
3 ^1B2u -107.7616255520
|
||
1 ^3B2u -108.3705182065
|
||
2 ^3B2u -107.9372146665
|
||
3 ^3B2u -107.7923865460
|
||
1 ^1B1g -107.7784628239
|
||
2 ^1B1g -107.7751879470
|
||
3 ^1B1g -107.0890919326
|
||
1 ^3B1g -107.8028340860
|
||
2 ^3B1g -107.7743238901
|
||
3 ^3B1g -107.0962492336
|
||
1 ^1B1u -108.2352054203
|
||
2 ^1B1u -108.0619807160
|
||
3 ^1B1u -107.9986429322
|
||
1 ^3B1u -108.3302583306
|
||
2 ^3B1u -108.2871084523
|
||
3 ^3B1u -108.0632534032
|
||
1 ^1B2g -108.3568971961
|
||
2 ^1B2g -107.8653995501
|
||
3 ^1B2g -107.8394123643
|
||
1 ^3B2g -108.4197639212
|
||
2 ^3B2g -107.8869120099
|
||
3 ^3B2g -107.8519205403
|
||
1 ^1B3g -108.3568971961
|
||
2 ^1B3g -107.8653995501
|
||
3 ^1B3g -107.8394123643
|
||
1 ^3B3g -108.4197639212
|
||
2 ^3B3g -107.8869120099
|
||
3 ^3B3g -107.8519205403
|
||
1 ^1Au -108.2485244377
|
||
2 ^1Au -108.2352053230
|
||
3 ^1Au -107.4686544374
|
||
1 ^3Au -108.2871071689
|
||
2 ^3Au -108.2507270393
|
||
3 ^3Au -107.4921294366
|
||
|
||
|
||
Total SCF energy: -108.6210731266
|
||
Total RSTAR energy: -108.8788107495
|
||
Total CCSD energy: -108.8904055691
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9276646 | 25.24304 | 203598.852 | 94.67 |
|
||
| ^1Ag | 2 | 0.9810369 | 26.69537 | 215312.705 | 93.95 |
|
||
| ^1Ag | 3 | 1.0795015 | 29.37473 | 236923.194 | 52.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8407024 | 22.87668 | 184512.846 | 99.20 |
|
||
| ^3Ag | 2 | 0.9575410 | 26.05602 | 210155.962 | 98.56 |
|
||
| ^3Ag | 3 | 1.0146214 | 27.60925 | 222683.662 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6065810 | 16.50591 | 133129.148 | 93.14 |
|
||
| ^1B3u | 2 | 0.9620915 | 26.17984 | 211154.667 | 95.02 |
|
||
| ^1B3u | 3 | 1.1079959 | 30.15010 | 243176.993 | 96.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5047166 | 13.73404 | 110772.482 | 98.83 |
|
||
| ^3B3u | 2 | 0.9349601 | 25.44156 | 205200.032 | 98.68 |
|
||
| ^3B3u | 3 | 1.0781962 | 29.33921 | 236636.710 | 99.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6065810 | 16.50591 | 133129.148 | 93.14 |
|
||
| ^1B2u | 2 | 0.9620915 | 26.17984 | 211154.667 | 95.02 |
|
||
| ^1B2u | 3 | 1.1079959 | 30.15010 | 243176.993 | 96.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5047166 | 13.73404 | 110772.482 | 98.83 |
|
||
| ^3B2u | 2 | 0.9349601 | 25.44156 | 205200.032 | 98.68 |
|
||
| ^3B2u | 3 | 1.0781962 | 29.33921 | 236636.710 | 99.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0539670 | 28.67990 | 231319.025 | 0.48 |
|
||
| ^1B1g | 2 | 1.0863905 | 29.56219 | 238435.144 | 95.95 |
|
||
| ^1B1g | 3 | 1.0895445 | 29.64801 | 239127.382 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0250616 | 27.89335 | 224975.015 | 0.03 |
|
||
| ^3B1g | 2 | 1.0640114 | 28.95322 | 233523.516 | 99.01 |
|
||
| ^3B1g | 3 | 1.0898843 | 29.65726 | 239201.958 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6368498 | 17.32956 | 139772.370 | 96.90 |
|
||
| ^1B1u | 2 | 0.8144197 | 22.16149 | 178744.467 | 96.58 |
|
||
| ^1B1u | 3 | 0.8786385 | 23.90897 | 192838.866 | 95.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5422736 | 14.75602 | 119015.305 | 99.50 |
|
||
| ^3B1u | 2 | 0.5879527 | 15.99901 | 129040.699 | 99.48 |
|
||
| ^3B1u | 3 | 0.8122202 | 22.10164 | 178261.720 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5181354 | 14.09918 | 113717.584 | 95.08 |
|
||
| ^1B2g | 2 | 1.0074631 | 27.41447 | 221112.601 | 94.56 |
|
||
| ^1B2g | 3 | 1.0290734 | 28.00251 | 225855.495 | 95.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4568589 | 12.43176 | 100268.942 | 98.98 |
|
||
| ^3B2g | 2 | 0.9857576 | 26.82383 | 216348.782 | 98.68 |
|
||
| ^3B2g | 3 | 1.0162810 | 27.65441 | 223047.888 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5181354 | 14.09918 | 113717.584 | 95.08 |
|
||
| ^1B3g | 2 | 1.0074631 | 27.41447 | 221112.601 | 94.56 |
|
||
| ^1B3g | 3 | 1.0290734 | 28.00251 | 225855.495 | 95.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4568589 | 12.43176 | 100268.942 | 98.98 |
|
||
| ^3B3g | 2 | 0.9857576 | 26.82383 | 216348.782 | 98.68 |
|
||
| ^3B3g | 3 | 1.0162810 | 27.65441 | 223047.888 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6276244 | 17.07853 | 137747.633 | 98.05 |
|
||
| ^1Au | 2 | 0.6368496 | 17.32956 | 139772.337 | 96.90 |
|
||
| ^1Au | 3 | 1.2396311 | 33.73208 | 272067.568 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5879527 | 15.99901 | 129040.706 | 99.48 |
|
||
| ^3Au | 2 | 0.6199274 | 16.86908 | 136058.344 | 99.08 |
|
||
| ^3Au | 3 | 1.0617389 | 28.89139 | 233024.756 | 1.76 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.9627409359
|
||
2 ^1Ag -107.9093686915
|
||
3 ^1Ag -107.8109040562
|
||
1 ^3Ag -108.0497031745
|
||
2 ^3Ag -107.9328645405
|
||
3 ^3Ag -107.8757841390
|
||
1 ^1B3u -108.2838245347
|
||
2 ^1B3u -107.9283141078
|
||
3 ^1B3u -107.7824096515
|
||
1 ^3B3u -108.3856890005
|
||
2 ^3B3u -107.9554454206
|
||
3 ^3B3u -107.8122093755
|
||
1 ^1B2u -108.2838245347
|
||
2 ^1B2u -107.9283141078
|
||
3 ^1B2u -107.7824096515
|
||
1 ^3B2u -108.3856890005
|
||
2 ^3B2u -107.9554454206
|
||
3 ^3B2u -107.8122093755
|
||
1 ^1B1g -107.8364385300
|
||
2 ^1B1g -107.8040151086
|
||
3 ^1B1g -107.8008610399
|
||
1 ^3B1g -107.8653439658
|
||
2 ^3B1g -107.8263941325
|
||
3 ^3B1g -107.8005212433
|
||
1 ^1B1u -108.2535557868
|
||
2 ^1B1u -108.0759858459
|
||
3 ^1B1u -108.0117670371
|
||
1 ^3B1u -108.3481319351
|
||
2 ^3B1u -108.3024528781
|
||
3 ^3B1u -108.0781854016
|
||
1 ^1B2g -108.3722701283
|
||
2 ^1B2g -107.8829424193
|
||
3 ^1B2g -107.8613322036
|
||
1 ^3B2g -108.4335466514
|
||
2 ^3B2g -107.9046479771
|
||
3 ^3B2g -107.8741246032
|
||
1 ^1B3g -108.3722701283
|
||
2 ^1B3g -107.8829424193
|
||
3 ^1B3g -107.8613322036
|
||
1 ^3B3g -108.4335466514
|
||
2 ^3B3g -107.9046479771
|
||
3 ^3B3g -107.8741246032
|
||
1 ^1Au -108.2627811649
|
||
2 ^1Au -108.2535559361
|
||
3 ^1Au -107.6507745054
|
||
1 ^3Au -108.3024528459
|
||
2 ^3Au -108.2704781337
|
||
3 ^3Au -107.8286666467
|
||
|
||
|
||
Total SCF energy: -108.6210731266
|
||
Total RSTAR energy: -108.8904055691
|
||
Total CC3 energy: -108.8970301196
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9262497 | 25.20454 | 203288.313 | 92.69 |
|
||
| ^1Ag | 2 | 0.9790882 | 26.64234 | 214885.010 | 88.51 |
|
||
| ^1Ag | 3 | 1.0120017 | 27.53797 | 222108.702 | 20.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8402186 | 22.86351 | 184406.675 | 99.08 |
|
||
| ^3Ag | 2 | 0.9581577 | 26.07280 | 210291.298 | 98.26 |
|
||
| ^3Ag | 3 | 1.0131858 | 27.57019 | 222368.572 | 97.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6054687 | 16.47564 | 132885.020 | 91.64 |
|
||
| ^1B3u | 2 | 0.9613436 | 26.15949 | 210990.531 | 93.79 |
|
||
| ^1B3u | 3 | 1.1028491 | 30.01005 | 242047.393 | 94.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5050705 | 13.74367 | 110850.160 | 98.64 |
|
||
| ^3B3u | 2 | 0.9347470 | 25.43576 | 205153.251 | 98.38 |
|
||
| ^3B3u | 3 | 1.0643801 | 28.96326 | 233604.434 | 6.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6054687 | 16.47564 | 132885.020 | 91.64 |
|
||
| ^1B2u | 2 | 0.9613436 | 26.15949 | 210990.531 | 93.79 |
|
||
| ^1B2u | 3 | 1.1028491 | 30.01005 | 242047.393 | 94.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5050705 | 13.74367 | 110850.160 | 98.64 |
|
||
| ^3B2u | 2 | 0.9347470 | 25.43576 | 205153.251 | 98.38 |
|
||
| ^3B2u | 3 | 1.0643801 | 28.96326 | 233604.434 | 6.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9760120 | 26.55864 | 214209.866 | 0.35 |
|
||
| ^1B1g | 2 | 1.0831111 | 29.47295 | 237715.409 | 95.39 |
|
||
| ^1B1g | 3 | 1.0861530 | 29.55573 | 238383.035 | 95.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9456320 | 25.73196 | 207542.229 | 0.01 |
|
||
| ^3B1g | 2 | 1.0609309 | 28.86940 | 232847.423 | 98.83 |
|
||
| ^3B1g | 3 | 1.0864947 | 29.56503 | 238458.024 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6335004 | 17.23842 | 139037.265 | 96.44 |
|
||
| ^1B1u | 2 | 0.8062152 | 21.93823 | 176943.784 | 95.99 |
|
||
| ^1B1u | 3 | 0.8763885 | 23.84775 | 192345.050 | 94.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5419389 | 14.74691 | 118941.828 | 99.47 |
|
||
| ^3B1u | 2 | 0.5868447 | 15.96886 | 128797.526 | 99.44 |
|
||
| ^3B1u | 3 | 0.8111394 | 22.07222 | 178024.511 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5180682 | 14.09735 | 113702.817 | 94.26 |
|
||
| ^1B2g | 2 | 1.0073010 | 27.41005 | 221077.004 | 93.23 |
|
||
| ^1B2g | 3 | 1.0247311 | 27.88435 | 224902.482 | 93.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4566505 | 12.42609 | 100223.203 | 98.84 |
|
||
| ^3B2g | 2 | 0.9852973 | 26.81130 | 216247.752 | 98.42 |
|
||
| ^3B2g | 3 | 1.0127638 | 27.55871 | 222275.965 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5180682 | 14.09735 | 113702.817 | 94.26 |
|
||
| ^1B3g | 2 | 1.0073010 | 27.41005 | 221077.004 | 93.23 |
|
||
| ^1B3g | 3 | 1.0247311 | 27.88435 | 224902.482 | 93.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4566505 | 12.42609 | 100223.203 | 98.84 |
|
||
| ^3B3g | 2 | 0.9852973 | 26.81130 | 216247.752 | 98.42 |
|
||
| ^3B3g | 3 | 1.0127638 | 27.55871 | 222275.965 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6255295 | 17.02152 | 137287.866 | 97.94 |
|
||
| ^1Au | 2 | 0.6335005 | 17.23843 | 139037.297 | 96.44 |
|
||
| ^1Au | 3 | 1.1495028 | 31.27956 | 252286.704 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5868337 | 15.96856 | 128795.098 | 99.44 |
|
||
| ^3Au | 2 | 0.6164028 | 16.77317 | 135284.776 | 98.94 |
|
||
| ^3Au | 3 | 0.9878369 | 26.88041 | 216805.133 | 1.37 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.9707804056
|
||
2 ^1Ag -107.9179419628
|
||
3 ^1Ag -107.8850284008
|
||
1 ^3Ag -108.0568114762
|
||
2 ^3Ag -107.9388724546
|
||
3 ^3Ag -107.8838443479
|
||
1 ^1B3u -108.2915614132
|
||
2 ^1B3u -107.9356865154
|
||
3 ^1B3u -107.7941810419
|
||
1 ^3B3u -108.3919596227
|
||
2 ^3B3u -107.9622831193
|
||
3 ^3B3u -107.8326499925
|
||
1 ^1B2u -108.2915614132
|
||
2 ^1B2u -107.9356865154
|
||
3 ^1B2u -107.7941810419
|
||
1 ^3B2u -108.3919596227
|
||
2 ^3B2u -107.9622831193
|
||
3 ^3B2u -107.8326499925
|
||
1 ^1B1g -107.9210181457
|
||
2 ^1B1g -107.8139190100
|
||
3 ^1B1g -107.8108770837
|
||
1 ^3B1g -107.9513981375
|
||
2 ^3B1g -107.8360991879
|
||
3 ^3B1g -107.8105354088
|
||
1 ^1B1u -108.2635297200
|
||
2 ^1B1u -108.0908149110
|
||
3 ^1B1u -108.0206415778
|
||
1 ^3B1u -108.3550912685
|
||
2 ^3B1u -108.3101854060
|
||
3 ^3B1u -108.0858907559
|
||
1 ^1B2g -108.3789619608
|
||
2 ^1B2g -107.8897291615
|
||
3 ^1B2g -107.8722990029
|
||
1 ^3B2g -108.4403796034
|
||
2 ^3B2g -107.9117328535
|
||
3 ^3B2g -107.8842662944
|
||
1 ^1B3g -108.3789619608
|
||
2 ^1B3g -107.8897291615
|
||
3 ^1B3g -107.8722990029
|
||
1 ^3B3g -108.4403796034
|
||
2 ^3B3g -107.9117328535
|
||
3 ^3B3g -107.8842662944
|
||
1 ^1Au -108.2715005699
|
||
2 ^1Au -108.2635295765
|
||
3 ^1Au -107.7475273045
|
||
1 ^3Au -108.3101964670
|
||
2 ^3Au -108.2806273206
|
||
3 ^3Au -107.9091932409
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1372.911 271.806
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:30:26 2019
|
||
Host name : nazare024.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 22 minutes 53 seconds
|
||
Total wall time used in DALTON: 4 minutes 32 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:30:26 2019
|
||
Host name : nazare024.cluster
|