18470 lines
840 KiB
Plaintext
18470 lines
840 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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|
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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
|
||
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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|
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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,
|
||
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) : Sat Jan 25 09:22:22 2020
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Host name : nazare021.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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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
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
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
|
||
| 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
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
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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|
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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-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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||
N 0.0000000 0.0000000000 0.000
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||
N 0.00000000 0.0000000000 2.500
|
||
|
||
|
||
*******************************************************************
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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
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"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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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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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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|
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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 1.25000000 Isotope 1
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||
|
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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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||
|
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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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||
|
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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
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* 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
|
||
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
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.322943 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.322943
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 12.253938 0.000000 1.000000 0.000000
|
||
IC 12.253938 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 41242.17 MHz ( 1.375691 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 19.600000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.25 seconds
|
||
Total CPU time used in HERMIT: 2.43 seconds
|
||
Total wall time used in HERMIT: 0.61 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
|
||
-15.678883 -1.278400 -0.515244
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.611212
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.611212
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.679149 -0.838869 -0.287055
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.406188
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.406188
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:22:22 2020
|
||
Host name : nazare021.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 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.24 seconds
|
||
WALL time used in FORMSUP is 0.20 seconds
|
||
@ 1 -108.652156841 2.29D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.013331
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.849103204 4.10D-01 -1.97D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007484
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.856637490 8.75D-02 -7.53D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010385
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.857305933 1.89D-02 -6.68D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009741
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.857342100 3.58D-03 -3.62D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009902
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.857343632 4.45D-04 -1.53D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009875
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.857343651 3.60D-05 -1.90D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009878
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.857343651 5.61D-06 -1.26D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009878
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.857343651 7.93D-07 -3.78D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.857343650790 7.93D-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 -15.75161117 -1.32240363 -0.60867446 0.27206398 0.40208691
|
||
0.76859451 1.11688124 1.25861893 1.64253395 2.47147905
|
||
2.87375902 2.93898836 3.01446968 3.29192404 4.24391274
|
||
6.58761890 6.68602484 7.05614185 7.15085274 8.77237408
|
||
8.78855088 8.90410399 9.19780237
|
||
|
||
2 B3u -0.53425622 0.36881370 0.96269644 1.36310251 2.49466163
|
||
2.54876137 3.14787821 3.43334216 6.76415103 6.99842513
|
||
8.65118397 8.71354821 9.18213105 9.63383229 10.97658637
|
||
25.91081101
|
||
|
||
3 B2u -0.53425622 0.36881370 0.96269644 1.36310251 2.49466163
|
||
2.54876137 3.14787821 3.43334216 6.76415103 6.99842513
|
||
8.65118397 8.71354821 9.18213105 9.63383229 10.97658637
|
||
25.91081101
|
||
|
||
4 B1g 0.76859451 2.47147905 2.93898836 6.68602484 7.05614185
|
||
8.78855088 8.90410399 10.50390320
|
||
|
||
5 B1u -15.75032837 -0.84699068 0.27389563 0.51569707 0.63804156
|
||
1.08299382 1.22046631 1.45729360 2.74706070 3.05453261
|
||
3.08525995 3.15504892 3.41839493 4.80428575 5.25625984
|
||
6.81970397 7.19913873 7.76208301 8.47041532 8.98495856
|
||
9.10644216 9.53936485
|
||
|
||
6 B2g 0.05868034 0.48086464 1.35132669 1.61557176 2.84403302
|
||
3.09066649 3.35302880 4.41081001 7.62755446 8.25745835
|
||
8.68145196 8.85008664 9.38329814 10.99257914 15.33711941
|
||
26.18858414
|
||
|
||
7 B3g 0.05868034 0.48086464 1.35132669 1.61557176 2.84403302
|
||
3.09066649 3.35302880 4.41081001 7.62755446 8.25745835
|
||
8.68145196 8.85008664 9.38329814 10.99257914 15.33711941
|
||
26.18858414
|
||
|
||
8 Au 1.08299382 3.08525995 3.41839493 7.19913873 8.47041532
|
||
9.10644216 9.53936485 11.31442794
|
||
|
||
E(LUMO) : 0.05868034 au (symmetry 7)
|
||
- E(HOMO) : -0.53425622 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.59293657 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.559 0.282
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.857343650790
|
||
@ Nuclear repulsion: 19.600000000000
|
||
@ Electronic energy: -128.457343650790
|
||
|
||
@ Final gradient norm: 0.000000792874
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:22:23 2020
|
||
Host name : nazare021.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 25Jan20 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 0.7089 -0.0083 0.0033 0.0902 0.0090 -0.0000 0.2075
|
||
2 N :s 0.0064 0.6345 0.2349 0.0901 0.0234 -0.0000 1.2296
|
||
3 N :s 0.0011 0.0079 -0.0200 -0.7884 -0.1544 0.0000 -1.9058
|
||
4 N :s -0.0056 -0.0406 0.0323 -0.2218 -0.1083 -0.0000 1.4307
|
||
5 N :s -0.0030 -0.0918 0.1699 3.1999 0.2863 -0.0000 3.6787
|
||
6 N :pz -0.0096 -0.2337 0.6822 -0.1317 0.1902 0.0000 -0.0110
|
||
7 N :pz 0.0054 0.0013 -0.0085 0.1250 -0.7599 0.0000 -0.4337
|
||
8 N :pz 0.0052 0.0397 -0.0358 -0.5774 3.4247 -0.0000 1.9718
|
||
9 N :pz 0.0023 0.0435 -0.0520 0.1369 -1.6912 0.0000 -0.8091
|
||
10 N :dxx -0.0006 0.0005 0.0013 -0.0306 -0.0048 0.0790 -0.0790
|
||
11 N :dyy -0.0006 0.0005 0.0013 -0.0306 -0.0048 -0.0790 -0.0790
|
||
12 N :dzz -0.0009 0.0037 -0.0022 -0.0287 -0.0025 0.0000 -0.0322
|
||
13 N :dxx 0.0012 -0.0060 0.0012 -0.0478 0.0111 -0.3512 -0.0793
|
||
14 N :dyy 0.0012 -0.0060 0.0012 -0.0478 0.0111 0.3512 -0.0793
|
||
15 N :dzz 0.0029 0.0087 -0.0160 -0.0745 -0.0729 -0.0000 -0.2892
|
||
16 N :dxx 0.0003 -0.0007 -0.0094 -0.5851 -0.1428 0.3433 -1.3335
|
||
17 N :dyy 0.0003 -0.0007 -0.0094 -0.5851 -0.1428 -0.3433 -1.3335
|
||
18 N :dzz 0.0004 0.0108 -0.0209 -0.5953 -0.0564 0.0000 -0.8876
|
||
19 N :fxxz -0.0002 -0.0001 0.0001 0.0044 -0.0214 -0.0014 -0.0092
|
||
20 N :fyyz -0.0002 -0.0001 0.0001 0.0044 -0.0214 0.0014 -0.0092
|
||
21 N :fzzz -0.0003 -0.0013 0.0010 0.0039 -0.0181 0.0000 -0.0076
|
||
22 N :fxxz -0.0001 -0.0002 -0.0013 0.0553 -0.3642 0.0001 -0.2027
|
||
23 N :fyyz -0.0001 -0.0002 -0.0013 0.0553 -0.3642 -0.0001 -0.2027
|
||
24 N :fzzz -0.0003 -0.0038 0.0016 0.0631 -0.3756 0.0000 -0.2232
|
||
25 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0021 0.0333 -0.0252
|
||
26 N :g500 -0.0003 0.0009 -0.0001 -0.0185 -0.0041 0.0000 -0.0504
|
||
27 N :g500 -0.0005 0.0005 0.0003 -0.0176 -0.0059 0.0333 -0.0414
|
||
28 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0021 -0.0333 -0.0252
|
||
29 N :g500 -0.0005 0.0005 0.0003 -0.0176 -0.0059 -0.0333 -0.0414
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.1096 0.0621 0.0000 0.2613 -0.0000 0.3224
|
||
2 N :s -0.6787 0.3105 0.0000 0.7323 -0.0000 0.6574
|
||
3 N :s 0.8018 -0.6229 -0.0000 -3.5691 0.0000 -3.8679
|
||
4 N :s -1.5440 2.4180 -0.0000 5.0264 0.0000 6.6874
|
||
5 N :s -0.8904 -0.3171 -0.0000 2.5108 0.0000 1.7947
|
||
6 N :pz -0.4690 -0.4451 -0.0000 -0.1907 0.0000 -0.0426
|
||
7 N :pz -1.3810 -2.3102 -0.0000 -0.5729 0.0000 0.5117
|
||
8 N :pz 6.2630 8.9403 0.0000 3.0828 -0.0000 -2.6967
|
||
9 N :pz -1.3240 -0.2077 -0.0000 -0.6711 0.0000 0.5536
|
||
10 N :dxx 0.0085 0.0164 -0.0687 -0.1387 0.1780 -0.1022
|
||
11 N :dyy 0.0085 0.0164 0.0687 -0.1387 -0.1780 -0.1022
|
||
12 N :dzz 0.0750 -0.0992 -0.0000 -0.0298 0.0000 -0.1834
|
||
13 N :dxx 0.1516 -0.2216 0.4408 0.0926 -1.2322 -0.5486
|
||
14 N :dyy 0.1516 -0.2216 -0.4408 0.0926 1.2322 -0.5486
|
||
15 N :dzz -0.1637 0.3089 0.0000 -1.0931 -0.0000 0.2779
|
||
16 N :dxx 0.1794 0.1431 -0.1461 -1.2676 0.2555 -0.7903
|
||
17 N :dyy 0.1794 0.1431 0.1461 -1.2676 -0.2555 -0.7903
|
||
18 N :dzz 0.9774 -0.9788 0.0000 -0.5955 0.0000 -1.4475
|
||
19 N :fxxz -0.0384 -0.0516 0.0289 -0.0196 0.0125 0.0268
|
||
20 N :fyyz -0.0384 -0.0516 -0.0289 -0.0196 -0.0125 0.0268
|
||
21 N :fzzz -0.0280 -0.0609 -0.0000 0.0023 0.0000 0.0087
|
||
22 N :fxxz -0.6399 -1.0683 -0.3017 -0.3657 -0.1113 0.3132
|
||
23 N :fyyz -0.6399 -1.0683 0.3017 -0.3657 0.1113 0.3132
|
||
24 N :fzzz -0.7025 -1.0627 -0.0000 -0.3936 0.0000 0.4202
|
||
25 N :g500 0.0019 0.0086 -0.0322 -0.0518 0.0859 -0.0278
|
||
26 N :g500 0.0037 0.0171 -0.0000 -0.1036 0.0000 -0.0556
|
||
27 N :g500 0.0168 -0.0314 -0.0352 -0.0695 0.0781 -0.0867
|
||
28 N :g500 0.0019 0.0086 0.0322 -0.0518 -0.0859 -0.0278
|
||
29 N :g500 0.0168 -0.0314 0.0352 -0.0695 -0.0781 -0.0867
|
||
30 N :g500 0.0271 -0.0342 -0.0000 0.0068 0.0000 -0.0688
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6203 -0.3160 -0.1418 -0.7781 0.0000 0.2778 -0.7214
|
||
2 N :px -0.0053 0.7968 0.2848 -2.3048 -0.0000 -0.0371 2.0858
|
||
3 N :px -0.0235 -3.4638 -1.2757 9.4195 -0.0000 0.2814 -9.1510
|
||
4 N :px 0.0097 1.1608 0.2172 -0.7951 -0.0000 -0.1220 0.8125
|
||
5 N :dxz -0.0051 0.0165 -0.1456 -0.0131 0.0000 -0.2604 -0.0417
|
||
6 N :dxz -0.0122 -0.0534 0.6118 0.0754 0.0000 1.8203 0.3606
|
||
7 N :dxz -0.0304 0.0387 -0.7275 0.0482 -0.0000 -0.5132 -0.1099
|
||
8 N :fxxx 0.0004 0.0218 0.0059 -0.0568 0.0155 -0.0103 0.0766
|
||
9 N :fxyy 0.0004 0.0218 0.0059 -0.0568 -0.0466 -0.0103 0.0766
|
||
10 N :fxzz 0.0016 0.0191 0.0093 -0.0529 0.0000 0.0052 0.0793
|
||
11 N :fxxx 0.0014 0.3752 0.1291 -1.0620 -0.1435 -0.0227 1.3404
|
||
12 N :fxyy 0.0014 0.3752 0.1291 -1.0620 0.4304 -0.0227 1.3404
|
||
13 N :fxzz 0.0067 0.3723 0.1157 -1.0739 -0.0000 -0.2693 1.2534
|
||
14 N :g500 -0.0004 0.0061 -0.0572 -0.0070 0.0020 -0.1207 -0.0222
|
||
15 N :g500 -0.0004 0.0061 -0.0572 -0.0070 -0.0060 -0.1207 -0.0222
|
||
16 N :g500 -0.0013 0.0070 -0.0592 -0.0065 -0.0000 -0.1309 -0.0190
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.0502 0.0000 -0.7074 -4.0112
|
||
2 N :px 0.2540 -0.0000 0.0519 0.5424
|
||
3 N :px -0.7277 -0.0000 1.2174 5.2215
|
||
4 N :px -0.0184 -0.0000 0.1033 0.8089
|
||
5 N :dxz 0.1912 0.0000 -0.4640 0.3659
|
||
6 N :dxz -1.4519 -0.0000 2.2724 -1.3966
|
||
7 N :dxz 0.5209 0.0000 -0.2567 0.1140
|
||
8 N :fxxx -0.0043 -0.0008 -0.0418 0.1632
|
||
9 N :fxyy -0.0043 0.0025 -0.0418 0.1632
|
||
10 N :fxzz 0.0491 0.0000 0.2051 0.0003
|
||
11 N :fxxx 0.2386 -0.0118 -0.1128 -0.5299
|
||
12 N :fxyy 0.2386 0.0355 -0.1128 -0.5299
|
||
13 N :fxzz -0.3202 -0.0000 -0.1927 -0.4457
|
||
14 N :g500 0.0900 -0.1385 -0.0979 0.1389
|
||
15 N :g500 0.0900 0.4154 -0.0979 0.1389
|
||
16 N :g500 0.0653 0.0000 -0.3926 0.1453
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6203 -0.3160 -0.1418 -0.7781 0.0000 0.2778 -0.7214
|
||
2 N :py -0.0053 0.7968 0.2848 -2.3048 -0.0000 -0.0371 2.0858
|
||
3 N :py -0.0235 -3.4638 -1.2757 9.4195 -0.0000 0.2814 -9.1510
|
||
4 N :py 0.0097 1.1608 0.2172 -0.7951 -0.0000 -0.1220 0.8125
|
||
5 N :dyz -0.0051 0.0165 -0.1456 -0.0131 -0.0000 -0.2604 -0.0417
|
||
6 N :dyz -0.0122 -0.0534 0.6118 0.0754 0.0000 1.8203 0.3606
|
||
7 N :dyz -0.0304 0.0387 -0.7275 0.0482 -0.0000 -0.5132 -0.1099
|
||
8 N :fxxy 0.0004 0.0218 0.0059 -0.0568 -0.0466 -0.0103 0.0766
|
||
9 N :fyyy 0.0004 0.0218 0.0059 -0.0568 0.0155 -0.0103 0.0766
|
||
10 N :fyzz 0.0016 0.0191 0.0093 -0.0529 0.0000 0.0052 0.0793
|
||
11 N :fxxy 0.0014 0.3752 0.1291 -1.0620 0.4304 -0.0227 1.3404
|
||
12 N :fyyy 0.0014 0.3752 0.1291 -1.0620 -0.1435 -0.0227 1.3404
|
||
13 N :fyzz 0.0067 0.3723 0.1157 -1.0739 -0.0000 -0.2693 1.2534
|
||
14 N :g500 -0.0004 0.0061 -0.0572 -0.0070 -0.0060 -0.1207 -0.0222
|
||
15 N :g500 -0.0004 0.0061 -0.0572 -0.0070 0.0020 -0.1207 -0.0222
|
||
16 N :g500 -0.0013 0.0070 -0.0592 -0.0065 -0.0000 -0.1309 -0.0190
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.0502 0.0000 -0.7074 -4.0112
|
||
2 N :py 0.2540 -0.0000 0.0519 0.5424
|
||
3 N :py -0.7277 -0.0000 1.2174 5.2215
|
||
4 N :py -0.0184 -0.0000 0.1033 0.8089
|
||
5 N :dyz 0.1912 0.0000 -0.4640 0.3659
|
||
6 N :dyz -1.4519 -0.0000 2.2724 -1.3966
|
||
7 N :dyz 0.5209 0.0000 -0.2567 0.1140
|
||
8 N :fxxy -0.0043 0.0025 -0.0418 0.1632
|
||
9 N :fyyy -0.0043 -0.0008 -0.0418 0.1632
|
||
10 N :fyzz 0.0491 0.0000 0.2051 0.0003
|
||
11 N :fxxy 0.2386 0.0355 -0.1128 -0.5299
|
||
12 N :fyyy 0.2386 -0.0118 -0.1128 -0.5299
|
||
13 N :fyzz -0.3202 -0.0000 -0.1927 -0.4457
|
||
14 N :g500 0.0900 0.4154 -0.0979 0.1389
|
||
15 N :g500 0.0900 -0.1385 -0.0979 0.1389
|
||
16 N :g500 0.0653 0.0000 -0.3926 0.1453
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1579 0.1374 -0.3561 -0.1085 0.0000 1.7557 1.7641
|
||
2 N :dxy -0.7023 -0.8815 2.4645 0.2901 -0.0000 -6.5747 -6.5263
|
||
3 N :dxy 0.6865 0.2922 -0.5110 0.0052 0.0000 0.5208 0.4832
|
||
4 N :fxyz -0.0029 -0.0577 -0.0249 -0.1103 -0.0000 -0.5950 0.5761
|
||
5 N :fxyz 0.0002 0.6033 0.2226 0.1218 0.0000 0.2224 -0.2608
|
||
6 N :g500 0.0666 0.0644 -0.1719 -0.1065 0.2030 0.6695 0.6439
|
||
7 N :g500 0.0666 0.0644 -0.1719 -0.1065 -0.2030 0.6695 0.6439
|
||
8 N :g500 0.0665 0.0705 -0.1563 0.3803 0.0000 0.6547 0.7288
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.2679
|
||
2 N :dxy 13.8142
|
||
3 N :dxy -0.7258
|
||
4 N :fxyz -0.0105
|
||
5 N :fxyz 0.0336
|
||
6 N :g500 -1.5344
|
||
7 N :g500 -1.5344
|
||
8 N :g500 -1.5366
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7089 -0.0026 0.0380 -0.0907 0.0375 -0.0000 0.1605
|
||
2 N :s 0.0058 0.6727 -0.1444 -0.4430 -0.2384 -0.0000 0.8282
|
||
3 N :s 0.0014 0.0096 -0.0354 0.9071 -0.9728 0.0000 -0.6634
|
||
4 N :s -0.0041 0.0209 -0.9755 1.6060 -0.3520 0.0000 -3.1536
|
||
5 N :s -0.0038 0.0029 -3.4371 -10.9340 14.3569 -0.0000 0.0120
|
||
6 N :pz -0.0092 0.2646 0.1092 0.5167 0.5841 -0.0000 0.7221
|
||
7 N :pz 0.0060 -0.0017 -0.0769 0.1170 0.0105 0.0000 -0.4919
|
||
8 N :pz 0.0016 -0.0345 1.0266 -0.4736 -1.0129 -0.0000 4.4502
|
||
9 N :pz 0.0024 -0.0226 2.8192 2.7298 -5.3176 0.0000 1.5721
|
||
10 N :dxx -0.0006 0.0022 -0.0088 0.0282 -0.0273 0.0809 -0.0354
|
||
11 N :dyy -0.0006 0.0022 -0.0088 0.0282 -0.0273 -0.0809 -0.0354
|
||
12 N :dzz -0.0010 0.0017 -0.0278 0.0353 0.0080 0.0000 -0.0976
|
||
13 N :dxx 0.0012 -0.0009 -0.0218 0.0587 -0.0485 -0.3639 -0.0940
|
||
14 N :dyy 0.0012 -0.0009 -0.0218 0.0587 -0.0485 0.3639 -0.0940
|
||
15 N :dzz 0.0033 -0.0075 0.0913 0.0607 -0.1611 -0.0000 0.2108
|
||
16 N :dxx 0.0005 0.0050 -0.0299 0.9111 -1.0017 0.4997 -0.6178
|
||
17 N :dyy 0.0005 0.0050 -0.0299 0.9111 -1.0017 -0.4997 -0.6178
|
||
18 N :dzz 0.0009 0.0027 -0.6542 0.9880 0.0133 0.0000 -2.5124
|
||
22 N :fxxz 0.0001 0.0021 -0.0375 0.0365 0.0305 -0.0048 -0.2160
|
||
23 N :fyyz 0.0001 0.0021 -0.0375 0.0365 0.0305 0.0048 -0.2160
|
||
24 N :fzzz 0.0000 0.0019 0.0412 0.0348 -0.0933 0.0000 0.0016
|
||
25 N :g500 -0.0001 0.0004 0.0004 0.0093 -0.0117 0.0327 -0.0044
|
||
26 N :g500 -0.0002 0.0008 0.0007 0.0187 -0.0235 0.0000 -0.0087
|
||
27 N :g500 -0.0004 0.0010 -0.0106 0.0193 -0.0069 0.0344 -0.0405
|
||
28 N :g500 -0.0001 0.0004 0.0004 0.0093 -0.0117 -0.0327 -0.0044
|
||
29 N :g500 -0.0004 0.0010 -0.0106 0.0193 -0.0069 -0.0344 -0.0405
|
||
30 N :g500 -0.0003 0.0007 -0.0185 0.0118 0.0135 0.0000 -0.0599
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1825 -0.0845 0.0457 0.0000 -0.4007
|
||
2 N :s -1.1679 -0.3553 0.1435 0.0000 -0.9197
|
||
3 N :s 2.8156 -1.9287 -1.6601 -0.0000 6.3393
|
||
4 N :s -2.8502 9.9002 -0.8837 -0.0000 -9.6321
|
||
5 N :s -17.4054 8.0924 4.8211 0.0000 -10.7400
|
||
6 N :pz 0.2851 0.7309 -0.0830 -0.0000 0.1229
|
||
7 N :pz -0.1678 2.8913 -4.2496 -0.0000 -0.5625
|
||
8 N :pz 2.9314 -17.8286 17.0819 0.0000 3.8630
|
||
9 N :pz 4.9940 -3.6175 -1.1509 0.0000 2.1799
|
||
10 N :dxx 0.0748 -0.0074 -0.0280 -0.1494 0.1699
|
||
11 N :dyy 0.0748 -0.0074 -0.0280 0.1494 0.1699
|
||
12 N :dzz 0.0158 0.1464 -0.0361 -0.0000 0.1658
|
||
13 N :dxx 0.1648 0.0043 -0.0797 1.1380 0.4523
|
||
14 N :dyy 0.1648 0.0043 -0.0797 -1.1380 0.4523
|
||
15 N :dzz 0.3851 -0.9414 -0.0597 0.0000 0.5279
|
||
16 N :dxx 2.2329 -0.5855 -1.2275 -0.3981 2.2339
|
||
17 N :dyy 2.2329 -0.5855 -1.2275 0.3981 2.2339
|
||
18 N :dzz 0.2025 3.3786 -2.0053 -0.0000 1.2200
|
||
19 N :fxxz -0.0020 0.0524 -0.1090 -0.0063 -0.0221
|
||
20 N :fyyz -0.0020 0.0524 -0.1090 0.0063 -0.0221
|
||
21 N :fzzz -0.0079 0.0422 -0.0636 -0.0000 -0.0181
|
||
22 N :fxxz -0.1258 1.1622 -1.4297 0.0610 -0.2956
|
||
23 N :fyyz -0.1258 1.1622 -1.4297 -0.0610 -0.2956
|
||
24 N :fzzz 0.0801 0.5609 -1.9459 -0.0000 -0.2516
|
||
25 N :g500 0.0308 -0.0242 -0.0161 -0.0692 0.0599
|
||
26 N :g500 0.0617 -0.0485 -0.0322 -0.0000 0.1198
|
||
27 N :g500 0.0311 0.0389 -0.0143 -0.0776 0.1139
|
||
28 N :g500 0.0308 -0.0242 -0.0161 0.0692 0.0599
|
||
29 N :g500 0.0311 0.0389 -0.0143 0.0776 0.1139
|
||
30 N :g500 -0.0144 0.1364 -0.0193 -0.0000 0.0497
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6596 0.4450 -0.5332 -0.5194 0.0000 -0.3982 0.5983
|
||
2 N :px 0.0831 -0.9104 -0.9609 -2.9490 -0.0000 0.9535 -2.8266
|
||
3 N :px -0.3857 3.9250 3.7812 12.1734 0.0000 -3.8821 12.3590
|
||
4 N :px 0.4187 -2.1384 -1.4953 -0.7231 -0.0000 1.2152 -0.6583
|
||
5 N :dxz 0.0003 0.0167 0.1108 -0.0734 0.0000 -0.1345 -0.0784
|
||
6 N :dxz 0.0189 -0.0863 -0.5066 0.3764 0.0000 1.2439 0.7640
|
||
7 N :dxz 0.0034 0.1458 1.6811 -1.5149 -0.0000 -1.6721 -1.5763
|
||
8 N :fxxx 0.0028 -0.0231 -0.0274 -0.0627 0.0158 0.0465 -0.0777
|
||
9 N :fxyy 0.0028 -0.0231 -0.0274 -0.0627 -0.0473 0.0465 -0.0777
|
||
10 N :fxzz 0.0016 -0.0218 -0.0091 -0.0758 -0.0000 0.0030 -0.1177
|
||
11 N :fxxx 0.0430 -0.4125 -0.4410 -1.2982 -0.1619 0.5919 -1.6352
|
||
12 N :fxyy 0.0430 -0.4125 -0.4410 -1.2982 0.4858 0.5919 -1.6352
|
||
13 N :fxzz 0.0432 -0.4445 -0.6116 -1.2182 -0.0000 1.2016 -1.0624
|
||
14 N :g500 -0.0007 0.0065 0.0384 -0.0248 -0.0018 -0.0573 -0.0306
|
||
15 N :g500 -0.0007 0.0065 0.0384 -0.0248 0.0054 -0.0573 -0.0306
|
||
16 N :g500 -0.0010 0.0101 0.0578 -0.0372 0.0000 -0.1092 -0.0623
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.1394 0.0000 -1.6569
|
||
2 N :px -0.4703 0.0000 0.4512
|
||
3 N :px 2.5748 -0.0000 0.7632
|
||
4 N :px 0.3285 0.0000 -0.1190
|
||
5 N :dxz -0.0938 0.0000 0.8912
|
||
6 N :dxz -0.3423 0.0000 -2.7808
|
||
7 N :dxz -1.5001 0.0000 1.3851
|
||
8 N :fxxx 0.0086 0.0156 0.0170
|
||
9 N :fxyy 0.0086 -0.0468 0.0170
|
||
10 N :fxzz -0.0689 -0.0000 0.2001
|
||
11 N :fxxx -0.2938 0.0083 -0.0465
|
||
12 N :fxyy -0.2938 -0.0248 -0.0465
|
||
13 N :fxzz 0.8725 0.0000 -0.7523
|
||
14 N :g500 -0.0549 -0.1509 0.1436
|
||
15 N :g500 -0.0549 0.4526 0.1436
|
||
16 N :g500 -0.0522 -0.0000 0.5481
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6596 0.4450 -0.5332 -0.5194 0.0000 -0.3982 0.5983
|
||
2 N :py 0.0831 -0.9104 -0.9609 -2.9490 -0.0000 0.9535 -2.8266
|
||
3 N :py -0.3857 3.9250 3.7812 12.1734 0.0000 -3.8821 12.3590
|
||
4 N :py 0.4187 -2.1384 -1.4953 -0.7231 -0.0000 1.2152 -0.6583
|
||
5 N :dyz 0.0003 0.0167 0.1108 -0.0734 0.0000 -0.1345 -0.0784
|
||
6 N :dyz 0.0189 -0.0863 -0.5066 0.3764 -0.0000 1.2439 0.7640
|
||
7 N :dyz 0.0034 0.1458 1.6811 -1.5149 -0.0000 -1.6721 -1.5763
|
||
8 N :fxxy 0.0028 -0.0231 -0.0274 -0.0627 -0.0473 0.0465 -0.0777
|
||
9 N :fyyy 0.0028 -0.0231 -0.0274 -0.0627 0.0158 0.0465 -0.0777
|
||
10 N :fyzz 0.0016 -0.0218 -0.0091 -0.0758 -0.0000 0.0030 -0.1177
|
||
11 N :fxxy 0.0430 -0.4125 -0.4410 -1.2982 0.4858 0.5919 -1.6352
|
||
12 N :fyyy 0.0430 -0.4125 -0.4410 -1.2982 -0.1619 0.5919 -1.6352
|
||
13 N :fyzz 0.0432 -0.4445 -0.6116 -1.2182 -0.0000 1.2016 -1.0624
|
||
14 N :g500 -0.0007 0.0065 0.0384 -0.0248 0.0054 -0.0573 -0.0306
|
||
15 N :g500 -0.0007 0.0065 0.0384 -0.0248 -0.0018 -0.0573 -0.0306
|
||
16 N :g500 -0.0010 0.0101 0.0578 -0.0372 0.0000 -0.1092 -0.0623
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.1394 0.0000 -1.6569
|
||
2 N :py -0.4703 0.0000 0.4512
|
||
3 N :py 2.5748 -0.0000 0.7632
|
||
4 N :py 0.3285 -0.0000 -0.1190
|
||
5 N :dyz -0.0938 0.0000 0.8912
|
||
6 N :dyz -0.3423 -0.0000 -2.7808
|
||
7 N :dyz -1.5001 0.0000 1.3851
|
||
8 N :fxxy 0.0086 -0.0468 0.0170
|
||
9 N :fyyy 0.0086 0.0156 0.0170
|
||
10 N :fyzz -0.0689 -0.0000 0.2001
|
||
11 N :fxxy -0.2938 -0.0248 -0.0465
|
||
12 N :fyyy -0.2938 0.0083 -0.0465
|
||
13 N :fyzz 0.8725 0.0000 -0.7523
|
||
14 N :g500 -0.0549 0.4526 0.1436
|
||
15 N :g500 -0.0549 -0.1509 0.1436
|
||
16 N :g500 -0.0522 0.0000 0.5481
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1619 -0.2989 0.0066 0.0000 0.9067 0.5263 -1.3432
|
||
2 N :dxy -0.7278 2.2760 -0.1132 -0.0000 -3.1923 -1.7193 3.2121
|
||
3 N :dxy 0.9993 -0.7962 -0.3701 0.0000 0.4267 0.4077 -0.3544
|
||
4 N :fxyz 0.0035 -0.0126 -0.0885 -0.0000 -0.2419 0.8225 0.1303
|
||
5 N :fxyz -0.0096 0.1221 1.0497 0.0000 -0.1632 -0.6547 -0.3013
|
||
6 N :g500 0.0654 -0.1384 0.0034 0.2053 0.2444 0.1400 -0.3106
|
||
7 N :g500 0.0654 -0.1384 0.0034 -0.2053 0.2444 0.1400 -0.3106
|
||
8 N :g500 0.0687 -0.1552 0.0122 0.0000 0.7905 0.3284 0.0105
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.2774
|
||
2 N :dxy 17.5679
|
||
3 N :dxy -1.2031
|
||
4 N :fxyz 0.0119
|
||
5 N :fxyz -0.1221
|
||
6 N :g500 -1.9102
|
||
7 N :g500 -1.9102
|
||
8 N :g500 -1.7925
|
||
|
||
Total CPU time used in SIRIUS : 0.61 seconds
|
||
Total wall time used in SIRIUS : 0.29 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 09:22:23 2020
|
||
Host name : nazare021.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.4056519073441365
|
||
Iter. 1: Coupled cluster CC2 energy : -109.4046200440785555
|
||
Iter. 2: Coupled cluster CC2 energy : -109.4206363792624757
|
||
Iter. 3: Coupled cluster CC2 energy : -109.4245494949782653
|
||
Iter. 4: Coupled cluster CC2 energy : -109.4244571217140418
|
||
Iter. 5: Coupled cluster CC2 energy : -109.4244598662660195
|
||
Iter. 6: Coupled cluster CC2 energy : -109.4244679416912049
|
||
Iter. 7: Coupled cluster CC2 energy : -109.4244693169264195
|
||
Iter. 8: Coupled cluster CC2 energy : -109.4244695184422511
|
||
Iter. 9: Coupled cluster CC2 energy : -109.4244693229270240
|
||
Iter. 10: Coupled cluster CC2 energy : -109.4244693298892059
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.424469329889
|
||
Final 2-norm of the CC vector function: 7.88343746D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8573436508
|
||
|
||
Total MP2 energy: -109.4056519073
|
||
|
||
Total CC2 energy: -109.4244693299
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5540285256 15.0758830729
|
||
2 0.6599619082 17.9584770469
|
||
3 0.6641141858 18.0714662690
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.870440804306540
|
||
@@ 1 2 -108.764507421729306
|
||
@@ 1 3 -108.760355144092202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4084 %
|
||
|
||
Double Excitation Contribution : 6.5916 %
|
||
|
||
||T1||/||T2|| : 3.7644
|
||
|
||
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 | 55 | | 0.952021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.114122 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.114122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.193296
|
||
|
||
Printed all double excitations greater than 0.051348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8135 %
|
||
|
||
Double Excitation Contribution : 4.1865 %
|
||
|
||
||T1||/||T2|| : 4.7840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.687961 |
|
||
| 3 3 | 1 1 | 97 | | 0.687961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.053515 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.069449 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.053515 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.069449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.195769
|
||
|
||
Printed all double excitations greater than 0.040922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4806 %
|
||
|
||
Double Excitation Contribution : 5.5194 %
|
||
|
||
||T1||/||T2|| : 4.1374
|
||
|
||
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 | 56 | | 0.719200 |
|
||
| 2 2 | 1 1 | 82 | | 0.448045 |
|
||
| 3 3 | 1 1 | 97 | | 0.448045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.059341 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.080467 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.080467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.194402
|
||
|
||
Printed all double excitations greater than 0.046987
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5268494283 14.3363022141
|
||
2 0.6389726201 17.3873294650
|
||
3 0.6550246099 17.8241263278
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.897619901594098
|
||
@@ 1 2 -108.785496709797144
|
||
@@ 1 3 -108.769444719960163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8072 % / 1.4187 %
|
||
|
||
||T1||/||T2|| : 6.6276
|
||
|
||
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 | 55 | | 0.967882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.041986 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.041986 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.055124 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.055124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.197762
|
||
|
||
|
||
Printed all double excitations greater than 0.029839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6545 % / 0.6442 %
|
||
|
||
||T1||/||T2|| : 8.7175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.652865 |
|
||
| 3 3 | 1 1 | 97 | | 0.652865 |
|
||
| 5 5 | 1 2 | 140 | | 0.266287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.025827 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.036034 |
|
||
| 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.023750 |
|
||
| 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.023750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198697
|
||
|
||
|
||
Printed all double excitations greater than 0.022793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2620 % / 1.0430 %
|
||
|
||
||T1||/||T2|| : 8.6966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.697734 |
|
||
| 3 3 | 1 1 | 97 | | -0.697734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.031960 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.044542 |
|
||
| 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | 0.028853 |
|
||
| 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | 0.028853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198691
|
||
|
||
|
||
Printed all double excitations greater than 0.022847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4724573288 12.8562178959
|
||
2 0.5850240359 15.9193138139
|
||
3 0.6285963724 17.1049774013
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.952012001123279
|
||
@@ 2 2 -108.839445293953943
|
||
@@ 2 3 -108.795872957526669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7855 %
|
||
|
||
Double Excitation Contribution : 12.2145 %
|
||
|
||
||T1||/||T2|| : 2.6809
|
||
|
||
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 | 97 | | 0.915943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.071348 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.095408 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.197439 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.159881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.187388
|
||
|
||
Printed all double excitations greater than 0.069898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4234 %
|
||
|
||
Double Excitation Contribution : 3.5766 %
|
||
|
||
||T1||/||T2|| : 5.1922
|
||
|
||
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 | 46 | | 0.971606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070101 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050529 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.044394 |
|
||
| 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.039810 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.039971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196391
|
||
|
||
Printed all double excitations greater than 0.037824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7439 %
|
||
|
||
Double Excitation Contribution : 6.2561 %
|
||
|
||
||T1||/||T2|| : 3.8710
|
||
|
||
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 | 31 | | -0.949078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.050714 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.058473 |
|
||
| 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.054395 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.105221 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.104016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.193643
|
||
|
||
Printed all double excitations greater than 0.050024
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3914954379 10.6531327773
|
||
2 0.5661862523 15.4067116445
|
||
3 0.6238411965 16.9755824851
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.032973891984312
|
||
@@ 2 2 -108.858283077632734
|
||
@@ 2 3 -108.800628133347303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6510 % / 1.8908 %
|
||
|
||
||T1||/||T2|| : 6.1921
|
||
|
||
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 | 97 | | 0.967742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.032714 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.054152 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.053590 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.070963 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.034170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.197442
|
||
|
||
|
||
Printed all double excitations greater than 0.031886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3534 % / 0.7536 %
|
||
|
||
||T1||/||T2|| : 9.4516
|
||
|
||
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 | 46 | | 0.955464 |
|
||
| 2 1 | 1 3 | 31 | | 0.206752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7520 % / 1.6520 %
|
||
|
||
||T1||/||T2|| : 6.3716
|
||
|
||
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 | 46 | | 0.207080 |
|
||
| 2 1 | 1 3 | 31 | | -0.955239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.038061 |
|
||
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.040403 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.051634 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.052545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.197581
|
||
|
||
|
||
Printed all double excitations greater than 0.031010
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4724573288 12.8562178959
|
||
2 0.5850240359 15.9193138139
|
||
3 0.6285963724 17.1049774013
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.952012001123293
|
||
@@ 3 2 -108.839445293953929
|
||
@@ 3 3 -108.795872957526853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7855 %
|
||
|
||
Double Excitation Contribution : 12.2145 %
|
||
|
||
||T1||/||T2|| : 2.6809
|
||
|
||
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 | 97 | | 0.915943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.071348 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.159881 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.197439 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.095408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.187388
|
||
|
||
Printed all double excitations greater than 0.069898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4234 %
|
||
|
||
Double Excitation Contribution : 3.5766 %
|
||
|
||
||T1||/||T2|| : 5.1922
|
||
|
||
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 | 54 | | 0.971606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050529 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070101 |
|
||
| 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.039810 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.044394 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.039971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196391
|
||
|
||
Printed all double excitations greater than 0.037824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7439 %
|
||
|
||
Double Excitation Contribution : 6.2561 %
|
||
|
||
||T1||/||T2|| : 3.8710
|
||
|
||
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 | 31 | | -0.949078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.058473 |
|
||
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.050714 |
|
||
| 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.054395 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.104016 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.105221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.193643
|
||
|
||
Printed all double excitations greater than 0.050024
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3914954379 10.6531327773
|
||
2 0.5661862523 15.4067116445
|
||
3 0.6238411965 16.9755824851
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.032973891984312
|
||
@@ 3 2 -108.858283077632734
|
||
@@ 3 3 -108.800628133347473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6510 % / 1.8908 %
|
||
|
||
||T1||/||T2|| : 6.1921
|
||
|
||
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 | 97 | | 0.967742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.032714 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.070963 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.034170 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.054152 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.053590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.197442
|
||
|
||
|
||
Printed all double excitations greater than 0.031886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3534 % / 0.7536 %
|
||
|
||
||T1||/||T2|| : 9.4516
|
||
|
||
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 | 54 | | 0.955464 |
|
||
| 3 1 | 1 3 | 31 | | 0.206752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7520 % / 1.6520 %
|
||
|
||
||T1||/||T2|| : 6.3716
|
||
|
||
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 | 54 | | 0.207080 |
|
||
| 3 1 | 1 3 | 31 | | -0.955239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.038061 |
|
||
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.040403 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.052545 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.051634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.197581
|
||
|
||
|
||
Printed all double excitations greater than 0.031010
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6599616760 17.9584707308
|
||
2 0.6657732591 18.1166119507
|
||
3 0.9612023451 26.1556463165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.764507653842060
|
||
@@ 4 2 -108.758696070766405
|
||
@@ 4 3 -108.463266984770868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8944 %
|
||
|
||
Double Excitation Contribution : 5.1056 %
|
||
|
||
||T1||/||T2|| : 4.3112
|
||
|
||
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 | 40 | | 0.684658 |
|
||
| 3 2 | 1 1 | 25 | | 0.684649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.057811 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.050600 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.048711 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.057811 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.048709 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.050601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.194827
|
||
|
||
Printed all double excitations greater than 0.045191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3472 %
|
||
|
||
Double Excitation Contribution : 4.6528 %
|
||
|
||
||T1||/||T2|| : 4.5268
|
||
|
||
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 | 40 | | -0.686356 |
|
||
| 3 2 | 1 1 | 25 | | 0.686370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.049169 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.043483 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.046218 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.049170 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.043484 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.049164 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.049164 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.046219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195292
|
||
|
||
Printed all double excitations greater than 0.043141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6150 %
|
||
|
||
Double Excitation Contribution : 6.3850 %
|
||
|
||
||T1||/||T2|| : 3.8291
|
||
|
||
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 | 17 | | 0.965641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.074853 |
|
||
| 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | -0.057935 |
|
||
| 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | -0.057935 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.102248 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.102248 |
|
||
| 4 1 5 5 | 2 9 2 2 | 66 152 | 48168 | 0.056157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.193510
|
||
|
||
Printed all double excitations greater than 0.050537
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6550256664 17.8241550750
|
||
2 0.6658574775 18.1189036503
|
||
3 0.9590703806 26.0976326104
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.769443663519056
|
||
@@ 4 2 -108.758611852353766
|
||
@@ 4 3 -108.465398949306504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2620 % / 1.0429 %
|
||
|
||
||T1||/||T2|| : 8.6968
|
||
|
||
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 | 40 | | 0.697764 |
|
||
| 3 2 | 1 1 | 25 | | 0.697705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.024536 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.023261 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.024548 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.023266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198691
|
||
|
||
|
||
Printed all double excitations greater than 0.022846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5083 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2731 % / 1.2185 %
|
||
|
||
||T1||/||T2|| : 8.1265
|
||
|
||
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 | 40 | | -0.697672 |
|
||
| 3 2 | 1 1 | 25 | | 0.697683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.029645 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.025953 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.029644 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.025955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198503
|
||
|
||
|
||
Printed all double excitations greater than 0.024427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6613 % / 1.4003 %
|
||
|
||
||T1||/||T2|| : 6.8923
|
||
|
||
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 | 17 | | 0.986080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.039800 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.039799 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.051393 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.051393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
|
||
Printed all double excitations greater than 0.028717
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2962098143 8.0602790649
|
||
2 0.4497670312 12.2387834916
|
||
3 0.5596967689 15.2301238185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.128259515544130
|
||
@@ 5 2 -108.974702298664411
|
||
@@ 5 3 -108.864772561028389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3611 %
|
||
|
||
Double Excitation Contribution : 2.6389 %
|
||
|
||
||T1||/||T2|| : 6.0741
|
||
|
||
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 | 85 | | 0.688716 |
|
||
| 7 3 | 1 1 | 101 | | -0.688716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.036619 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.036619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.197343
|
||
|
||
Printed all double excitations greater than 0.032490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7870 %
|
||
|
||
Double Excitation Contribution : 3.2130 %
|
||
|
||
||T1||/||T2|| : 5.4885
|
||
|
||
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 | 57 | | -0.250768 |
|
||
| 5 1 | 2 3 | 58 | | -0.285866 |
|
||
| 5 1 | 3 3 | 59 | | -0.247502 |
|
||
| 6 2 | 1 1 | 85 | | 0.606344 |
|
||
| 7 3 | 1 1 | 101 | | 0.606344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.036083 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.036083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.196761
|
||
|
||
Printed all double excitations greater than 0.035850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7101 %
|
||
|
||
Double Excitation Contribution : 6.2899 %
|
||
|
||
||T1||/||T2|| : 3.8598
|
||
|
||
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 | 57 | | 0.929676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.054254 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.051403 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.058251 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105450 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.193608
|
||
|
||
Printed all double excitations greater than 0.050160
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1906876307 5.1888743834
|
||
2 0.2329465355 6.3387976770
|
||
3 0.5219910106 14.2040979449
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.233781699176333
|
||
@@ 5 2 -109.191522794422923
|
||
@@ 5 3 -108.902478319239464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1954 % / 0.3878 %
|
||
|
||
||T1||/||T2|| : 13.0567
|
||
|
||
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 | 85 | | 0.687097 |
|
||
| 7 3 | 1 1 | 101 | | 0.687097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003233 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003140 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.004338 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004719 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004105 |
|
||
| 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | 0.003456 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003944 |
|
||
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | 0.003354 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003260 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.004338 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004719 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004105 |
|
||
| 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | 0.003456 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003944 |
|
||
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | 0.003354 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003260 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003233 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003140 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.005628 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007701 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.010330 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.005745 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007039 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003434 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012336 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.003525 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003434 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003525 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003776 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003251 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007304 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.010330 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.010545 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.005745 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006923 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007039 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005106 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012336 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.005628 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007701 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007288 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005730 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003345 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003334 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003334 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003713 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008353 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003091 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004976 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008353 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004976 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004208 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003795 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004411 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004208 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006028 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003143 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005655 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004564 |
|
||
| 6 1 1 2 | 15 5 3 1 | 47 50 | (+) 34023 | -0.003136 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003426 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003532 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004722 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005631 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008312 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006141 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006632 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003369 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003971 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003863 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008312 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006141 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003090 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003713 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008353 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004976 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008353 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003091 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004976 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003795 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004411 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004208 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004208 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008312 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006141 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003143 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005655 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.003426 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004564 |
|
||
| 7 1 1 3 | 15 5 2 1 | 31 58 | (+) 47687 | -0.003136 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006632 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003369 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003971 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003863 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006141 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006028 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003532 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004722 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.005631 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008312 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003090 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007304 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.010545 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006923 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005106 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007288 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005730 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003776 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003345 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.003055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1504 % / 0.4696 %
|
||
|
||
||T1||/||T2|| : 12.6602
|
||
|
||
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 | 85 | | -0.690613 |
|
||
| 7 3 | 1 1 | 101 | | 0.690613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003175 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003162 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004283 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004975 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004085 |
|
||
| 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | -0.003421 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004162 |
|
||
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003361 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003318 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.004283 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004975 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004085 |
|
||
| 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | 0.003421 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004162 |
|
||
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | 0.003361 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003318 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003175 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003162 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.005865 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007812 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008022 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012466 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007641 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005944 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.008674 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006651 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003342 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004406 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003926 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003526 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003996 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012679 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003353 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003342 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003353 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004406 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003526 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003996 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.009676 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008022 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007021 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012466 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.007228 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007641 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005944 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012679 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.005865 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007812 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.008674 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006651 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003926 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003753 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008285 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003249 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004963 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003354 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003950 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004391 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.003841 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006775 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005902 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004748 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003424 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.003853 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003651 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005227 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006153 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003193 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008003 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006019 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003255 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003753 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003354 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008285 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003249 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004963 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003950 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004391 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003841 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003255 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005902 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.003424 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.003853 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004748 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003193 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006019 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006775 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003651 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005227 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006153 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008003 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004527 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004019 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004069 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004288 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004106 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003208 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004527 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004019 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.009676 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007021 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.007228 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004069 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004288 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004106 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.199379
|
||
|
||
|
||
Printed all double excitations greater than 0.003150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6898 % / 1.2932 %
|
||
|
||
||T1||/||T2|| : 7.0306
|
||
|
||
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 | 57 | | 0.909436 |
|
||
| 5 1 | 2 3 | 58 | | 0.251218 |
|
||
| 5 1 | 3 3 | 59 | | 0.283035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.050178 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.050178 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.038324 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.038324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198007
|
||
|
||
|
||
Printed all double excitations greater than 0.028164
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2619418074 7.1277991605
|
||
2 0.5934915476 16.1497265265
|
||
3 0.7322665514 19.9259864743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.162527522536678
|
||
@@ 6 2 -108.830977782311152
|
||
@@ 6 3 -108.692202778486447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4062 %
|
||
|
||
Double Excitation Contribution : 5.5938 %
|
||
|
||
||T1||/||T2|| : 4.1082
|
||
|
||
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 | 33 | | 0.956753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060459 |
|
||
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.048230 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.100701 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.122482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.194326
|
||
|
||
Printed all double excitations greater than 0.047302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6217 %
|
||
|
||
Double Excitation Contribution : 3.3783 %
|
||
|
||
||T1||/||T2|| : 5.3480
|
||
|
||
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 | 49 | | 0.927662 |
|
||
| 5 2 | 3 1 | 51 | | 0.251771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.039499 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.043470 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.039642 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.046082 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.037784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.196593
|
||
|
||
Printed all double excitations greater than 0.036760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2857 %
|
||
|
||
Double Excitation Contribution : 6.7143 %
|
||
|
||
||T1||/||T2|| : 3.7274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 50 | | -0.481296 |
|
||
| 5 2 | 3 1 | 51 | | -0.220169 |
|
||
| 6 1 | 2 3 | 34 | | -0.774672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | -0.060223 |
|
||
| 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | -0.092382 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | -0.073764 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.094263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.193169
|
||
|
||
Printed all double excitations greater than 0.051824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2236801946 6.0866477152
|
||
2 0.5628558382 15.3160864694
|
||
3 0.7050936942 19.1865754163
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.200789135295580
|
||
@@ 6 2 -108.861613491639815
|
||
@@ 6 3 -108.719375635709369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4580 % / 1.0278 %
|
||
|
||
||T1||/||T2|| : 8.1428
|
||
|
||
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 | 33 | | 0.975578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.049284 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.038099 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.037971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198509
|
||
|
||
|
||
Printed all double excitations greater than 0.024378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2416 % / 0.6473 %
|
||
|
||
||T1||/||T2|| : 10.5594
|
||
|
||
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 | 49 | | 0.870357 |
|
||
| 5 2 | 2 1 | 50 | | 0.294065 |
|
||
| 5 2 | 3 1 | 51 | | 0.355247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.020203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199109
|
||
|
||
|
||
Printed all double excitations greater than 0.018856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4659 % / 1.0707 %
|
||
|
||
||T1||/||T2|| : 8.0050
|
||
|
||
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 | 49 | | -0.383792 |
|
||
| 5 2 | 2 1 | 50 | | 0.711002 |
|
||
| 5 2 | 3 1 | 51 | | 0.358440 |
|
||
| 6 1 | 2 3 | 34 | | 0.380093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | 0.026295 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.030474 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.026164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.198457
|
||
|
||
|
||
Printed all double excitations greater than 0.024792
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2619418074 7.1277991605
|
||
2 0.5934915476 16.1497265265
|
||
3 0.7322665514 19.9259864743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.162527522536692
|
||
@@ 7 2 -108.830977782311152
|
||
@@ 7 3 -108.692202778486461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4062 %
|
||
|
||
Double Excitation Contribution : 5.5938 %
|
||
|
||
||T1||/||T2|| : 4.1082
|
||
|
||
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 | 33 | | 0.956753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060459 |
|
||
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.048230 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.122482 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.100701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.194326
|
||
|
||
Printed all double excitations greater than 0.047302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6217 %
|
||
|
||
Double Excitation Contribution : 3.3783 %
|
||
|
||
||T1||/||T2|| : 5.3480
|
||
|
||
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 | 57 | | 0.927662 |
|
||
| 5 3 | 3 1 | 59 | | 0.251771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.039499 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.046082 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.037784 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.039642 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.043470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.196593
|
||
|
||
Printed all double excitations greater than 0.036760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2857 %
|
||
|
||
Double Excitation Contribution : 6.7143 %
|
||
|
||
||T1||/||T2|| : 3.7274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 58 | | -0.481296 |
|
||
| 5 3 | 3 1 | 59 | | -0.220169 |
|
||
| 7 1 | 2 3 | 34 | | -0.774672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | -0.073764 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.094263 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | -0.060223 |
|
||
| 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | -0.092382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.193169
|
||
|
||
Printed all double excitations greater than 0.051824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2236801946 6.0866477152
|
||
2 0.5628558382 15.3160864694
|
||
3 0.7050936942 19.1865754163
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.200789135295580
|
||
@@ 7 2 -108.861613491639815
|
||
@@ 7 3 -108.719375635709355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4580 % / 1.0278 %
|
||
|
||
||T1||/||T2|| : 8.1428
|
||
|
||
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 | 33 | | 0.975578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.038099 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.037971 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.049284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198509
|
||
|
||
|
||
Printed all double excitations greater than 0.024378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2416 % / 0.6473 %
|
||
|
||
||T1||/||T2|| : 10.5594
|
||
|
||
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 | 57 | | 0.870357 |
|
||
| 5 3 | 2 1 | 58 | | 0.294065 |
|
||
| 5 3 | 3 1 | 59 | | 0.355247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.020203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199109
|
||
|
||
|
||
Printed all double excitations greater than 0.018856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4659 % / 1.0707 %
|
||
|
||
||T1||/||T2|| : 8.0050
|
||
|
||
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 | 57 | | -0.383792 |
|
||
| 5 3 | 2 1 | 58 | | 0.711002 |
|
||
| 5 3 | 3 1 | 59 | | 0.358440 |
|
||
| 7 1 | 2 3 | 34 | | 0.380093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.026164 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.030474 |
|
||
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | -0.026295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.198457
|
||
|
||
|
||
Printed all double excitations greater than 0.024792
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2714971018 7.3878119502
|
||
2 0.2962098442 8.0602798765
|
||
3 0.7807404707 21.2450289178
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.152972228045115
|
||
@@ 8 2 -109.128259485717933
|
||
@@ 8 3 -108.643728859141859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7793 %
|
||
|
||
Double Excitation Contribution : 2.2207 %
|
||
|
||
||T1||/||T2|| : 6.6355
|
||
|
||
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 | 41 | | 0.688155 |
|
||
| 7 2 | 1 1 | 25 | | -0.688154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | 0.006357 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | 0.006298 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | -0.006356 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | -0.006298 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008542 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010191 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008140 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008543 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010191 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008140 |
|
||
| 5 3 1 2 | 5 1 1 1 | 5 25 | 4085 | -0.006737 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008540 |
|
||
| 5 3 1 2 | 7 1 1 1 | 7 25 | 4087 | -0.006655 |
|
||
| 5 3 1 2 | 20 1 1 1 | 20 25 | 4100 | 0.006737 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008539 |
|
||
| 5 3 1 2 | 22 1 1 1 | 22 25 | 4102 | 0.006655 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010095 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008219 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009324 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006246 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008250 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008162 |
|
||
| 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | -0.006139 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.006629 |
|
||
| 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | 0.006139 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.006629 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022474 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.018287 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.015661 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008221 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008954 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.018607 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.022606 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.015998 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008221 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009544 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.008366 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.006456 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008164 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.018606 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.022605 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.015998 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008221 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009544 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022475 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.018287 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.015661 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008220 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008954 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.008364 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.006456 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009323 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006246 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008250 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010095 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008218 |
|
||
| 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | 0.006022 |
|
||
| 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | -0.006022 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007691 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017658 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.010257 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017658 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010257 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008272 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.009104 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008655 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008656 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.007883 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.007883 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017360 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017359 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.012467 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.012467 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006322 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007692 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017659 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010257 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017659 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.010257 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008656 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008270 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.009104 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008655 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017360 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.007883 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.007883 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.012467 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.012467 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017360 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006322 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008163 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006118 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008221 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.010069 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006870 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.010840 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006838 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008365 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.006456 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.007052 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006368 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010436 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008221 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007104 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008163 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010436 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008220 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008365 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006118 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008221 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.006456 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.007051 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006367 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.010838 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006838 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007104 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.010067 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.197767
|
||
|
||
Printed all double excitations greater than 0.005961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3611 %
|
||
|
||
Double Excitation Contribution : 2.6389 %
|
||
|
||
||T1||/||T2|| : 6.0741
|
||
|
||
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 | 41 | | 0.688715 |
|
||
| 7 2 | 1 1 | 25 | | 0.688716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.036619 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.036619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.197343
|
||
|
||
Printed all double excitations greater than 0.032489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1939 %
|
||
|
||
Double Excitation Contribution : 4.8061 %
|
||
|
||
||T1||/||T2|| : 4.4505
|
||
|
||
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 | 42 | | 0.678438 |
|
||
| 7 2 | 2 1 | 26 | | 0.678520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.050909 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.059596 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.059603 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.050901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.195135
|
||
|
||
Printed all double excitations greater than 0.043846
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2329454639 6.3387685194
|
||
2 0.2697035826 7.3390078077
|
||
3 0.7756802598 21.1073335730
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.191523865944390
|
||
@@ 8 2 -109.154765747333443
|
||
@@ 8 3 -108.648789070106716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1504 % / 0.4696 %
|
||
|
||
||T1||/||T2|| : 12.6602
|
||
|
||
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 | 41 | | 0.690619 |
|
||
| 7 2 | 1 1 | 25 | | 0.690607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003175 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003162 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003175 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003162 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.004283 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004975 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004086 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.004283 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004976 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004086 |
|
||
| 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | 0.003421 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004163 |
|
||
| 5 3 1 2 | 7 1 1 1 | 7 25 | (-) 4087 | 0.003361 |
|
||
| 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | 0.003421 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004163 |
|
||
| 5 3 1 2 | 22 1 1 1 | 22 25 | (-) 4102 | 0.003361 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.003721 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.003336 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004907 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004180 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003318 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003318 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.009390 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.008453 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.007163 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003857 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011306 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.009879 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008292 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004755 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009673 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011303 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007021 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.009878 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007229 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008291 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004755 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.009392 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.008453 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.007163 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003858 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004907 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004179 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.003721 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.003336 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003753 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008286 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004963 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003354 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003250 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003950 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004391 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003841 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006774 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005902 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004748 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003424 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003853 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003256 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003651 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005226 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.006153 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004288 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003193 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008002 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006019 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003753 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003354 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003250 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008286 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004963 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003841 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003949 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004391 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008002 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005903 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003424 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003853 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004748 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003193 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003256 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006019 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.006774 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003651 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005227 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.006153 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004288 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004528 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004020 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004069 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003569 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005150 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003305 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004106 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.003208 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003353 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004220 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003641 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003342 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004528 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004020 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004218 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003641 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004106 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009674 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.007022 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007229 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004069 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.003208 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003353 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005150 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003305 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003342 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.199379
|
||
|
||
|
||
Printed all double excitations greater than 0.003150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1834 % / 0.6307 %
|
||
|
||
||T1||/||T2|| : 11.0379
|
||
|
||
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 | 41 | | -0.692958 |
|
||
| 7 2 | 1 1 | 25 | | 0.692971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.018235 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.018235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199184
|
||
|
||
|
||
Printed all double excitations greater than 0.018045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3208 % / 1.0626 %
|
||
|
||
||T1||/||T2|| : 8.4430
|
||
|
||
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 | 42 | | 0.685948 |
|
||
| 7 2 | 2 1 | 26 | | 0.685910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.025923 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.025922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.198612
|
||
|
||
|
||
Printed all double excitations greater than 0.023524
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.4244693298892059
|
||
Iter. 1: Coupled cluster CCSD energy : -109.3348985706620056
|
||
Iter. 2: Coupled cluster CCSD energy : -109.3647059919766349
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3685322009319805
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3709747650705566
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3714665666480528
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3715652110742269
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3715921272747806
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3715976501475353
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3715975735774748
|
||
Iter. 10: Coupled cluster CCSD energy : -109.3715978584808255
|
||
Iter. 11: Coupled cluster CCSD energy : -109.3715978268488840
|
||
Iter. 12: Coupled cluster CCSD energy : -109.3715978971034986
|
||
Iter. 13: Coupled cluster CCSD energy : -109.3715978741076640
|
||
Iter. 14: Coupled cluster CCSD energy : -109.3715978908068820
|
||
Iter. 15: Coupled cluster CCSD energy : -109.3715978887597231
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.371597888760
|
||
Final 2-norm of the CC vector function: 2.18399411D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8573436508
|
||
|
||
Total RSTAR energy: -109.4244693299
|
||
|
||
Total CCSD energy: -109.3715978888
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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 0.4881603288 13.2835182624
|
||
2 0.5659445526 15.4001346612
|
||
3 0.6015767064 16.3697348900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.883437559983236
|
||
@@ 1 2 -108.805653336201956
|
||
@@ 1 3 -108.770021182346412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9196 %
|
||
|
||
Double Excitation Contribution : 97.0804 %
|
||
|
||
||T1||/||T2|| : 0.1734
|
||
|
||
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 | 55 | | 0.056063 |
|
||
| 2 2 | 1 1 | 82 | | -0.099999 |
|
||
| 3 3 | 1 1 | 97 | | -0.099999 |
|
||
| 5 5 | 1 2 | 140 | | 0.040562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.370465 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.370465 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.743433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9230
|
||
|
||
Printed all single excitations greater than 0.034174
|
||
|
||
Printed all double excitations greater than 0.197059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0042 %
|
||
|
||
Double Excitation Contribution : 6.9958 %
|
||
|
||
||T1||/||T2|| : 3.6461
|
||
|
||
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 | 55 | | 0.946710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.089453 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.089453 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.065647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.192877
|
||
|
||
Printed all double excitations greater than 0.052899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.8606 %
|
||
|
||
Double Excitation Contribution : 33.1394 %
|
||
|
||
||T1||/||T2|| : 1.4204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.568679 |
|
||
| 3 3 | 1 1 | 97 | | 0.568679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.338077 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.146620 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.338077 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.146620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.163537
|
||
|
||
Printed all double excitations greater than 0.115134
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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 0.4875590845 13.2671575725
|
||
2 0.5373337848 14.6215960666
|
||
3 0.6153195570 16.7436968777
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.884038804293070
|
||
@@ 1 2 -108.834264103979621
|
||
@@ 1 3 -108.756278331749527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0880 % / 98.8226 %
|
||
|
||
||T1||/||T2|| : 0.1049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.069444 |
|
||
| 3 3 | 1 1 | 97 | | 0.069444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.953519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.020874
|
||
|
||
|
||
Printed all double excitations greater than 0.198908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3606 % / 1.2658 %
|
||
|
||
||T1||/||T2|| : 7.7772
|
||
|
||
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 | 55 | | 0.961853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.044305 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.044305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.198367
|
||
|
||
|
||
Printed all double excitations greater than 0.025506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5117 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6803 % / 0.8080 %
|
||
|
||
||T1||/||T2|| : 6.2600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.670161 |
|
||
| 3 3 | 1 1 | 97 | | 0.670161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.111681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.197496
|
||
|
||
|
||
Printed all double excitations greater than 0.031549
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.4490494273 12.2192564951
|
||
2 0.5641981557 15.3526127849
|
||
3 0.6180420295 16.8177791213
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.922548461474065
|
||
@@ 2 2 -108.807399733075599
|
||
@@ 2 3 -108.753555859309571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.6689 %
|
||
|
||
Double Excitation Contribution : 28.3311 %
|
||
|
||
||T1||/||T2|| : 1.5905
|
||
|
||
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 | 97 | | 0.827611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.106834 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.385974 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.164168 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.216868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.169315
|
||
|
||
Printed all double excitations greater than 0.106454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5076 %
|
||
|
||
Double Excitation Contribution : 4.4924 %
|
||
|
||
||T1||/||T2|| : 4.6108
|
||
|
||
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 | 46 | | 0.967812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062938 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.043799 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.048396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.195456
|
||
|
||
Printed all double excitations greater than 0.042390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.5772 %
|
||
|
||
Double Excitation Contribution : 58.4228 %
|
||
|
||
||T1||/||T2|| : 0.8436
|
||
|
||
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 | 31 | | -0.462958 |
|
||
| 6 5 | 1 2 | 97 | | 0.429328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.440111 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.155307 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.525340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.128961
|
||
|
||
Printed all double excitations greater than 0.152870
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.3829403169 10.4203360938
|
||
2 0.5339606325 14.5298079241
|
||
3 0.5458094734 14.8522312855
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.988657571816063
|
||
@@ 2 2 -108.837637256255249
|
||
@@ 2 3 -108.825788415381382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9873 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1905 % / 2.8222 %
|
||
|
||
||T1||/||T2|| : 5.6739
|
||
|
||
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 | 97 | | 0.962977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047480 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.097574 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.037536 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.060754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.196964
|
||
|
||
|
||
Printed all double excitations greater than 0.034714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.6213 %
|
||
|
||
Double Excitation Contribution (+/-): 10.7262 % / 64.6525 %
|
||
|
||
||T1||/||T2|| : 0.5715
|
||
|
||
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 | 46 | | -0.410373 |
|
||
| 2 1 | 1 3 | 31 | | 0.256461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.526246 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.310201 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.552226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.099240
|
||
|
||
|
||
Printed all double excitations greater than 0.173642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3351 % / 1.3238 %
|
||
|
||
||T1||/||T2|| : 7.6994
|
||
|
||
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 | 46 | | 0.964099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035045 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.030540 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.030955 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.043762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.198334
|
||
|
||
|
||
Printed all double excitations greater than 0.025760
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.4490494273 12.2192564951
|
||
2 0.5641981557 15.3526127849
|
||
3 0.6180420295 16.8177791213
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.922548461474037
|
||
@@ 3 2 -108.807399733075584
|
||
@@ 3 3 -108.753555859309529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.6689 %
|
||
|
||
Double Excitation Contribution : 28.3311 %
|
||
|
||
||T1||/||T2|| : 1.5905
|
||
|
||
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 | 97 | | 0.827611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.164168 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.385974 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.106834 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.216868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.169315
|
||
|
||
Printed all double excitations greater than 0.106454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5076 %
|
||
|
||
Double Excitation Contribution : 4.4924 %
|
||
|
||
||T1||/||T2|| : 4.6108
|
||
|
||
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 | 54 | | 0.967812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.043799 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062938 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.048396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.195456
|
||
|
||
Printed all double excitations greater than 0.042390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.5772 %
|
||
|
||
Double Excitation Contribution : 58.4228 %
|
||
|
||
||T1||/||T2|| : 0.8436
|
||
|
||
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 | 31 | | -0.462958 |
|
||
| 7 5 | 1 2 | 97 | | 0.429328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.440111 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.525340 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.155307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.128961
|
||
|
||
Printed all double excitations greater than 0.152870
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.3829403169 10.4203360938
|
||
2 0.5339606325 14.5298079241
|
||
3 0.5458094734 14.8522312855
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.988657571816049
|
||
@@ 3 2 -108.837637256255235
|
||
@@ 3 3 -108.825788415381382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9873 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1905 % / 2.8222 %
|
||
|
||
||T1||/||T2|| : 5.6739
|
||
|
||
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 | 97 | | 0.962977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.097574 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.037536 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047480 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.060754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.196964
|
||
|
||
|
||
Printed all double excitations greater than 0.034714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.6213 %
|
||
|
||
Double Excitation Contribution (+/-): 10.7262 % / 64.6525 %
|
||
|
||
||T1||/||T2|| : 0.5715
|
||
|
||
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 | 54 | | -0.410373 |
|
||
| 3 1 | 1 3 | 31 | | 0.256461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.526246 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.310201 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.552226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.099240
|
||
|
||
|
||
Printed all double excitations greater than 0.173642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3351 % / 1.3238 %
|
||
|
||
||T1||/||T2|| : 7.6994
|
||
|
||
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 | 54 | | 0.964099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.035045 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.030540 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.043762 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.030955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.198334
|
||
|
||
|
||
Printed all double excitations greater than 0.025760
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5499871138 14.9659106653
|
||
2 0.6015766845 16.3697342943
|
||
3 0.6259902297 17.0340606519
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.821610774915285
|
||
@@ 4 2 -108.770021204236912
|
||
@@ 4 3 -108.745607659066891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0334 %
|
||
|
||
Double Excitation Contribution : 99.9666 %
|
||
|
||
||T1||/||T2|| : 0.0183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 43 | | -0.012336 |
|
||
| 2 3 | 11 1 | 50 | | -0.003688 |
|
||
| 3 2 | 4 1 | 28 | | 0.012335 |
|
||
| 3 2 | 11 1 | 35 | | 0.003688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482795 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482807 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482808 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.003657
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.5959 %
|
||
|
||
Double Excitation Contribution : 46.4041 %
|
||
|
||
||T1||/||T2|| : 1.0747
|
||
|
||
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 | 40 | | 0.509153 |
|
||
| 3 2 | 1 1 | 25 | | 0.509153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.367004 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.238372 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.367004 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.238372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.146418
|
||
|
||
Printed all double excitations greater than 0.136241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.4519 %
|
||
|
||
Double Excitation Contribution : 25.5481 %
|
||
|
||
||T1||/||T2|| : 1.7071
|
||
|
||
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 | 40 | | -0.604042 |
|
||
| 3 2 | 1 1 | 25 | | 0.604042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.223232 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.223232 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.223232 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.223232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.172571
|
||
|
||
Printed all double excitations greater than 0.101090
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4875591107 13.2671582864
|
||
2 0.5452806392 14.8378409763
|
||
3 0.6208352655 16.8937869398
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.884038778057217
|
||
@@ 4 2 -108.826317249532337
|
||
@@ 4 3 -108.750762623290413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0880 % / 98.8227 %
|
||
|
||
||T1||/||T2|| : 0.1049
|
||
|
||
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 | 40 | | -0.069443 |
|
||
| 3 2 | 1 1 | 25 | | -0.069443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.486379 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.467140 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.486379 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.467140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.020873
|
||
|
||
|
||
Printed all double excitations greater than 0.198908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2261 % / 92.4551 %
|
||
|
||
||T1||/||T2|| : 0.2810
|
||
|
||
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 | 40 | | 0.185512 |
|
||
| 3 2 | 1 1 | 25 | | -0.185512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.492537 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.431060 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.492537 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.431060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.054107
|
||
|
||
|
||
Printed all double excitations greater than 0.192542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6914 % / 14.3619 %
|
||
|
||
||T1||/||T2|| : 2.3755
|
||
|
||
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 | 40 | | -0.643877 |
|
||
| 3 2 | 1 1 | 25 | | 0.643877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.104971 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.116673 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.203900 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.116673 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.203900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.184333
|
||
|
||
|
||
Printed all double excitations greater than 0.077597
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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 0.2607431036 7.0951807733
|
||
2 0.4432214974 12.0606704549
|
||
3 0.5743301623 15.6283187086
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.110854785119145
|
||
@@ 5 2 -108.928376391395147
|
||
@@ 5 3 -108.797267726501261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9552 %
|
||
|
||
Double Excitation Contribution : 4.0448 %
|
||
|
||
||T1||/||T2|| : 4.8706
|
||
|
||
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 | 85 | | 0.682642 |
|
||
| 7 3 | 1 1 | 101 | | -0.682642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.043455 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.043455 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.048904 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.049371 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.048904 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.049371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.195913
|
||
|
||
Printed all double excitations greater than 0.040223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2359 %
|
||
|
||
Double Excitation Contribution : 3.7641 %
|
||
|
||
||T1||/||T2|| : 5.0564
|
||
|
||
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 | 57 | | -0.245653 |
|
||
| 5 1 | 2 3 | 58 | | -0.315358 |
|
||
| 5 1 | 3 3 | 59 | | -0.271185 |
|
||
| 6 2 | 1 1 | 85 | | 0.591338 |
|
||
| 7 3 | 1 1 | 101 | | 0.591338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.049018 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.049018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.196200
|
||
|
||
Printed all double excitations greater than 0.038802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2189 %
|
||
|
||
Double Excitation Contribution : 5.7811 %
|
||
|
||
||T1||/||T2|| : 4.0371
|
||
|
||
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 | 57 | | 0.919092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.060819 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.048289 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.078510 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.078510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
Printed all single excitations greater than 0.194133
|
||
|
||
Printed all double excitations greater than 0.048088
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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 0.1448302170 3.9410306789
|
||
2 0.1964845483 5.3466165357
|
||
3 0.5225963366 14.2205697011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.226767671801113
|
||
@@ 5 2 -109.175113340437349
|
||
@@ 5 3 -108.849001552190316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1697 % / 0.4264 %
|
||
|
||
||T1||/||T2|| : 12.9137
|
||
|
||
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 | 85 | | 0.686507 |
|
||
| 7 3 | 1 1 | 101 | | 0.686507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003260 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003242 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003753 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004566 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003789 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003850 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003229 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003753 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004566 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003789 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003850 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003229 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003260 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003242 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004108 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.005573 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003537 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003927 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003098 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003207 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008178 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.003990 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003098 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003927 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003207 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003990 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003683 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006276 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005573 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009826 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006071 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003537 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004503 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008178 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004108 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006658 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005139 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003096 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003096 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004195 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009800 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003835 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003173 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005572 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009800 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003173 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005572 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005783 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003721 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004431 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003192 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003959 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005161 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003608 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003751 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005783 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003557 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003721 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009611 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003451 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005176 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004090 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005929 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007872 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010101 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006939 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006524 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003838 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003492 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010101 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006939 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003209 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003849 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004195 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009800 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003173 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005572 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009800 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003835 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003173 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005572 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004431 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003192 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003959 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005161 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005783 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003721 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003608 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003751 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005783 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003557 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003721 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010101 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006939 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005176 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004090 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006524 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003838 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003492 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006939 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009611 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003451 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005929 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.007872 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010101 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003209 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003849 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003098 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003098 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006276 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009826 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006071 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004503 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006658 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005139 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199403
|
||
|
||
|
||
Printed all double excitations greater than 0.003088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0979 % / 0.5738 %
|
||
|
||
||T1||/||T2|| : 12.1606
|
||
|
||
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 | 85 | | -0.689910 |
|
||
| 7 3 | 1 1 | 101 | | 0.689910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003450 |
|
||
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003356 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.003788 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004591 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003769 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003854 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003309 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003788 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004591 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003769 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003854 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003309 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003450 |
|
||
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003356 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003667 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.011379 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.013920 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.009237 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006394 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003351 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009470 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006812 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003774 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004910 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003924 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003590 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003829 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.007718 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003890 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003351 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003774 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003890 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004910 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003590 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003829 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.011379 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003550 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.013920 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.009237 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006394 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.007718 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003667 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009470 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006812 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003924 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004299 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010019 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003896 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003450 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005617 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003793 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004169 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003329 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003977 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005040 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003962 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003690 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005486 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003564 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003606 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.009998 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003486 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005114 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004020 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004587 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.006192 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008186 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009993 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006874 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003402 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003828 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004299 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003793 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010019 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003896 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003450 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005617 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004169 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003329 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003977 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005040 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003962 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003690 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005486 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003564 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003606 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003402 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005114 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004587 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004020 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006874 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009998 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003486 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006192 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.008186 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009993 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003828 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004691 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005251 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005956 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005680 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004329 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005816 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004192 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004691 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005251 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005956 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003550 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005680 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004329 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005816 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.199327
|
||
|
||
|
||
Printed all double excitations greater than 0.003278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2948 % / 1.3975 %
|
||
|
||
||T1||/||T2|| : 7.6218
|
||
|
||
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 | 57 | | 0.865220 |
|
||
| 5 1 | 2 3 | 58 | | 0.325647 |
|
||
| 5 1 | 3 3 | 59 | | 0.341463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.037762 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.037762 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.027221 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.027221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198300
|
||
|
||
|
||
Printed all double excitations greater than 0.026018
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.2535648737 6.8998512005
|
||
2 0.5672339571 15.4352211427
|
||
3 0.7041588591 19.1611372601
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.118033015057549
|
||
@@ 6 2 -108.804363931691242
|
||
@@ 6 3 -108.667439029647568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3143 %
|
||
|
||
Double Excitation Contribution : 5.6857 %
|
||
|
||
||T1||/||T2|| : 4.0728
|
||
|
||
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 | 33 | | 0.955471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.052444 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.081370 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.133153 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.194231
|
||
|
||
Printed all double excitations greater than 0.047689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2858 %
|
||
|
||
Double Excitation Contribution : 4.7142 %
|
||
|
||
||T1||/||T2|| : 4.4958
|
||
|
||
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 | 49 | | 0.898981 |
|
||
| 5 2 | 2 1 | 50 | | 0.228485 |
|
||
| 5 2 | 3 1 | 51 | | 0.284263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.044686 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.067301 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.051161 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.195229
|
||
|
||
Printed all double excitations greater than 0.043424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3024 %
|
||
|
||
Double Excitation Contribution : 7.6976 %
|
||
|
||
||T1||/||T2|| : 3.4628
|
||
|
||
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 | 49 | | 0.335407 |
|
||
| 5 2 | 2 1 | 50 | | -0.784748 |
|
||
| 5 2 | 3 1 | 51 | | -0.388330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.100159 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.125502 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.063377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.192148
|
||
|
||
Printed all double excitations greater than 0.055489
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.2092935983 5.6951685162
|
||
2 0.5339043727 14.5282770182
|
||
3 0.6824708963 18.5709777709
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.162304290455154
|
||
@@ 6 2 -108.837693516011754
|
||
@@ 6 3 -108.689126992473930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2297 % / 1.0594 %
|
||
|
||
||T1||/||T2|| : 8.7507
|
||
|
||
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 | 33 | | 0.974740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.047897 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031114 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.025007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1792 % / 0.9312 %
|
||
|
||
||T1||/||T2|| : 9.4373
|
||
|
||
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 | 49 | | 0.839649 |
|
||
| 5 2 | 2 1 | 50 | | 0.336608 |
|
||
| 5 2 | 3 1 | 51 | | 0.386876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030328 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.021075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2248 % / 1.3830 %
|
||
|
||
||T1||/||T2|| : 7.8228
|
||
|
||
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 | 49 | | -0.474137 |
|
||
| 5 2 | 2 1 | 50 | | 0.733088 |
|
||
| 5 2 | 3 1 | 51 | | 0.371566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.033143 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.026246 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.031591 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.035756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.198386
|
||
|
||
|
||
Printed all double excitations greater than 0.025360
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.2535648737 6.8998512005
|
||
2 0.5672339571 15.4352211427
|
||
3 0.7041588591 19.1611372601
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.118033015057534
|
||
@@ 7 2 -108.804363931691228
|
||
@@ 7 3 -108.667439029647554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3143 %
|
||
|
||
Double Excitation Contribution : 5.6857 %
|
||
|
||
||T1||/||T2|| : 4.0728
|
||
|
||
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 | 33 | | 0.955471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.052444 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.133153 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.081370 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.194231
|
||
|
||
Printed all double excitations greater than 0.047689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2858 %
|
||
|
||
Double Excitation Contribution : 4.7142 %
|
||
|
||
||T1||/||T2|| : 4.4958
|
||
|
||
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 | 57 | | 0.898981 |
|
||
| 5 3 | 2 1 | 58 | | 0.228485 |
|
||
| 5 3 | 3 1 | 59 | | 0.284263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.044686 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.067301 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.051161 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.047583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.195229
|
||
|
||
Printed all double excitations greater than 0.043424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3024 %
|
||
|
||
Double Excitation Contribution : 7.6976 %
|
||
|
||
||T1||/||T2|| : 3.4628
|
||
|
||
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 | 57 | | 0.335407 |
|
||
| 5 3 | 2 1 | 58 | | -0.784748 |
|
||
| 5 3 | 3 1 | 59 | | -0.388330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.100159 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.125502 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.063377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.192148
|
||
|
||
Printed all double excitations greater than 0.055489
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.2092935983 5.6951685162
|
||
2 0.5339043727 14.5282770182
|
||
3 0.6824708963 18.5709777710
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.162304290455154
|
||
@@ 7 2 -108.837693516011740
|
||
@@ 7 3 -108.689126992473916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2297 % / 1.0594 %
|
||
|
||
||T1||/||T2|| : 8.7507
|
||
|
||
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 | 33 | | 0.974740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031114 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.025007 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.047897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1792 % / 0.9312 %
|
||
|
||
||T1||/||T2|| : 9.4373
|
||
|
||
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 | 57 | | 0.839649 |
|
||
| 5 3 | 2 1 | 58 | | 0.336608 |
|
||
| 5 3 | 3 1 | 59 | | 0.386876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030328 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.026298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.021075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2248 % / 1.3830 %
|
||
|
||
||T1||/||T2|| : 7.8228
|
||
|
||
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 | 57 | | -0.474137 |
|
||
| 5 3 | 2 1 | 58 | | 0.733088 |
|
||
| 5 3 | 3 1 | 59 | | 0.371566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.031591 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.033143 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.026246 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.035756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.198386
|
||
|
||
|
||
Printed all double excitations greater than 0.025360
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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 0.2405755290 6.5463931499
|
||
2 0.2607432642 7.0951851415
|
||
3 0.7540353419 20.5183453973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.131022359805328
|
||
@@ 8 2 -109.110854624587589
|
||
@@ 8 3 -108.617562546822711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1508 %
|
||
|
||
Double Excitation Contribution : 2.8492 %
|
||
|
||
||T1||/||T2|| : 5.8393
|
||
|
||
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 | 41 | | 0.685288 |
|
||
| 7 2 | 1 1 | 25 | | -0.685288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.006883 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008836 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.007047 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.006883 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008836 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.007047 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007383 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007383 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.012007 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008089 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009720 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007972 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010595 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025890 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.016177 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.014965 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010989 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008116 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.018934 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.022352 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.015745 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010989 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009187 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011790 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008452 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010595 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.018934 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.022352 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.015745 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010989 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009187 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025890 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.016177 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.014965 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010989 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008116 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011790 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008452 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009720 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007972 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.012007 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008089 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008569 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019771 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011022 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019771 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011022 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007717 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.006762 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008205 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.009887 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.011308 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007355 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.011308 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007355 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009369 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009369 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020536 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020536 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013966 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013966 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008175 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008569 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019771 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011022 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019771 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011022 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.011308 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007355 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007717 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.006762 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008205 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.009887 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011308 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007355 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020536 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009369 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009369 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013966 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013966 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020536 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008175 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010595 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.013325 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.013446 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.008812 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010989 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007067 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012195 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008661 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014483 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008778 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011790 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008452 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.007759 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007239 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.019621 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.009593 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010989 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008138 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007605 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010595 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.019621 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.009593 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010989 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008138 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011790 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.013325 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.013446 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.008812 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010989 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007067 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008452 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.007759 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014483 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008778 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007605 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012195 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008661 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.197130
|
||
|
||
Printed all double excitations greater than 0.006752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9552 %
|
||
|
||
Double Excitation Contribution : 4.0448 %
|
||
|
||
||T1||/||T2|| : 4.8707
|
||
|
||
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 | 41 | | 0.682640 |
|
||
| 7 2 | 1 1 | 25 | | 0.682640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.048903 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.049372 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.048903 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.049372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.195913
|
||
|
||
Printed all double excitations greater than 0.040223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8849 %
|
||
|
||
Double Excitation Contribution : 9.1151 %
|
||
|
||
||T1||/||T2|| : 3.1577
|
||
|
||
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 | 42 | | 0.660912 |
|
||
| 7 2 | 2 1 | 26 | | 0.660977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.068594 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.080724 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.080730 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.068588 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.092589 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.073469 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.073463 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.092583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.190667
|
||
|
||
Printed all double excitations greater than 0.060382
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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 0.1964839445 5.3466001036
|
||
2 0.2321392657 6.3168307499
|
||
3 0.7510950650 20.4383363927
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.175113944306986
|
||
@@ 8 2 -109.139458623032240
|
||
@@ 8 3 -108.620502823729296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0979 % / 0.5738 %
|
||
|
||
||T1||/||T2|| : 12.1604
|
||
|
||
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 | 41 | | 0.689908 |
|
||
| 7 2 | 1 1 | 25 | | 0.689908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003450 |
|
||
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003357 |
|
||
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003450 |
|
||
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003357 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003788 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004590 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003769 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003788 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004590 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003769 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003854 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003854 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005489 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004015 |
|
||
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003309 |
|
||
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003309 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.007191 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007030 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005284 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011910 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008682 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007621 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004184 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011910 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003549 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008682 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007621 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004184 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.007191 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.007030 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005284 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005489 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004015 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004299 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010020 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003450 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005617 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003793 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003896 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004168 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003329 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003978 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005041 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005485 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003606 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003966 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003689 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003564 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009997 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003486 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005114 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004020 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004587 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003402 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006190 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.008186 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004329 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009993 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006874 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003828 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004299 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003793 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003896 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010020 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003450 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005617 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005485 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003606 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004168 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003329 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003978 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005041 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003966 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003689 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003564 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009993 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005114 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004587 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004020 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003402 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006874 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009997 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003486 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006190 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.008186 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004329 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003828 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004692 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005252 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.005419 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005558 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.003652 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005680 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003590 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006666 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004099 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003351 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005817 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004192 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003891 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003463 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006571 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003774 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004692 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005252 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006571 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003351 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005817 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.005419 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003549 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005558 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.003652 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005680 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004192 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003891 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006666 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004099 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003774 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003590 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.199327
|
||
|
||
|
||
Printed all double excitations greater than 0.003278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1181 % / 0.9447 %
|
||
|
||
||T1||/||T2|| : 9.6485
|
||
|
||
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 | 41 | | -0.691230 |
|
||
| 7 2 | 1 1 | 25 | | 0.691230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.024411 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.024772 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.024411 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.024772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 2.0920 %
|
||
|
||
||T1||/||T2|| : 6.4834
|
||
|
||
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 | 42 | | 0.680642 |
|
||
| 7 2 | 2 1 | 26 | | 0.680625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.039342 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.039341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.197663
|
||
|
||
|
||
Printed all double excitations greater than 0.030488
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3715978887597231
|
||
Iter. 1: Coupled cluster CC3 energy : -109.4125007730554699
|
||
Iter. 2: Coupled cluster CC3 energy : -109.4049966856256191
|
||
Iter. 3: Coupled cluster CC3 energy : -109.4063779316446698
|
||
Iter. 4: Coupled cluster CC3 energy : -109.4066118235811587
|
||
Iter. 5: Coupled cluster CC3 energy : -109.4067041969829290
|
||
Iter. 6: Coupled cluster CC3 energy : -109.4067477390088925
|
||
Iter. 7: Coupled cluster CC3 energy : -109.4067633074890722
|
||
Iter. 8: Coupled cluster CC3 energy : -109.4067653227243255
|
||
Iter. 9: Coupled cluster CC3 energy : -109.4067660410747465
|
||
Iter. 10: Coupled cluster CC3 energy : -109.4067660637282557
|
||
Iter. 11: Coupled cluster CC3 energy : -109.4067662714626863
|
||
Iter. 12: Coupled cluster CC3 energy : -109.4067662785511175
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.406766278551
|
||
Final 2-norm of the CC vector function: 3.54657736D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8573436508
|
||
|
||
Total RSTAR energy: -109.3715978888
|
||
|
||
Total CC3 energy: -109.4067662786
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.601577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3935451971 10.7089095615
|
||
2 0.5200893134 14.1523501314
|
||
3 0.5355042365 14.5718115244
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -109.013221081480310
|
||
@@ 1 2 -108.886676965114347
|
||
@@ 1 3 -108.871262042091018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3816 %
|
||
|
||
Double Excitation Contribution : 98.6184 %
|
||
|
||
||T1||/||T2|| : 0.1184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.039772 |
|
||
| 2 2 | 1 1 | 82 | | -0.068271 |
|
||
| 3 3 | 1 1 | 97 | | -0.068271 |
|
||
| 5 5 | 1 2 | 140 | | 0.024092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.363123 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.363123 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.756744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9208
|
||
|
||
Printed all single excitations greater than 0.023508
|
||
|
||
Printed all double excitations greater than 0.198614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1127 %
|
||
|
||
Double Excitation Contribution : 98.8873 %
|
||
|
||
||T1||/||T2|| : 0.1061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | 0.039423 |
|
||
| 2 2 | 1 1 | 82 | | 0.063367 |
|
||
| 3 3 | 1 1 | 97 | | -0.063367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.396158 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.396158 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.489496 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.489496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8959
|
||
|
||
Printed all single excitations greater than 0.021097
|
||
|
||
Printed all double excitations greater than 0.198884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2551 %
|
||
|
||
Double Excitation Contribution : 87.7449 %
|
||
|
||
||T1||/||T2|| : 0.3737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.236882 |
|
||
| 3 3 | 1 1 | 97 | | 0.236882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.338725 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.338725 |
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.237258 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.237258 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.450965 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.450965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9279
|
||
|
||
Printed all single excitations greater than 0.070015
|
||
|
||
Printed all double excitations greater than 0.187345
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.535504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.395598 10.764782
|
||
2 0.523076 14.233609
|
||
3 0.537399 14.623365
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.537399
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.395544 10.763287
|
||
2 0.522995 14.231418
|
||
3 0.537349 14.622004
|
||
|
||
Converged root to diff. 0.000050 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.869417496400160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3972 %
|
||
|
||
Double Excitation Contribution : 98.6028 %
|
||
|
||
||T1||/||T2|| : 0.1190
|
||
|
||
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 | 55 | | 0.039607 |
|
||
| 2 2 | 1 1 | 82 | | -0.068734 |
|
||
| 3 3 | 1 1 | 97 | | -0.068734 |
|
||
| 5 5 | 1 2 | 140 | | 0.024349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.363199 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.363199 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.756446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9207
|
||
|
||
Printed all single excitations greater than 0.023641
|
||
|
||
Printed all double excitations greater than 0.198598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1864 %
|
||
|
||
Double Excitation Contribution : 98.8136 %
|
||
|
||
||T1||/||T2|| : 0.1096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | 0.038928 |
|
||
| 2 2 | 1 1 | 82 | | 0.066235 |
|
||
| 3 3 | 1 1 | 97 | | -0.066235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.386497 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.386497 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.496230 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.496230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8953
|
||
|
||
Printed all single excitations greater than 0.021784
|
||
|
||
Printed all double excitations greater than 0.198810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.1963 %
|
||
|
||
Double Excitation Contribution : 86.8037 %
|
||
|
||
||T1||/||T2|| : 0.3899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.246119 |
|
||
| 3 3 | 1 1 | 97 | | 0.246119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.345623 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.345623 |
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.231529 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.231529 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.443580 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.443580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9278
|
||
|
||
Printed all single excitations greater than 0.072653
|
||
|
||
Printed all double excitations greater than 0.186337
|
||
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= 0.522995
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.395976 10.775057
|
||
2 0.523621 14.248448
|
||
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= 0.523621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.395958 10.774568
|
||
2 0.523595 14.247756
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.883170865469324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3988 %
|
||
|
||
Double Excitation Contribution : 98.6012 %
|
||
|
||
||T1||/||T2|| : 0.1191
|
||
|
||
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 | 55 | | 0.039587 |
|
||
| 2 2 | 1 1 | 82 | | -0.068777 |
|
||
| 3 3 | 1 1 | 97 | | -0.068777 |
|
||
| 5 5 | 1 2 | 140 | | 0.024365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.363212 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.363212 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.756401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9207
|
||
|
||
Printed all single excitations greater than 0.023654
|
||
|
||
Printed all double excitations greater than 0.198596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2062 %
|
||
|
||
Double Excitation Contribution : 98.7938 %
|
||
|
||
||T1||/||T2|| : 0.1105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 57 | | 0.038847 |
|
||
| 2 2 | 1 1 | 82 | | 0.066957 |
|
||
| 3 3 | 1 1 | 97 | | -0.066957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.384729 |
|
||
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.384729 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.497256 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.497256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8950
|
||
|
||
Printed all single excitations greater than 0.021965
|
||
|
||
Printed all double excitations greater than 0.198790
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.395958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399653 10.875102
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.399653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399554 10.872430
|
||
|
||
Converged root to diff. 0.000098 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.007211816500003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4279 %
|
||
|
||
Double Excitation Contribution : 98.5721 %
|
||
|
||
||T1||/||T2|| : 0.1204
|
||
|
||
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 | 55 | | 0.039299 |
|
||
| 2 2 | 1 1 | 82 | | -0.069626 |
|
||
| 3 3 | 1 1 | 97 | | -0.069626 |
|
||
| 5 5 | 1 2 | 140 | | 0.024838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.363385 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.363385 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.755861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9205
|
||
|
||
Printed all single excitations greater than 0.023899
|
||
|
||
Printed all double excitations greater than 0.198567
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.615320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3957341320 10.7684735115
|
||
2 0.5260690471 14.3150669622
|
||
3 0.5635718550 15.3355702751
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -109.011032146526290
|
||
@@ 1 2 -108.880697231428201
|
||
@@ 1 3 -108.843194423597595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0751 % / 99.3966 %
|
||
|
||
||T1||/||T2|| : 0.0729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.046814 |
|
||
| 3 3 | 1 1 | 97 | | 0.046814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.955723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
|
||
Printed all single excitations greater than 0.014538
|
||
|
||
|
||
Printed all double excitations greater than 0.199471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4666 % / 1.6693 %
|
||
|
||
||T1||/||T2|| : 6.7690
|
||
|
||
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 | 55 | | 0.959477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049861 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.197853
|
||
|
||
|
||
Printed all double excitations greater than 0.029229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.7011 %
|
||
|
||
Double Excitation Contribution (+/-): 59.7310 % / 5.5679 %
|
||
|
||
||T1||/||T2|| : 0.7290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.394112 |
|
||
| 3 3 | 1 1 | 97 | | 0.394120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.736112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9233
|
||
|
||
|
||
Printed all single excitations greater than 0.117815
|
||
|
||
|
||
Printed all double excitations greater than 0.161615
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.563572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397313 10.811435
|
||
2 0.526401 14.324087
|
||
3 0.565358 15.384181
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.565358
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397259 10.809976
|
||
2 0.526396 14.323956
|
||
3 0.565322 15.383191
|
||
|
||
Converged root to diff. 0.000036 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.841444381080578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0751 % / 99.3939 %
|
||
|
||
||T1||/||T2|| : 0.0731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.046944 |
|
||
| 3 3 | 1 1 | 97 | | 0.046944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.955631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.014575
|
||
|
||
|
||
Printed all double excitations greater than 0.199468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4639 % / 1.6599 %
|
||
|
||
||T1||/||T2|| : 6.7887
|
||
|
||
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 | 55 | | 0.959621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049713 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.197865
|
||
|
||
|
||
Printed all double excitations greater than 0.029146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.1544 %
|
||
|
||
Double Excitation Contribution (+/-): 57.4774 % / 5.3682 %
|
||
|
||
||T1||/||T2|| : 0.7689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.408483 |
|
||
| 3 3 | 1 1 | 97 | | 0.408490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.722044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9247
|
||
|
||
|
||
Printed all single excitations greater than 0.121909
|
||
|
||
|
||
Printed all double excitations greater than 0.158550
|
||
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= 0.526396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398414 10.841408
|
||
2 0.526637 14.330523
|
||
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= 0.526637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398407 10.841216
|
||
2 0.526636 14.330506
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.880129868239294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0750 % / 99.3910 %
|
||
|
||
||T1||/||T2|| : 0.0733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.047086 |
|
||
| 3 3 | 1 1 | 97 | | 0.047086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.955559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.014615
|
||
|
||
|
||
Printed all double excitations greater than 0.199465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4620 % / 1.6536 %
|
||
|
||
||T1||/||T2|| : 6.8021
|
||
|
||
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 | 55 | | 0.959698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049604 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.197873
|
||
|
||
|
||
Printed all double excitations greater than 0.029090
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.398407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402012 10.939294
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401914 10.936644
|
||
|
||
Converged root to diff. 0.000097 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.004851994219052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0750 % / 99.3799 %
|
||
|
||
||T1||/||T2|| : 0.0740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.047633 |
|
||
| 3 3 | 1 1 | 97 | | 0.047633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.955330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.014766
|
||
|
||
|
||
Printed all double excitations greater than 0.199454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.618042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4038390715 10.9890201333
|
||
2 0.5246739656 14.2771048626
|
||
3 0.5403668430 14.7041297779
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.002927207060395
|
||
@@ 2 2 -108.882092312963152
|
||
@@ 2 3 -108.866399435597870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.2062 %
|
||
|
||
Double Excitation Contribution : 60.7938 %
|
||
|
||
||T1||/||T2|| : 0.8031
|
||
|
||
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 | 97 | | 0.608366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.572384 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.216674 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.401210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.125230
|
||
|
||
Printed all double excitations greater than 0.155941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.6488 %
|
||
|
||
Double Excitation Contribution : 60.3512 %
|
||
|
||
||T1||/||T2|| : 0.8105
|
||
|
||
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 | 97 | | 0.613100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.478968 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.535906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.125935
|
||
|
||
Printed all double excitations greater than 0.155372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7726 %
|
||
|
||
Double Excitation Contribution : 11.2274 %
|
||
|
||
||T1||/||T2|| : 2.8119
|
||
|
||
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 | 46 | | 0.916966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.075015 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.135481 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.076074 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.174883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.188438
|
||
|
||
Printed all double excitations greater than 0.067015
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405886 11.044726
|
||
2 0.527123 14.343757
|
||
3 0.541726 14.741111
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.541726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405847 11.043669
|
||
2 0.527094 14.342969
|
||
3 0.541706 14.740564
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.865060493120552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.2744 %
|
||
|
||
Double Excitation Contribution : 59.7256 %
|
||
|
||
||T1||/||T2|| : 0.8212
|
||
|
||
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 | 97 | | 0.616746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.567467 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.215246 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.395963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.126924
|
||
|
||
Printed all double excitations greater than 0.154565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.8625 %
|
||
|
||
Double Excitation Contribution : 60.1375 %
|
||
|
||
||T1||/||T2|| : 0.8142
|
||
|
||
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 | 97 | | 0.614825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.467315 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.541453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.126274
|
||
|
||
Printed all double excitations greater than 0.155097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5703 %
|
||
|
||
Double Excitation Contribution : 10.4297 %
|
||
|
||
||T1||/||T2|| : 2.9305
|
||
|
||
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 | 46 | | 0.922897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.075044 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.128694 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.069126 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.161472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.189283
|
||
|
||
Printed all double excitations greater than 0.064590
|
||
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= 0.527094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406220 11.053812
|
||
2 0.527529 14.354805
|
||
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= 0.527529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406208 11.053480
|
||
2 0.527520 14.354555
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.879246080969608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.4636 %
|
||
|
||
Double Excitation Contribution : 59.5364 %
|
||
|
||
||T1||/||T2|| : 0.8244
|
||
|
||
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 | 97 | | 0.618222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.566623 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.215008 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.394980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.127222
|
||
|
||
Printed all double excitations greater than 0.154320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.8744 %
|
||
|
||
Double Excitation Contribution : 60.1256 %
|
||
|
||
||T1||/||T2|| : 0.8144
|
||
|
||
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 | 97 | | 0.614910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.465480 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.542407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9429
|
||
|
||
Printed all single excitations greater than 0.126292
|
||
|
||
Printed all double excitations greater than 0.155081
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409068 11.131295
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.409068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409007 11.129653
|
||
|
||
Converged root to diff. 0.000060 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.997759055750990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.9810 %
|
||
|
||
Double Excitation Contribution : 58.0190 %
|
||
|
||
||T1||/||T2|| : 0.8506
|
||
|
||
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 | 97 | | 0.629916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.559584 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.213029 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.387317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.129585
|
||
|
||
Printed all double excitations greater than 0.152340
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.545809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3726162375 10.1394036018
|
||
2 0.4225651625 11.4985829899
|
||
3 0.4750308726 12.9262475869
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.034150041038473
|
||
@@ 2 2 -108.984201116074885
|
||
@@ 2 3 -108.931735405915916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1726 % / 7.8004 %
|
||
|
||
||T1||/||T2|| : 3.3974
|
||
|
||
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 | 97 | | 0.938154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.176968 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.163418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.191861
|
||
|
||
|
||
Printed all double excitations greater than 0.056473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6603 %
|
||
|
||
Double Excitation Contribution (+/-): 19.0075 % / 75.3322 %
|
||
|
||
||T1||/||T2|| : 0.2449
|
||
|
||
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 | 46 | | -0.049827 |
|
||
| 2 1 | 1 3 | 31 | | 0.151319 |
|
||
| 6 5 | 1 2 | 97 | | 0.151269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.591438 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.416694 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.557146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
|
||
Printed all single excitations greater than 0.047583
|
||
|
||
|
||
Printed all double excitations greater than 0.194257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.8054 %
|
||
|
||
Double Excitation Contribution (+/-): 30.1178 % / 40.0768 %
|
||
|
||
||T1||/||T2|| : 0.6516
|
||
|
||
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 | 97 | | 0.523903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.527927 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.408634 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.435851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.109189
|
||
|
||
|
||
Printed all double excitations greater than 0.167564
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373310 10.158287
|
||
2 0.425411 11.576030
|
||
3 0.478026 13.007758
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373283 10.157539
|
||
2 0.425294 11.572851
|
||
3 0.477903 13.004405
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.477903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373283 10.157551
|
||
2 0.425299 11.572977
|
||
3 0.477908 13.004541
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.928858187528704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3255 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1733 % / 7.5011 %
|
||
|
||
||T1||/||T2|| : 3.4685
|
||
|
||
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 | 97 | | 0.939700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.173676 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.158333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.192172
|
||
|
||
|
||
Printed all double excitations greater than 0.055406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6078 %
|
||
|
||
Double Excitation Contribution (+/-): 18.6982 % / 75.6940 %
|
||
|
||
||T1||/||T2|| : 0.2437
|
||
|
||
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 | 46 | | -0.051157 |
|
||
| 2 1 | 1 3 | 31 | | 0.154054 |
|
||
| 6 5 | 1 2 | 97 | | 0.146275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.591072 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.413174 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.561766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
|
||
Printed all single excitations greater than 0.047362
|
||
|
||
|
||
Printed all double excitations greater than 0.194311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5387 %
|
||
|
||
Double Excitation Contribution (+/-): 30.6213 % / 40.8400 %
|
||
|
||
||T1||/||T2|| : 0.6319
|
||
|
||
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 | 97 | | 0.511860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.532209 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.416404 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.437224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.106843
|
||
|
||
|
||
Printed all double excitations greater than 0.169070
|
||
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= 0.425299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373764 10.170647
|
||
2 0.427318 11.627920
|
||
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= 0.427318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373762 10.170582
|
||
2 0.427243 11.625865
|
||
|
||
Converged root to diff. 0.000076 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.979523591350301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1740 % / 7.2959 %
|
||
|
||
||T1||/||T2|| : 3.5195
|
||
|
||
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 | 97 | | 0.940757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.171342 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.154811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.192385
|
||
|
||
|
||
Printed all double excitations greater than 0.054662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5809 %
|
||
|
||
Double Excitation Contribution (+/-): 18.4826 % / 75.9365 %
|
||
|
||
||T1||/||T2|| : 0.2431
|
||
|
||
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 | 46 | | -0.052137 |
|
||
| 2 1 | 1 3 | 31 | | 0.155944 |
|
||
| 6 5 | 1 2 | 97 | | 0.142960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.590859 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.410700 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.564844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9404
|
||
|
||
|
||
Printed all single excitations greater than 0.047248
|
||
|
||
|
||
Printed all double excitations greater than 0.194339
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374216 10.182935
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.374216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374216 10.182937
|
||
|
||
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 -109.032550208040135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1752 % / 7.1084 %
|
||
|
||
||T1||/||T2|| : 3.5678
|
||
|
||
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 | 97 | | 0.941723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.169145 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.151597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.192579
|
||
|
||
|
||
Printed all double excitations greater than 0.053976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.618042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4038390715 10.9890201333
|
||
2 0.5246739656 14.2771048626
|
||
3 0.5403668430 14.7041297779
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.002927207060395
|
||
@@ 3 2 -108.882092312963152
|
||
@@ 3 3 -108.866399435597870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.2062 %
|
||
|
||
Double Excitation Contribution : 60.7938 %
|
||
|
||
||T1||/||T2|| : 0.8031
|
||
|
||
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 | 97 | | 0.608366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.216674 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.572384 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.401210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.125230
|
||
|
||
Printed all double excitations greater than 0.155941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.6488 %
|
||
|
||
Double Excitation Contribution : 60.3512 %
|
||
|
||
||T1||/||T2|| : 0.8105
|
||
|
||
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 | 97 | | 0.613100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.535906 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.478968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.125935
|
||
|
||
Printed all double excitations greater than 0.155372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7726 %
|
||
|
||
Double Excitation Contribution : 11.2274 %
|
||
|
||
||T1||/||T2|| : 2.8119
|
||
|
||
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 | 54 | | 0.916966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.075015 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.076074 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.135481 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.174883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.188438
|
||
|
||
Printed all double excitations greater than 0.067015
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405886 11.044726
|
||
2 0.527123 14.343757
|
||
3 0.541726 14.741111
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.541726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405847 11.043669
|
||
2 0.527094 14.342969
|
||
3 0.541706 14.740564
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.865060493120552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.2744 %
|
||
|
||
Double Excitation Contribution : 59.7256 %
|
||
|
||
||T1||/||T2|| : 0.8212
|
||
|
||
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 | 97 | | 0.616746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.215246 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.567467 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.395963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.126924
|
||
|
||
Printed all double excitations greater than 0.154565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.8625 %
|
||
|
||
Double Excitation Contribution : 60.1375 %
|
||
|
||
||T1||/||T2|| : 0.8142
|
||
|
||
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 | 97 | | 0.614825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.541453 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.467315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.126274
|
||
|
||
Printed all double excitations greater than 0.155097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5703 %
|
||
|
||
Double Excitation Contribution : 10.4297 %
|
||
|
||
||T1||/||T2|| : 2.9305
|
||
|
||
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 | 54 | | 0.922897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.075044 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.069126 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.128694 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.161472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.189283
|
||
|
||
Printed all double excitations greater than 0.064590
|
||
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= 0.527094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406220 11.053812
|
||
2 0.527529 14.354805
|
||
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= 0.527529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406208 11.053480
|
||
2 0.527520 14.354555
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.879246080969622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.4636 %
|
||
|
||
Double Excitation Contribution : 59.5364 %
|
||
|
||
||T1||/||T2|| : 0.8244
|
||
|
||
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 | 97 | | 0.618222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.215008 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.566623 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.394980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.127222
|
||
|
||
Printed all double excitations greater than 0.154320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.8744 %
|
||
|
||
Double Excitation Contribution : 60.1256 %
|
||
|
||
||T1||/||T2|| : 0.8144
|
||
|
||
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 | 97 | | 0.614910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.542407 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.465480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9429
|
||
|
||
Printed all single excitations greater than 0.126292
|
||
|
||
Printed all double excitations greater than 0.155081
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409068 11.131295
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.409068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409007 11.129653
|
||
|
||
Converged root to diff. 0.000060 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.997759055750990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.9810 %
|
||
|
||
Double Excitation Contribution : 58.0190 %
|
||
|
||
||T1||/||T2|| : 0.8506
|
||
|
||
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 | 97 | | 0.629916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.213029 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.559584 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.387317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.129585
|
||
|
||
Printed all double excitations greater than 0.152340
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.545809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3726162375 10.1394036018
|
||
2 0.4225651625 11.4985829899
|
||
3 0.4750308726 12.9262475869
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.034150041038473
|
||
@@ 3 2 -108.984201116074885
|
||
@@ 3 3 -108.931735405915916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1726 % / 7.8004 %
|
||
|
||
||T1||/||T2|| : 3.3974
|
||
|
||
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 | 97 | | 0.938154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.176968 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.163418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.191861
|
||
|
||
|
||
Printed all double excitations greater than 0.056473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6603 %
|
||
|
||
Double Excitation Contribution (+/-): 19.0075 % / 75.3322 %
|
||
|
||
||T1||/||T2|| : 0.2449
|
||
|
||
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 | 54 | | -0.049827 |
|
||
| 3 1 | 1 3 | 31 | | 0.151319 |
|
||
| 7 5 | 1 2 | 97 | | 0.151269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.591438 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.416694 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.557146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
|
||
Printed all single excitations greater than 0.047583
|
||
|
||
|
||
Printed all double excitations greater than 0.194257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.8054 %
|
||
|
||
Double Excitation Contribution (+/-): 30.1178 % / 40.0768 %
|
||
|
||
||T1||/||T2|| : 0.6516
|
||
|
||
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 | 97 | | 0.523903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.408634 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.527927 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.435851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.109189
|
||
|
||
|
||
Printed all double excitations greater than 0.167564
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373310 10.158287
|
||
2 0.425411 11.576030
|
||
3 0.478026 13.007758
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373283 10.157539
|
||
2 0.425294 11.572851
|
||
3 0.477903 13.004405
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.477903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373283 10.157551
|
||
2 0.425299 11.572977
|
||
3 0.477908 13.004541
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.928858187528704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3255 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1733 % / 7.5011 %
|
||
|
||
||T1||/||T2|| : 3.4685
|
||
|
||
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 | 97 | | 0.939700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.173676 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.158333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.192172
|
||
|
||
|
||
Printed all double excitations greater than 0.055406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6078 %
|
||
|
||
Double Excitation Contribution (+/-): 18.6982 % / 75.6940 %
|
||
|
||
||T1||/||T2|| : 0.2437
|
||
|
||
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 | 54 | | -0.051157 |
|
||
| 3 1 | 1 3 | 31 | | 0.154054 |
|
||
| 7 5 | 1 2 | 97 | | 0.146275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.591072 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.413174 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.561766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
|
||
Printed all single excitations greater than 0.047362
|
||
|
||
|
||
Printed all double excitations greater than 0.194311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5387 %
|
||
|
||
Double Excitation Contribution (+/-): 30.6213 % / 40.8400 %
|
||
|
||
||T1||/||T2|| : 0.6319
|
||
|
||
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 | 97 | | 0.511860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.416404 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.532209 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.437224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.106843
|
||
|
||
|
||
Printed all double excitations greater than 0.169070
|
||
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= 0.425299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373764 10.170647
|
||
2 0.427318 11.627920
|
||
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= 0.427318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373762 10.170582
|
||
2 0.427243 11.625865
|
||
|
||
Converged root to diff. 0.000076 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.979523591350301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1740 % / 7.2959 %
|
||
|
||
||T1||/||T2|| : 3.5195
|
||
|
||
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 | 97 | | 0.940757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.171342 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.154811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.192385
|
||
|
||
|
||
Printed all double excitations greater than 0.054662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5809 %
|
||
|
||
Double Excitation Contribution (+/-): 18.4826 % / 75.9365 %
|
||
|
||
||T1||/||T2|| : 0.2431
|
||
|
||
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 | 54 | | -0.052137 |
|
||
| 3 1 | 1 3 | 31 | | 0.155944 |
|
||
| 7 5 | 1 2 | 97 | | 0.142960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.590859 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.410700 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.564844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9404
|
||
|
||
|
||
Printed all single excitations greater than 0.047248
|
||
|
||
|
||
Printed all double excitations greater than 0.194339
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374216 10.182935
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.374216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374216 10.182937
|
||
|
||
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 -109.032550208040135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1752 % / 7.1084 %
|
||
|
||
||T1||/||T2|| : 3.5678
|
||
|
||
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 | 97 | | 0.941723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.169145 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.151597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.192579
|
||
|
||
|
||
Printed all double excitations greater than 0.053976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.625990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4617117299 12.5638152758
|
||
2 0.5189358750 14.1209634748
|
||
3 0.5347788899 14.5520738412
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.945054548679309
|
||
@@ 4 2 -108.887830403555839
|
||
@@ 4 3 -108.871987388622330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0294 %
|
||
|
||
Double Excitation Contribution : 99.9706 %
|
||
|
||
||T1||/||T2|| : 0.0171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 43 | | -0.011503 |
|
||
| 2 3 | 11 1 | 50 | | -0.003655 |
|
||
| 3 2 | 4 1 | 28 | | 0.011503 |
|
||
| 3 2 | 11 1 | 35 | | 0.003655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482567 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482567 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482567 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.003429
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5796 %
|
||
|
||
Double Excitation Contribution : 99.4204 %
|
||
|
||
||T1||/||T2|| : 0.0764
|
||
|
||
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 | 40 | | -0.045512 |
|
||
| 3 2 | 1 1 | 25 | | -0.045512 |
|
||
| 4 1 | 1 3 | 17 | | -0.028931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.584326 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.213097 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.498453 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.213097 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.498453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.015227
|
||
|
||
Printed all double excitations greater than 0.199420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7445 %
|
||
|
||
Double Excitation Contribution : 93.2555 %
|
||
|
||
||T1||/||T2|| : 0.2689
|
||
|
||
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 | 40 | | 0.175642 |
|
||
| 3 2 | 1 1 | 25 | | 0.175642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.360411 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.594538 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.594538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.051940
|
||
|
||
Printed all double excitations greater than 0.193138
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.534779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.464305 12.634395
|
||
2 0.523108 14.234495
|
||
3 0.537419 14.623919
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.537419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.464232 12.632403
|
||
2 0.522993 14.231371
|
||
3 0.537345 14.621903
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.869421212327580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0295 %
|
||
|
||
Double Excitation Contribution : 99.9705 %
|
||
|
||
||T1||/||T2|| : 0.0172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 43 | | -0.011521 |
|
||
| 2 3 | 11 1 | 50 | | -0.003657 |
|
||
| 3 2 | 4 1 | 28 | | 0.011521 |
|
||
| 3 2 | 11 1 | 35 | | 0.003657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482490 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482490 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482490 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.003434
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6355 %
|
||
|
||
Double Excitation Contribution : 99.3645 %
|
||
|
||
||T1||/||T2|| : 0.0800
|
||
|
||
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 | 40 | | -0.048491 |
|
||
| 3 2 | 1 1 | 25 | | -0.048491 |
|
||
| 4 1 | 1 3 | 17 | | -0.028457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.565083 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.219135 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.506365 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.219135 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.506365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.015944
|
||
|
||
Printed all double excitations greater than 0.199363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5447 %
|
||
|
||
Double Excitation Contribution : 92.4553 %
|
||
|
||
||T1||/||T2|| : 0.2857
|
||
|
||
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 | 40 | | 0.186100 |
|
||
| 3 2 | 1 1 | 25 | | 0.186100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.349782 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.596449 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.596449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.054935
|
||
|
||
Printed all double excitations greater than 0.192307
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.522993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.464630 12.643222
|
||
2 0.523620 14.248432
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.464613 12.642753
|
||
2 0.523593 14.247702
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.883172830246451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0295 %
|
||
|
||
Double Excitation Contribution : 99.9705 %
|
||
|
||
||T1||/||T2|| : 0.0172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 43 | | -0.011522 |
|
||
| 2 3 | 11 1 | 50 | | -0.003658 |
|
||
| 3 2 | 4 1 | 28 | | 0.011522 |
|
||
| 3 2 | 11 1 | 35 | | 0.003658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482483 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482483 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482483 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.003434
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6454 %
|
||
|
||
Double Excitation Contribution : 99.3546 %
|
||
|
||
||T1||/||T2|| : 0.0806
|
||
|
||
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 | 40 | | -0.048984 |
|
||
| 3 2 | 1 1 | 25 | | -0.048984 |
|
||
| 4 1 | 1 3 | 17 | | -0.028404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.562591 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.219643 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.507443 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.219643 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.507443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.016067
|
||
|
||
Printed all double excitations greater than 0.199354
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.464613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466201 12.685971
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.466201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466159 12.684824
|
||
|
||
Converged root to diff. 0.000042 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.940607561828870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0296 %
|
||
|
||
Double Excitation Contribution : 99.9704 %
|
||
|
||
||T1||/||T2|| : 0.0172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 43 | | -0.011537 |
|
||
| 2 3 | 11 1 | 50 | | -0.003661 |
|
||
| 3 2 | 4 1 | 28 | | 0.011537 |
|
||
| 3 2 | 11 1 | 35 | | 0.003661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482440 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482440 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482440 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.003439
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3955624521 10.7638018642
|
||
2 0.4471172976 12.1666805730
|
||
3 0.5128422723 13.9551481095
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.011203826412498
|
||
@@ 4 2 -108.959648980911282
|
||
@@ 4 3 -108.893924006294512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0751 % / 99.3970 %
|
||
|
||
||T1||/||T2|| : 0.0729
|
||
|
||
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 | 40 | | -0.046792 |
|
||
| 3 2 | 1 1 | 25 | | -0.046792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483133 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472601 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483133 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.014532
|
||
|
||
|
||
Printed all double excitations greater than 0.199471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2190 % / 97.8527 %
|
||
|
||
||T1||/||T2|| : 0.1402
|
||
|
||
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 | 40 | | 0.093165 |
|
||
| 3 2 | 1 1 | 25 | | -0.093165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.469288 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.469209 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.469288 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.469209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
|
||
Printed all single excitations greater than 0.027773
|
||
|
||
|
||
Printed all double excitations greater than 0.198062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7528 % / 97.2365 %
|
||
|
||
||T1||/||T2|| : 0.1432
|
||
|
||
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 | 40 | | 0.093746 |
|
||
| 3 2 | 1 1 | 25 | | -0.093746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.886578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8964
|
||
|
||
|
||
Printed all single excitations greater than 0.028360
|
||
|
||
|
||
Printed all double excitations greater than 0.197979
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.512842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398810 10.852178
|
||
2 0.450983 12.271885
|
||
3 0.517789 14.089745
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517789
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398666 10.848266
|
||
2 0.450814 12.267281
|
||
3 0.517572 14.083856
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398673 10.848438
|
||
2 0.450822 12.267481
|
||
3 0.517582 14.084110
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.889184751111486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0750 % / 99.3888 %
|
||
|
||
||T1||/||T2|| : 0.0734
|
||
|
||
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 | 40 | | -0.047197 |
|
||
| 3 2 | 1 1 | 25 | | -0.047197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483118 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472408 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483118 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.014645
|
||
|
||
|
||
Printed all double excitations greater than 0.199463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2160 % / 97.7774 %
|
||
|
||
||T1||/||T2|| : 0.1431
|
||
|
||
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 | 40 | | 0.095070 |
|
||
| 3 2 | 1 1 | 25 | | -0.095070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.471585 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.468120 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.471585 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.468120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.028330
|
||
|
||
|
||
Printed all double excitations greater than 0.197983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7685 % / 97.0016 %
|
||
|
||
||T1||/||T2|| : 0.1510
|
||
|
||
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 | 40 | | 0.099100 |
|
||
| 3 2 | 1 1 | 25 | | -0.099100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.198149 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.886210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9188
|
||
|
||
|
||
Printed all single excitations greater than 0.029866
|
||
|
||
|
||
Printed all double excitations greater than 0.197758
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.450822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400573 10.900153
|
||
2 0.453053 12.328205
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.453053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400511 10.898458
|
||
2 0.452982 12.326269
|
||
|
||
Converged root to diff. 0.000071 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.953784228780250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5405 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0750 % / 99.3844 %
|
||
|
||
||T1||/||T2|| : 0.0737
|
||
|
||
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 | 40 | | -0.047409 |
|
||
| 3 2 | 1 1 | 25 | | -0.047409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483122 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472298 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483122 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.014704
|
||
|
||
|
||
Printed all double excitations greater than 0.199459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2145 % / 97.7323 %
|
||
|
||
||T1||/||T2|| : 0.1448
|
||
|
||
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 | 40 | | 0.096189 |
|
||
| 3 2 | 1 1 | 25 | | -0.096189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.472854 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.467455 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.472854 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.467455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
|
||
Printed all single excitations greater than 0.028658
|
||
|
||
|
||
Printed all double excitations greater than 0.197936
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.400511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401954 10.937718
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.401954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401915 10.936657
|
||
|
||
Converged root to diff. 0.000039 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -109.004851512933058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0750 % / 99.3813 %
|
||
|
||
||T1||/||T2|| : 0.0739
|
||
|
||
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 | 40 | | -0.047559 |
|
||
| 3 2 | 1 1 | 25 | | -0.047559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483121 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472223 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483121 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.014747
|
||
|
||
|
||
Printed all double excitations greater than 0.199456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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= 0.574330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2477590400 6.7418664298
|
||
2 0.3876010320 10.5471606016
|
||
3 0.5586145811 15.2006759926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.159007238518214
|
||
@@ 5 2 -109.019165246562139
|
||
@@ 5 3 -108.848151697412803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7592 %
|
||
|
||
Double Excitation Contribution : 4.2408 %
|
||
|
||
||T1||/||T2|| : 4.7519
|
||
|
||
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 | 85 | | 0.684020 |
|
||
| 7 3 | 1 1 | 101 | | -0.684020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.060782 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056800 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.060782 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.195713
|
||
|
||
Printed all double excitations greater than 0.041187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2176 %
|
||
|
||
Double Excitation Contribution : 3.7824 %
|
||
|
||
||T1||/||T2|| : 5.0436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 3 | 58 | | -0.250348 |
|
||
| 5 1 | 3 3 | 59 | | -0.214854 |
|
||
| 6 2 | 1 1 | 85 | | 0.634587 |
|
||
| 7 3 | 1 1 | 101 | | 0.634587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056372 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.056372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.196181
|
||
|
||
Printed all double excitations greater than 0.038897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4283 %
|
||
|
||
Double Excitation Contribution : 7.5717 %
|
||
|
||
||T1||/||T2|| : 3.4939
|
||
|
||
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 | 57 | | 0.922948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072092 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.056083 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.091549 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.091549 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057262 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
Printed all single excitations greater than 0.192279
|
||
|
||
Printed all double excitations greater than 0.055033
|
||
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= 0.558615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248031 6.749268
|
||
2 0.388359 10.567787
|
||
3 0.558743 15.204170
|
||
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= 0.558743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248029 6.749211
|
||
2 0.388353 10.567635
|
||
3 0.558742 15.204147
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.848024141841876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7601 %
|
||
|
||
Double Excitation Contribution : 4.2399 %
|
||
|
||
||T1||/||T2|| : 4.7524
|
||
|
||
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 | 85 | | 0.684009 |
|
||
| 7 3 | 1 1 | 101 | | -0.684009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.060694 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056756 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.060694 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.195714
|
||
|
||
Printed all double excitations greater than 0.041182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2142 %
|
||
|
||
Double Excitation Contribution : 3.7858 %
|
||
|
||
||T1||/||T2|| : 5.0413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 3 | 58 | | -0.251023 |
|
||
| 5 1 | 3 3 | 59 | | -0.215401 |
|
||
| 6 2 | 1 1 | 85 | | 0.634225 |
|
||
| 7 3 | 1 1 | 101 | | 0.634225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056346 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.056346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.196178
|
||
|
||
Printed all double excitations greater than 0.038914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4409 %
|
||
|
||
Double Excitation Contribution : 7.5591 %
|
||
|
||
||T1||/||T2|| : 3.4970
|
||
|
||
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 | 57 | | 0.922946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072000 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.056029 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.091446 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.091446 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057209 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
Printed all single excitations greater than 0.192292
|
||
|
||
Printed all double excitations greater than 0.054988
|
||
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= 0.388353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250696 6.821784
|
||
2 0.395509 10.762342
|
||
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= 0.395509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250593 6.818991
|
||
2 0.395242 10.755085
|
||
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= 0.395242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250597 6.819091
|
||
2 0.395251 10.755333
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.011515057403031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7703 %
|
||
|
||
Double Excitation Contribution : 4.2297 %
|
||
|
||
||T1||/||T2|| : 4.7584
|
||
|
||
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 | 85 | | 0.683914 |
|
||
| 7 3 | 1 1 | 101 | | -0.683914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.059773 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056357 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.059773 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.195725
|
||
|
||
Printed all double excitations greater than 0.041132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1839 %
|
||
|
||
Double Excitation Contribution : 3.8161 %
|
||
|
||
||T1||/||T2|| : 5.0204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 3 | 58 | | -0.257239 |
|
||
| 5 1 | 3 3 | 59 | | -0.220497 |
|
||
| 6 2 | 1 1 | 85 | | 0.630791 |
|
||
| 7 3 | 1 1 | 101 | | 0.630791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056070 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.056070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.196147
|
||
|
||
Printed all double excitations greater than 0.039070
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252537 6.871886
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.252537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252514 6.871255
|
||
|
||
Converged root to diff. 0.000023 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.154252309237577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7797 %
|
||
|
||
Double Excitation Contribution : 4.2203 %
|
||
|
||
||T1||/||T2|| : 4.7640
|
||
|
||
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 | 85 | | 0.683854 |
|
||
| 7 3 | 1 1 | 101 | | -0.683854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.059094 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056032 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.059094 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195734
|
||
|
||
Printed all double excitations greater than 0.041087
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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= 0.522596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1462582508 3.9798894555
|
||
2 0.1919600352 5.2234982717
|
||
3 0.5137803975 13.9806757960
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.260508027785278
|
||
@@ 5 2 -109.214806243316531
|
||
@@ 5 3 -108.892985881049682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1711 % / 0.5031 %
|
||
|
||
||T1||/||T2|| : 12.1381
|
||
|
||
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 | 85 | | 0.688384 |
|
||
| 7 3 | 1 1 | 101 | | 0.688384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003311 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003806 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004722 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003797 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004015 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003806 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004722 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003797 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004015 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003311 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005084 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008180 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004634 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003694 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004178 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004116 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010688 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004536 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003694 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004178 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004116 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004536 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003885 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003343 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003872 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008180 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008939 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004823 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004634 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004079 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010688 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005084 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007087 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005495 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003329 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004324 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010674 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004088 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003310 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005780 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010674 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003310 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005780 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006407 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003758 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005059 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003663 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004068 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005482 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004189 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004486 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006407 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003780 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003758 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011219 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003942 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005332 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004208 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004053 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007133 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009124 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010924 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007180 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006857 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003933 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003691 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010924 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007180 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003322 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004062 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004324 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010674 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003310 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005780 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010674 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004088 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003310 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005780 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005059 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003663 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004068 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005482 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006407 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003758 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004189 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004486 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006407 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003780 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003758 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010924 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007180 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005332 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004208 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006857 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003933 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003691 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007180 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011219 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003942 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004053 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007133 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009124 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010924 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003322 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004062 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003872 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008939 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004823 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004079 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007087 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005495 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003885 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003329 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.003284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1141 % / 0.6035 %
|
||
|
||
||T1||/||T2|| : 11.7621
|
||
|
||
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 | 85 | | -0.691779 |
|
||
| 7 3 | 1 1 | 101 | | 0.691779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.003682 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004611 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003654 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003903 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003682 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004611 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003654 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003903 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004658 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007909 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012307 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007124 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005653 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004133 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003639 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009804 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007025 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003999 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005059 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004124 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003976 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004214 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010111 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004362 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004133 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003639 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003999 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004362 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005059 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003976 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004214 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005395 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007909 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004398 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012307 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004353 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007124 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005653 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010111 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004658 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009804 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007025 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004124 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004385 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010782 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004101 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003546 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005807 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003874 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004452 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003763 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004029 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005253 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004508 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004285 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006022 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003737 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003616 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.011374 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003891 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005156 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004040 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004823 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.004350 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.007361 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003391 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009350 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010777 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.007099 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003474 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004048 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004385 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003874 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010782 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004101 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003546 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005807 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004452 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003763 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004029 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005253 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004508 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004285 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006022 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003737 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003616 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003474 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005156 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004823 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004040 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003391 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007099 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011374 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003891 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004350 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007361 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009350 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010777 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004048 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005104 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005697 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006861 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005766 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004722 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006326 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004359 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005104 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005697 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005395 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006861 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004398 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004353 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005766 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004722 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006326 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199281
|
||
|
||
|
||
Printed all double excitations greater than 0.003389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3734 % / 2.0594 %
|
||
|
||
||T1||/||T2|| : 6.3328
|
||
|
||
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 | 57 | | 0.872257 |
|
||
| 5 1 | 2 3 | 58 | | 0.307664 |
|
||
| 5 1 | 3 3 | 59 | | 0.328759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043613 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043613 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.044520 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.044520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.197552
|
||
|
||
|
||
Printed all double excitations greater than 0.031195
|
||
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= 0.513780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146309 3.981267
|
||
2 0.192059 5.226199
|
||
3 0.513824 13.981849
|
||
|
||
Converged root to diff. -0.000043 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.892942751107881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1711 % / 0.5031 %
|
||
|
||
||T1||/||T2|| : 12.1382
|
||
|
||
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 | 85 | | 0.688384 |
|
||
| 7 3 | 1 1 | 101 | | 0.688384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003311 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003806 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004722 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003797 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004015 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003806 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004722 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003797 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004015 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003311 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005084 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008180 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004634 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003694 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004178 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004115 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010688 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004536 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003694 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004178 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004115 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004536 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003885 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003343 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003872 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008180 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008939 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004823 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004634 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004079 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010688 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005084 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007087 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005495 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003329 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004324 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010674 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004088 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003310 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005780 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010674 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003310 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005780 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006407 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003758 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005059 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003663 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004068 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005482 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004189 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004485 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006407 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003780 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003758 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011218 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003942 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005332 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004208 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004054 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007133 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009123 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010924 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007180 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006857 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003933 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003691 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010924 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007180 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003322 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004062 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004324 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010674 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003310 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005780 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010674 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004088 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003310 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005780 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005059 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003663 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004068 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005482 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006407 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003758 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004189 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004485 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006407 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003780 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003758 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010924 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007180 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005332 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004208 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006857 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003933 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003691 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007180 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011218 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003942 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004054 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007133 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009123 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010924 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003322 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004062 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003872 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008939 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004823 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004079 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007087 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005495 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003885 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003329 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.003284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1141 % / 0.6035 %
|
||
|
||
||T1||/||T2|| : 11.7621
|
||
|
||
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 | 85 | | -0.691779 |
|
||
| 7 3 | 1 1 | 101 | | 0.691779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.003682 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004611 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003654 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003903 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003682 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004611 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003654 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003903 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004658 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007909 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012307 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007124 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005653 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004133 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003639 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009804 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007025 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003999 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005059 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004124 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003976 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004214 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010111 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004362 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004133 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003639 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003999 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004362 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005059 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003976 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004214 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005395 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007909 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004398 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012307 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004353 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007124 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005653 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010111 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004658 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009804 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007025 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004124 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004385 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010782 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004101 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003546 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005807 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003874 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004452 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003763 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004029 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005253 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004508 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004285 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006022 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003737 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003616 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.011374 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003891 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005156 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004040 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004823 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.004350 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.007361 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003391 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009350 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010777 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.007099 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003474 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004048 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004385 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003874 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010782 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004101 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003546 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005807 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004452 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003763 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004029 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005253 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004508 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004285 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006022 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003737 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003616 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003474 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005156 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004823 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004040 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003391 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007099 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011374 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003891 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004350 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007361 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009350 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010777 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004048 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005104 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005697 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006861 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005766 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004722 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006326 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004359 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005104 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005697 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005395 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006861 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004398 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004353 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005766 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004722 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006326 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199281
|
||
|
||
|
||
Printed all double excitations greater than 0.003389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5689 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3731 % / 2.0580 %
|
||
|
||
||T1||/||T2|| : 6.3351
|
||
|
||
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 | 57 | | 0.872272 |
|
||
| 5 1 | 2 3 | 58 | | 0.307656 |
|
||
| 5 1 | 3 3 | 59 | | 0.328761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043593 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043593 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.044504 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.044504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.197554
|
||
|
||
|
||
Printed all double excitations greater than 0.031184
|
||
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= 0.192059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148104 4.030114
|
||
2 0.195301 5.314422
|
||
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= 0.195301
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148090 4.029743
|
||
2 0.195275 5.313713
|
||
|
||
Converged root to diff. 0.000026 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.211490894974546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1702 % / 0.4972 %
|
||
|
||
||T1||/||T2|| : 12.1999
|
||
|
||
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 | 85 | | 0.688152 |
|
||
| 7 3 | 1 1 | 101 | | 0.688152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003325 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003816 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004722 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003807 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004015 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003268 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003816 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004722 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003807 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004015 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003268 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003325 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005014 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008017 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004557 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003589 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004150 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003967 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010537 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004471 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003589 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004150 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003967 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004471 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003857 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003313 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003982 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008017 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008998 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004901 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004557 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004121 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010537 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005014 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006985 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005441 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003307 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004321 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010613 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004071 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003304 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005770 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010613 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003304 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005770 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006358 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003759 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005013 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003617 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004061 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005468 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004140 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004414 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006358 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003769 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003759 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011065 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003901 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005329 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004208 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003897 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007019 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009020 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010868 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007170 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006824 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003928 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003683 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010868 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007170 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003327 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004051 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004321 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010613 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003304 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005770 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010613 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004071 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003304 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005770 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005013 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003617 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004061 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005468 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006358 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003759 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004140 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004414 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006358 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003769 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003759 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010868 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007170 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005329 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004208 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006824 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003928 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003683 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007170 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011065 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003901 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003897 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007019 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009020 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010868 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003327 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004051 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003982 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008998 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004901 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004121 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006985 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005441 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003857 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003307 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.199331
|
||
|
||
|
||
Printed all double excitations greater than 0.003268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1124 % / 0.6021 %
|
||
|
||
||T1||/||T2|| : 11.7879
|
||
|
||
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 | 85 | | -0.691555 |
|
||
| 7 3 | 1 1 | 101 | | 0.691555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.003703 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004625 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003674 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003914 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003703 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004625 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003674 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003914 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004580 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008253 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012586 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007383 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005782 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004018 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003515 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009741 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007000 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003964 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005045 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004109 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003942 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004185 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009959 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004298 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004018 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003515 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003964 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004298 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005045 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003942 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004185 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005194 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008253 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004320 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012586 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004245 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007383 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005782 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009959 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004580 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009741 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007000 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004109 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004385 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010718 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004090 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003543 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005798 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003877 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004425 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003718 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004027 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005243 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004467 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004230 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005968 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003732 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003618 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.011256 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003861 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005165 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004050 |
|
||
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004814 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.004147 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.007261 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003391 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009266 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010711 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.007086 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003466 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004035 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004385 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003877 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010718 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004090 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003543 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005798 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004425 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003718 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004027 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005243 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004467 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004230 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005968 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003732 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003618 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003466 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005165 |
|
||
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004814 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004050 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003391 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007086 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011256 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003861 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004147 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007261 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009266 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010711 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004035 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005078 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005668 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006774 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005758 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004694 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006293 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004351 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005078 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005668 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005194 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006774 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004320 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004245 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005758 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004694 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006293 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.003381
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148321 4.036022
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148320 4.035997
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.258446113382107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1700 % / 0.4964 %
|
||
|
||
||T1||/||T2|| : 12.2089
|
||
|
||
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 | 85 | | 0.688135 |
|
||
| 7 3 | 1 1 | 101 | | 0.688135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003324 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003813 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004723 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003806 |
|
||
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004016 |
|
||
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003267 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003813 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004723 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003806 |
|
||
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004016 |
|
||
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003267 |
|
||
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003324 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005004 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007995 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004546 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003581 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004146 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003951 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010515 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004463 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003581 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004146 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003951 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004463 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003851 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003307 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003988 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007995 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009002 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004907 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004546 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004126 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010515 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005004 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006969 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005432 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003301 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004321 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010605 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004069 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003303 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005769 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010605 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003303 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005769 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006353 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003760 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005007 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003613 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004060 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005464 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004133 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004406 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006353 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003768 |
|
||
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003760 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011049 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003896 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005329 |
|
||
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004208 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003884 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007009 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009009 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010861 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007168 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006817 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003926 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003680 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010861 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007168 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003327 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004049 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004321 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010605 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003303 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005769 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010605 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004069 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003303 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005769 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005007 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003613 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004060 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005464 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006353 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003760 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004133 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004406 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006353 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003768 |
|
||
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003760 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010861 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007168 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005329 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004208 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006817 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003926 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003680 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007168 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011049 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003896 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003884 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007009 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009009 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010861 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003327 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004049 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003988 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009002 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004907 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004126 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006969 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005432 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003851 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003301 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003265
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.704159
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2462518844 6.7008546398
|
||
2 0.5457515807 14.8506559459
|
||
3 0.6558833812 17.8474946840
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.160514394115168
|
||
@@ 6 2 -108.861014697839408
|
||
@@ 6 3 -108.750882897304976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6557 %
|
||
|
||
Double Excitation Contribution : 7.3443 %
|
||
|
||
||T1||/||T2|| : 3.5519
|
||
|
||
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 | 33 | | 0.948364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060925 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.096343 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.155885 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.192516
|
||
|
||
Printed all double excitations greater than 0.054201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2417 %
|
||
|
||
Double Excitation Contribution : 6.7583 %
|
||
|
||
||T1||/||T2|| : 3.7144
|
||
|
||
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 | 49 | | 0.898786 |
|
||
| 5 2 | 2 1 | 50 | | 0.205305 |
|
||
| 5 2 | 3 1 | 51 | | 0.261971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.052644 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.108617 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.059030 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.193124
|
||
|
||
Printed all double excitations greater than 0.051993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.9947 %
|
||
|
||
Double Excitation Contribution : 66.0053 %
|
||
|
||
||T1||/||T2|| : 0.7177
|
||
|
||
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 | 100 | | -0.124033 |
|
||
| 5 2 | 1 1 | 49 | | 0.192274 |
|
||
| 5 2 | 2 1 | 50 | | -0.122260 |
|
||
| 6 1 | 1 2 | 17 | | -0.489182 |
|
||
| 6 1 | 1 3 | 33 | | 0.124253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.202541 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.588294 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.439428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
Printed all single excitations greater than 0.116610
|
||
|
||
Printed all double excitations greater than 0.162487
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.655883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246663 6.712049
|
||
2 0.546574 14.873040
|
||
3 0.657780 17.899102
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.657780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246648 6.711643
|
||
2 0.546545 14.872247
|
||
3 0.657710 17.897189
|
||
|
||
Converged root to diff. 0.000070 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.749056662371316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6886 %
|
||
|
||
Double Excitation Contribution : 7.3114 %
|
||
|
||
||T1||/||T2|| : 3.5605
|
||
|
||
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 | 33 | | 0.948516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060770 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.096069 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.155493 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.192550
|
||
|
||
Printed all double excitations greater than 0.054079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2886 %
|
||
|
||
Double Excitation Contribution : 6.7114 %
|
||
|
||
||T1||/||T2|| : 3.7283
|
||
|
||
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 | 49 | | 0.898903 |
|
||
| 5 2 | 2 1 | 50 | | 0.205544 |
|
||
| 5 2 | 3 1 | 51 | | 0.262354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.052604 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.107564 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.058909 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.193172
|
||
|
||
Printed all double excitations greater than 0.051813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.4091 %
|
||
|
||
Double Excitation Contribution : 65.5909 %
|
||
|
||
||T1||/||T2|| : 0.7243
|
||
|
||
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 | 100 | | -0.124400 |
|
||
| 5 2 | 1 1 | 49 | | 0.192744 |
|
||
| 5 2 | 2 1 | 50 | | -0.126255 |
|
||
| 6 1 | 1 2 | 17 | | -0.491555 |
|
||
| 6 1 | 1 3 | 33 | | 0.123999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.201238 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.586348 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.438108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.117319
|
||
|
||
Printed all double excitations greater than 0.161976
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.546545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247535 6.735770
|
||
2 0.548279 14.919444
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.548279
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247523 6.735436
|
||
2 0.548254 14.918754
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.858512128461982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7612 %
|
||
|
||
Double Excitation Contribution : 7.2388 %
|
||
|
||
||T1||/||T2|| : 3.5797
|
||
|
||
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 | 33 | | 0.948853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060436 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.095451 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.154617 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.192625
|
||
|
||
Printed all double excitations greater than 0.053810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3855 %
|
||
|
||
Double Excitation Contribution : 6.6145 %
|
||
|
||
||T1||/||T2|| : 3.7574
|
||
|
||
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 | 49 | | 0.899141 |
|
||
| 5 2 | 2 1 | 50 | | 0.206065 |
|
||
| 5 2 | 3 1 | 51 | | 0.263142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.052510 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.105383 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.058654 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.193272
|
||
|
||
Printed all double excitations greater than 0.051437
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249574 6.791249
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249562 6.790940
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.157203828055785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9269 %
|
||
|
||
Double Excitation Contribution : 7.0731 %
|
||
|
||
||T1||/||T2|| : 3.6246
|
||
|
||
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 | 33 | | 0.949628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.059664 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.094015 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.152601 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.192797
|
||
|
||
Printed all double excitations greater than 0.053191
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.682471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2031719804 5.5285908201
|
||
2 0.5173661056 14.0782478754
|
||
3 0.6191025035 16.8466360871
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.203594298124841
|
||
@@ 6 2 -108.889400172997156
|
||
@@ 6 3 -108.787663775088546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2889 % / 1.3089 %
|
||
|
||
||T1||/||T2|| : 7.8476
|
||
|
||
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 | 33 | | 0.974760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.056921 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031993 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028812 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.025281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2380 % / 1.3847 %
|
||
|
||
||T1||/||T2|| : 7.7862
|
||
|
||
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 | 49 | | 0.861418 |
|
||
| 5 2 | 2 1 | 50 | | 0.307396 |
|
||
| 5 2 | 3 1 | 51 | | 0.360693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.049974 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.037776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198371
|
||
|
||
|
||
Printed all double excitations greater than 0.025477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.8812 %
|
||
|
||
Double Excitation Contribution (+/-): 15.0114 % / 70.1073 %
|
||
|
||
||T1||/||T2|| : 0.4181
|
||
|
||
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 | 100 | | 0.184853 |
|
||
| 6 1 | 1 2 | 17 | | -0.303244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.518938 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.366136 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.584362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9333
|
||
|
||
|
||
Printed all single excitations greater than 0.077152
|
||
|
||
|
||
Printed all double excitations greater than 0.184520
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203719 5.543464
|
||
2 0.518310 14.103932
|
||
3 0.621870 16.921951
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.621870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203701 5.542975
|
||
2 0.518276 14.103017
|
||
3 0.621754 16.918782
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.621754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203701 5.542995
|
||
2 0.518278 14.103056
|
||
3 0.621758 16.918904
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.785007974260310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2874 % / 1.3032 %
|
||
|
||
||T1||/||T2|| : 7.8657
|
||
|
||
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 | 33 | | 0.974764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.056753 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032017 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028721 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198403
|
||
|
||
|
||
Printed all double excitations greater than 0.025224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2364 % / 1.3693 %
|
||
|
||
||T1||/||T2|| : 7.8280
|
||
|
||
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 | 49 | | 0.860966 |
|
||
| 5 2 | 2 1 | 50 | | 0.307975 |
|
||
| 5 2 | 3 1 | 51 | | 0.361372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.049264 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.037485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198388
|
||
|
||
|
||
Printed all double excitations greater than 0.025343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.3623 %
|
||
|
||
Double Excitation Contribution (+/-): 14.7669 % / 69.8708 %
|
||
|
||
||T1||/||T2|| : 0.4260
|
||
|
||
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 | 100 | | 0.187495 |
|
||
| 6 1 | 1 2 | 17 | | -0.310015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.515865 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.362966 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.585004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9335
|
||
|
||
|
||
Printed all single excitations greater than 0.078390
|
||
|
||
|
||
Printed all double excitations greater than 0.183997
|
||
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= 0.518278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204517 5.565202
|
||
2 0.519680 14.141223
|
||
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= 0.519680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204510 5.564987
|
||
2 0.519665 14.140812
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.887100966759178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2853 % / 1.2942 %
|
||
|
||
||T1||/||T2|| : 7.8936
|
||
|
||
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 | 33 | | 0.974763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.056470 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032050 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028585 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198414
|
||
|
||
|
||
Printed all double excitations greater than 0.025136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2341 % / 1.3467 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.860260 |
|
||
| 5 2 | 2 1 | 50 | | 0.308955 |
|
||
| 5 2 | 3 1 | 51 | | 0.362344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.048265 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.036983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025147
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206611 5.622173
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.206611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206602 5.621936
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.200163914851089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2793 % / 1.2694 %
|
||
|
||
||T1||/||T2|| : 7.9731
|
||
|
||
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 | 33 | | 0.974795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.055685 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032072 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
|
||
Printed all double excitations greater than 0.024889
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.704159
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2462518844 6.7008546398
|
||
2 0.5457515807 14.8506559459
|
||
3 0.6558833812 17.8474946840
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.160514394115154
|
||
@@ 7 2 -108.861014697839394
|
||
@@ 7 3 -108.750882897304976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6557 %
|
||
|
||
Double Excitation Contribution : 7.3443 %
|
||
|
||
||T1||/||T2|| : 3.5519
|
||
|
||
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 | 33 | | 0.948364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060925 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.155885 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.096343 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.192516
|
||
|
||
Printed all double excitations greater than 0.054201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2417 %
|
||
|
||
Double Excitation Contribution : 6.7583 %
|
||
|
||
||T1||/||T2|| : 3.7144
|
||
|
||
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 | 57 | | 0.898786 |
|
||
| 5 3 | 2 1 | 58 | | 0.205305 |
|
||
| 5 3 | 3 1 | 59 | | 0.261971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.052644 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.108617 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.059030 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.061812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.193124
|
||
|
||
Printed all double excitations greater than 0.051993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.9947 %
|
||
|
||
Double Excitation Contribution : 66.0053 %
|
||
|
||
||T1||/||T2|| : 0.7177
|
||
|
||
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 | 100 | | -0.124033 |
|
||
| 5 3 | 1 1 | 57 | | 0.192274 |
|
||
| 5 3 | 2 1 | 58 | | -0.122260 |
|
||
| 7 1 | 1 2 | 17 | | -0.489182 |
|
||
| 7 1 | 1 3 | 33 | | 0.124253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.588294 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.202541 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.439428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
Printed all single excitations greater than 0.116610
|
||
|
||
Printed all double excitations greater than 0.162487
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.655883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246663 6.712049
|
||
2 0.546574 14.873040
|
||
3 0.657780 17.899102
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.657780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246648 6.711643
|
||
2 0.546545 14.872247
|
||
3 0.657710 17.897189
|
||
|
||
Converged root to diff. 0.000070 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.749056662371302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6886 %
|
||
|
||
Double Excitation Contribution : 7.3114 %
|
||
|
||
||T1||/||T2|| : 3.5605
|
||
|
||
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 | 33 | | 0.948516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060770 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.155493 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.096069 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.192550
|
||
|
||
Printed all double excitations greater than 0.054079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2886 %
|
||
|
||
Double Excitation Contribution : 6.7114 %
|
||
|
||
||T1||/||T2|| : 3.7283
|
||
|
||
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 | 57 | | 0.898903 |
|
||
| 5 3 | 2 1 | 58 | | 0.205544 |
|
||
| 5 3 | 3 1 | 59 | | 0.262354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.052604 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.107564 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.058909 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.061678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.193172
|
||
|
||
Printed all double excitations greater than 0.051813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.4091 %
|
||
|
||
Double Excitation Contribution : 65.5909 %
|
||
|
||
||T1||/||T2|| : 0.7243
|
||
|
||
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 | 100 | | -0.124400 |
|
||
| 5 3 | 1 1 | 57 | | 0.192744 |
|
||
| 5 3 | 2 1 | 58 | | -0.126255 |
|
||
| 7 1 | 1 2 | 17 | | -0.491555 |
|
||
| 7 1 | 1 3 | 33 | | 0.123999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.586348 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.201238 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.438108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.117319
|
||
|
||
Printed all double excitations greater than 0.161976
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.546545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247535 6.735770
|
||
2 0.548279 14.919444
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.548279
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247523 6.735436
|
||
2 0.548254 14.918754
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.858512128461982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7612 %
|
||
|
||
Double Excitation Contribution : 7.2388 %
|
||
|
||
||T1||/||T2|| : 3.5797
|
||
|
||
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 | 33 | | 0.948853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060436 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.154617 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.095451 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.192625
|
||
|
||
Printed all double excitations greater than 0.053810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3855 %
|
||
|
||
Double Excitation Contribution : 6.6145 %
|
||
|
||
||T1||/||T2|| : 3.7574
|
||
|
||
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 | 57 | | 0.899141 |
|
||
| 5 3 | 2 1 | 58 | | 0.206065 |
|
||
| 5 3 | 3 1 | 59 | | 0.263142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.052510 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.105383 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.058654 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.061331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.193272
|
||
|
||
Printed all double excitations greater than 0.051437
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249574 6.791249
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249562 6.790940
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.157203828055785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9269 %
|
||
|
||
Double Excitation Contribution : 7.0731 %
|
||
|
||
||T1||/||T2|| : 3.6246
|
||
|
||
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 | 33 | | 0.949628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.059664 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.152601 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.094015 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.192797
|
||
|
||
Printed all double excitations greater than 0.053191
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.682471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2031719804 5.5285908201
|
||
2 0.5173661056 14.0782478754
|
||
3 0.6191025035 16.8466360871
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.203594298124841
|
||
@@ 7 2 -108.889400172997156
|
||
@@ 7 3 -108.787663775088546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2889 % / 1.3089 %
|
||
|
||
||T1||/||T2|| : 7.8476
|
||
|
||
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 | 33 | | 0.974760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031993 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028812 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.056921 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.025281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2380 % / 1.3847 %
|
||
|
||
||T1||/||T2|| : 7.7862
|
||
|
||
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 | 57 | | 0.861418 |
|
||
| 5 3 | 2 1 | 58 | | 0.307396 |
|
||
| 5 3 | 3 1 | 59 | | 0.360693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.049974 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.037776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198371
|
||
|
||
|
||
Printed all double excitations greater than 0.025477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.8812 %
|
||
|
||
Double Excitation Contribution (+/-): 15.0114 % / 70.1073 %
|
||
|
||
||T1||/||T2|| : 0.4181
|
||
|
||
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 | 100 | | 0.184853 |
|
||
| 7 1 | 1 2 | 17 | | -0.303244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.518938 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.366136 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.584362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9333
|
||
|
||
|
||
Printed all single excitations greater than 0.077152
|
||
|
||
|
||
Printed all double excitations greater than 0.184520
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203719 5.543464
|
||
2 0.518310 14.103932
|
||
3 0.621870 16.921951
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.621870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203701 5.542975
|
||
2 0.518276 14.103017
|
||
3 0.621754 16.918782
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.621754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203701 5.542995
|
||
2 0.518278 14.103056
|
||
3 0.621758 16.918904
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.785007974260296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2874 % / 1.3032 %
|
||
|
||
||T1||/||T2|| : 7.8657
|
||
|
||
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 | 33 | | 0.974764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032017 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028721 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.056753 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198403
|
||
|
||
|
||
Printed all double excitations greater than 0.025224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2364 % / 1.3693 %
|
||
|
||
||T1||/||T2|| : 7.8280
|
||
|
||
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 | 57 | | 0.860966 |
|
||
| 5 3 | 2 1 | 58 | | 0.307975 |
|
||
| 5 3 | 3 1 | 59 | | 0.361372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.049264 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.037485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198388
|
||
|
||
|
||
Printed all double excitations greater than 0.025343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.3623 %
|
||
|
||
Double Excitation Contribution (+/-): 14.7669 % / 69.8708 %
|
||
|
||
||T1||/||T2|| : 0.4260
|
||
|
||
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 | 100 | | 0.187495 |
|
||
| 7 1 | 1 2 | 17 | | -0.310015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.515865 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.362966 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.585004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9335
|
||
|
||
|
||
Printed all single excitations greater than 0.078390
|
||
|
||
|
||
Printed all double excitations greater than 0.183997
|
||
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= 0.518278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204517 5.565202
|
||
2 0.519680 14.141223
|
||
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= 0.519680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204510 5.564987
|
||
2 0.519665 14.140812
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.887100966759164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2853 % / 1.2942 %
|
||
|
||
||T1||/||T2|| : 7.8936
|
||
|
||
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 | 33 | | 0.974763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032050 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028585 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.056470 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198414
|
||
|
||
|
||
Printed all double excitations greater than 0.025136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2341 % / 1.3467 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.860260 |
|
||
| 5 3 | 2 1 | 58 | | 0.308955 |
|
||
| 5 3 | 3 1 | 59 | | 0.362344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.048265 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.036983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025147
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206611 5.622173
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.206611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206602 5.621936
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.200163914851075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2793 % / 1.2694 %
|
||
|
||
||T1||/||T2|| : 7.9731
|
||
|
||
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 | 33 | | 0.974795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032072 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028176 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.055685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
|
||
Printed all double excitations greater than 0.024889
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.754035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2259448167 6.1482712180
|
||
2 0.2442505568 6.6463957449
|
||
3 0.7294647224 19.8497448292
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.180821461832281
|
||
@@ 8 2 -109.162515721740604
|
||
@@ 8 3 -108.677301556136527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2443 %
|
||
|
||
Double Excitation Contribution : 2.7557 %
|
||
|
||
||T1||/||T2|| : 5.9404
|
||
|
||
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 | 41 | | 0.687842 |
|
||
| 7 2 | 1 1 | 25 | | -0.687842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008618 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008618 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007246 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007246 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011698 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007843 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009687 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007895 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011191 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006769 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022320 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013360 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012200 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011158 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.006894 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.016308 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020589 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013595 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011158 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008274 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012510 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008734 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011191 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006769 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.016308 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020589 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013595 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011158 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008274 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022320 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013360 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012200 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011158 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.006894 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012510 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008734 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009687 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007895 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011698 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007843 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008698 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021004 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.006885 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011297 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021004 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.006885 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011297 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008398 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007814 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008367 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010327 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012276 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007335 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.012276 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007335 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009662 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009662 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.006723 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006723 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021807 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021807 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014304 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014304 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008587 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008698 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021004 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.006885 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011297 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021004 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.006885 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011297 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012276 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007335 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008398 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007814 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008367 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010327 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012276 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007335 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021807 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009662 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006723 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009662 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.006723 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014304 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014304 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021807 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008587 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011191 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009604 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011158 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012931 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009035 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014942 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006769 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008984 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008849 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.008160 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012510 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008734 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008752 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007276 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016833 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011158 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.006907 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007934 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011191 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016833 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011158 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.006907 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006769 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008849 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.008160 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012510 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009604 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011158 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008734 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008752 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014942 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008984 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007934 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012931 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009035 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.197225
|
||
|
||
Printed all double excitations greater than 0.006640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7480 %
|
||
|
||
Double Excitation Contribution : 4.2520 %
|
||
|
||
||T1||/||T2|| : 4.7454
|
||
|
||
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 | 41 | | 0.684159 |
|
||
| 7 2 | 1 1 | 25 | | 0.684159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.062041 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.057312 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.062041 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.057312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.195702
|
||
|
||
Printed all double excitations greater than 0.041241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9662 %
|
||
|
||
Double Excitation Contribution : 15.0338 %
|
||
|
||
||T1||/||T2|| : 2.3773
|
||
|
||
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 | 42 | | 0.640955 |
|
||
| 7 2 | 2 1 | 26 | | 0.640981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.080751 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.098443 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.098445 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.080748 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.089298 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.089301 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.127474 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.094642 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.094639 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.127470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.184354
|
||
|
||
Printed all double excitations greater than 0.077547
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.729465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.226466 6.162452
|
||
2 0.244779 6.660770
|
||
3 0.729904 19.861705
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.729904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.226457 6.162215
|
||
2 0.244770 6.660528
|
||
3 0.729897 19.861510
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.676869183251227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2411 %
|
||
|
||
Double Excitation Contribution : 2.7589 %
|
||
|
||
||T1||/||T2|| : 5.9369
|
||
|
||
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 | 41 | | 0.687803 |
|
||
| 7 2 | 1 1 | 25 | | -0.687803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008624 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008624 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007250 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007250 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011706 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007848 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009692 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007899 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011189 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006766 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022386 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013434 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012252 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011155 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.006924 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.016362 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020649 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013641 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011155 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008298 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012507 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008733 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011189 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006766 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.016362 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020649 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013641 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011155 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008298 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022386 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013434 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012252 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011155 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.006924 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012507 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008733 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009692 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007899 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011706 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007848 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008699 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020999 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.006885 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011297 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020999 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.006885 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011297 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008394 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007804 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008369 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010326 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012272 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007337 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.012272 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007337 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009667 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009667 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.006727 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006727 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021801 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021801 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014303 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014303 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008584 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008699 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020999 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.006885 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011297 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020999 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.006885 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011297 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012272 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007337 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008394 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007804 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008369 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010326 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012272 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007337 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021801 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009667 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006727 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009667 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.006727 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014303 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014303 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021801 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008584 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011189 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009684 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011155 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012922 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009032 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014935 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006766 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008981 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008809 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.008124 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012507 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008733 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008738 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007276 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016899 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011155 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.006933 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007929 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011189 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016899 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011155 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.006933 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006766 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008809 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.008124 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012507 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009684 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011155 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008733 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008738 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014935 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008981 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007929 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012922 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009032 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.197222
|
||
|
||
Printed all double excitations greater than 0.006644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7493 %
|
||
|
||
Double Excitation Contribution : 4.2507 %
|
||
|
||
||T1||/||T2|| : 4.7461
|
||
|
||
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 | 41 | | 0.684137 |
|
||
| 7 2 | 1 1 | 25 | | 0.684137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.061866 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.057232 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.061866 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.057232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.195703
|
||
|
||
Printed all double excitations greater than 0.041234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0569 %
|
||
|
||
Double Excitation Contribution : 14.9431 %
|
||
|
||
||T1||/||T2|| : 2.3858
|
||
|
||
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 | 42 | | 0.641279 |
|
||
| 7 2 | 2 1 | 26 | | 0.641299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.080631 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.098258 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.098261 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.080628 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.088622 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.088625 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.127050 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.094360 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.094357 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.127048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.184453
|
||
|
||
Printed all double excitations greater than 0.077313
|
||
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= 0.244770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234118 6.370670
|
||
2 0.252610 6.873881
|
||
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= 0.252610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234027 6.368212
|
||
2 0.252512 6.871199
|
||
|
||
Converged root to diff. 0.000099 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.154254368099387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1991 %
|
||
|
||
Double Excitation Contribution : 2.8009 %
|
||
|
||
||T1||/||T2|| : 5.8910
|
||
|
||
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 | 41 | | 0.687252 |
|
||
| 7 2 | 1 1 | 25 | | -0.687252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008712 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008712 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007322 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007322 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011849 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007934 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009757 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007956 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011137 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006698 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.023392 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014372 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012979 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011108 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007305 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017109 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.021396 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014254 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011108 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008614 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012441 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008710 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011137 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006698 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017109 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.021396 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014254 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011108 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008614 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.023392 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014372 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012979 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011108 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007305 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012441 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008710 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009757 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007956 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011849 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007934 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008707 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020885 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.006881 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011288 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020885 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.006881 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011288 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008314 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007636 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008350 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010299 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012161 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007355 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.012161 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007355 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009690 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009690 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.006768 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006768 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021686 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021686 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014293 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014293 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008552 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008707 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020885 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.006881 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011288 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020885 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.006881 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011288 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012161 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007355 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008314 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007636 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008350 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010299 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012161 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007355 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021686 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009690 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006768 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009690 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.006768 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014293 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014293 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021686 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008552 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011137 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.006803 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010704 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011108 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012744 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008970 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014836 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006698 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008947 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008256 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.007574 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012441 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008710 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008519 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007295 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017728 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011108 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007287 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007843 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011137 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017728 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011108 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007287 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006698 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008256 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.007574 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012441 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.006803 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010704 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011108 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008710 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008519 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014836 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008947 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007843 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012744 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008970 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.197179
|
||
|
||
Printed all double excitations greater than 0.006694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7794 %
|
||
|
||
Double Excitation Contribution : 4.2206 %
|
||
|
||
||T1||/||T2|| : 4.7638
|
||
|
||
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 | 41 | | 0.683851 |
|
||
| 7 2 | 1 1 | 25 | | 0.683851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.059093 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.056041 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.059093 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.056041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195734
|
||
|
||
Printed all double excitations greater than 0.041088
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.234027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234246 6.374145
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.234246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234243 6.374078
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.172523215207505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1985 %
|
||
|
||
Double Excitation Contribution : 2.8015 %
|
||
|
||
||T1||/||T2|| : 5.8903
|
||
|
||
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 | 41 | | 0.687246 |
|
||
| 7 2 | 1 1 | 25 | | -0.687246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008715 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008715 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007324 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007324 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011850 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007934 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009757 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007957 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011136 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006697 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.023406 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014385 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012991 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011108 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007313 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017118 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.021407 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014263 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011108 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008621 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012440 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008710 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011136 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006697 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017118 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.021407 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014263 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011108 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008621 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.023406 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014385 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012991 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011108 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007313 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012440 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008710 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009757 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007957 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011850 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007934 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008707 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020883 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.006881 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011288 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020883 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.006881 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011288 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008312 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007635 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008349 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010298 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012160 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007356 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.012160 |
|
||
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007356 |
|
||
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009689 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009689 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.006767 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006767 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021684 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021684 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014293 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014293 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008552 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008707 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020883 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.006881 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011288 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020883 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.006881 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011288 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012160 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007356 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008312 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007635 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008349 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010298 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012160 |
|
||
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007356 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021684 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009689 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006767 |
|
||
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009689 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.006767 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014293 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014293 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021684 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008552 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011136 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.006822 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010717 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011108 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012739 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008968 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014832 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006697 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008946 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008251 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.007568 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012440 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008710 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008517 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007294 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017739 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011108 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007294 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007842 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011136 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017739 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011108 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007294 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006697 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008251 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.007568 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012440 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.006822 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010717 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011108 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008710 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008517 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014832 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008946 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007842 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012739 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008968 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.197179
|
||
|
||
Printed all double excitations greater than 0.006695
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.751095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1888055438 5.1376601923
|
||
2 0.2179375053 5.9303811911
|
||
3 0.6626472934 18.0315500961
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.217960734787709
|
||
@@ 8 2 -109.188828773226547
|
||
@@ 8 3 -108.744118985160881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1157 % / 0.6037 %
|
||
|
||
||T1||/||T2|| : 11.7474
|
||
|
||
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 | 41 | | 0.691995 |
|
||
| 7 2 | 1 1 | 25 | | 0.691995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003660 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004594 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003633 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003660 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004594 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003633 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003891 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003891 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005824 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004140 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005849 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006024 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004450 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011933 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008201 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007130 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003882 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005588 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011933 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004470 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008201 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004450 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007130 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003882 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005849 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006024 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004450 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005824 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004140 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004384 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010832 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003548 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005813 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003869 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004108 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004471 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003802 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004031 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005259 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006066 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003614 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004545 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004328 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003738 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011468 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003914 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005143 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004027 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004827 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003479 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004538 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007443 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009413 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004745 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010829 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007108 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004057 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004384 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003869 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004108 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010832 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003548 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005813 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006066 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003614 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004471 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003802 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004031 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005259 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004545 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004328 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003738 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010829 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005143 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004827 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004027 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003479 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007108 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011468 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003914 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004538 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007443 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009413 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004745 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004057 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005124 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005719 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004292 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005773 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003714 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007159 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004350 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004237 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003754 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006352 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004365 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004421 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003601 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005242 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005482 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004029 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005124 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005719 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005242 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005482 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004237 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003754 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006352 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005588 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004470 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004292 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004450 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005773 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004365 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004421 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007159 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004350 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004029 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003714 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.003393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7665 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1397 % / 1.0938 %
|
||
|
||
||T1||/||T2|| : 8.9481
|
||
|
||
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 | 41 | | -0.692750 |
|
||
| 7 2 | 1 1 | 25 | | 0.692750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032030 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.029173 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032030 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.029173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.022213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7370 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7699 % / 96.4931 %
|
||
|
||
||T1||/||T2|| : 0.1678
|
||
|
||
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 | 65 | | -0.068505 |
|
||
| 6 3 | 2 1 | 42 | | -0.037162 |
|
||
| 7 2 | 2 1 | 26 | | -0.037162 |
|
||
| 8 1 | 1 3 | 17 | | 0.129141 |
|
||
| 8 1 | 2 3 | 18 | | 0.048907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.670637 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.670637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.033088
|
||
|
||
|
||
Printed all double excitations greater than 0.197244
|
||
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= 0.662647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190134 5.173813
|
||
2 0.219519 5.973429
|
||
3 0.666152 18.126913
|
||
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= 0.666152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190087 5.172527
|
||
2 0.219466 5.971976
|
||
3 0.666017 18.123252
|
||
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= 0.666017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190089 5.172577
|
||
2 0.219468 5.972032
|
||
3 0.666022 18.123387
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.740744040405573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 0.6038 %
|
||
|
||
||T1||/||T2|| : 11.7523
|
||
|
||
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 | 41 | | 0.691904 |
|
||
| 7 2 | 1 1 | 25 | | 0.691904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003670 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004601 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003642 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003670 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004601 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003642 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003896 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003896 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005818 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004140 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005919 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006099 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004499 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011962 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008257 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007170 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003906 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005512 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011962 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004439 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008257 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004410 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007170 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003906 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005919 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006099 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004499 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005818 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004140 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004385 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010811 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003548 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005811 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003871 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004105 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004465 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003787 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004030 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005258 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006049 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003615 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004532 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004311 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003738 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011429 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003905 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005149 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004032 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004826 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003477 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004460 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007408 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009387 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004736 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010808 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007105 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004053 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004385 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003871 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004105 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010811 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003548 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005811 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006049 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003615 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004465 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003787 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004030 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005258 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004532 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004311 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003738 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010808 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005149 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004826 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004032 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003477 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007105 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011429 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003905 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004460 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007408 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009387 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004736 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004053 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005116 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005710 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004364 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005770 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003698 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007131 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004339 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004194 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003706 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006342 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004363 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004399 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003597 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005128 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005553 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004017 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005116 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005710 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005128 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005553 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004194 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003706 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006342 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005512 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004439 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004364 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004410 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005770 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004363 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004399 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007131 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004339 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004017 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003698 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199280
|
||
|
||
|
||
Printed all double excitations greater than 0.003391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1390 % / 1.0874 %
|
||
|
||
||T1||/||T2|| : 8.9742
|
||
|
||
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 | 41 | | -0.692686 |
|
||
| 7 2 | 1 1 | 25 | | 0.692686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.031634 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.029018 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.031634 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.029018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.198770
|
||
|
||
|
||
Printed all double excitations greater than 0.022149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7630 % / 96.4300 %
|
||
|
||
||T1||/||T2|| : 0.1699
|
||
|
||
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 | 65 | | -0.069709 |
|
||
| 6 3 | 2 1 | 42 | | -0.038567 |
|
||
| 7 2 | 2 1 | 26 | | -0.038567 |
|
||
| 8 1 | 1 3 | 17 | | 0.130297 |
|
||
| 8 1 | 2 3 | 18 | | 0.049032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.670316 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.670316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.033508
|
||
|
||
|
||
Printed all double excitations greater than 0.197173
|
||
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= 0.219468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195064 5.307952
|
||
2 0.225440 6.134531
|
||
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= 0.225440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195014 5.306610
|
||
2 0.225383 6.132992
|
||
|
||
Converged root to diff. 0.000057 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.181382970884599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1125 % / 0.6023 %
|
||
|
||
||T1||/||T2|| : 11.7857
|
||
|
||
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 | 41 | | 0.691571 |
|
||
| 7 2 | 1 1 | 25 | | 0.691571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003702 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004624 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003673 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003702 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004624 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003673 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003914 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003914 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005790 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004136 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006157 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006340 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004658 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012040 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008423 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007293 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003982 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005210 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012040 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004325 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008423 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004253 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007293 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003982 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006157 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006340 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004658 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005790 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004136 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004385 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010723 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003543 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005798 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003877 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004091 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004426 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003722 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004027 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005244 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005972 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003618 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004471 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004235 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003733 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011265 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003863 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005165 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004049 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004815 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003391 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003467 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004161 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007268 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009272 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004696 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010716 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007087 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004036 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004385 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003877 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004091 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010723 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003543 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005798 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005972 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003618 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004426 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003722 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004027 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005244 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004471 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004235 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003733 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010716 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005165 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004815 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004049 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003391 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003467 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007087 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011265 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003863 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004161 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007268 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009272 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004696 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004036 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005080 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005671 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004598 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005759 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003634 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007022 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004293 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004027 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003524 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006295 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004352 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004304 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003580 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004709 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005776 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003967 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005080 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005671 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004709 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005776 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004027 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003524 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006295 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005210 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004325 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004598 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004253 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005759 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004352 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004304 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007022 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004293 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003967 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003634 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.003382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1363 % / 1.0617 %
|
||
|
||
||T1||/||T2|| : 9.0817
|
||
|
||
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 | 41 | | -0.692462 |
|
||
| 7 2 | 1 1 | 25 | | 0.692462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.030160 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.028399 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.030160 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.028399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021890
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.195014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195277 5.313747
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.195277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195275 5.313690
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.211491761623108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1124 % / 0.6022 %
|
||
|
||
||T1||/||T2|| : 11.7876
|
||
|
||
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 | 41 | | 0.691560 |
|
||
| 7 2 | 1 1 | 25 | | 0.691560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003703 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004625 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003674 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003703 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004625 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003674 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003915 |
|
||
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003915 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005788 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004134 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006166 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006348 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004664 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012043 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008429 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007297 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003986 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005194 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012043 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004323 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008429 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004245 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007297 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003986 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006166 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006348 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004664 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005788 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004134 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004386 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010720 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003543 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005798 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003876 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004090 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004425 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003719 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004027 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005243 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005969 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003619 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004467 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004231 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003733 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011258 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003862 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005166 |
|
||
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004051 |
|
||
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004813 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003391 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003466 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004151 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007263 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009268 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004694 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010713 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007086 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004035 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004386 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003876 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004090 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010720 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003543 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005798 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005969 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003619 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004425 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003719 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004027 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005243 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004467 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004231 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003733 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010713 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005166 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004813 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004051 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003391 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003466 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007086 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011258 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003862 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004151 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007263 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009268 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004694 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004035 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005077 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005669 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004605 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005759 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003630 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007015 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004290 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004020 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003517 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006293 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004352 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004298 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003578 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004691 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005784 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003965 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005077 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005669 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004691 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005784 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004020 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003517 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006293 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005194 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004323 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004605 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004245 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005759 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004352 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004298 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007015 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004290 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003965 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003630 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.003381
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.8573436508
|
||
Total MP2 energy: -109.4056519073
|
||
Total CC2 energy: -109.4244693299
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5540285 | 15.07588 | 121595.205 | 93.41 |
|
||
| ^1Ag | 2 | 0.6599619 | 17.95848 | 144844.895 | 95.81 |
|
||
| ^1Ag | 3 | 0.6641142 | 18.07147 | 145756.215 | 94.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5268494 | 14.33630 | 115630.083 | 97.77 |
|
||
| ^3Ag | 2 | 0.6389726 | 17.38733 | 140238.279 | 98.70 |
|
||
| ^3Ag | 3 | 0.6550246 | 17.82413 | 143761.283 | 98.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4724573 | 12.85622 | 103692.397 | 87.79 |
|
||
| ^1B3u | 2 | 0.5850240 | 15.91931 | 128397.933 | 96.42 |
|
||
| ^1B3u | 3 | 0.6285964 | 17.10498 | 137960.956 | 93.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3914954 | 10.65313 | 85923.316 | 97.46 |
|
||
| ^3B3u | 2 | 0.5661863 | 15.40671 | 124263.518 | 98.89 |
|
||
| ^3B3u | 3 | 0.6238412 | 16.97558 | 136917.315 | 97.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4724573 | 12.85622 | 103692.397 | 87.79 |
|
||
| ^1B2u | 2 | 0.5850240 | 15.91931 | 128397.933 | 96.42 |
|
||
| ^1B2u | 3 | 0.6285964 | 17.10498 | 137960.956 | 93.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3914954 | 10.65313 | 85923.316 | 97.46 |
|
||
| ^3B2u | 2 | 0.5661863 | 15.40671 | 124263.518 | 98.89 |
|
||
| ^3B2u | 3 | 0.6238412 | 16.97558 | 136917.315 | 97.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6599617 | 17.95847 | 144844.844 | 94.89 |
|
||
| ^1B1g | 2 | 0.6657733 | 18.11661 | 146120.339 | 95.35 |
|
||
| ^1B1g | 3 | 0.9612023 | 26.15565 | 210959.528 | 93.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6550257 | 17.82416 | 143761.515 | 98.70 |
|
||
| ^3B1g | 2 | 0.6658575 | 18.11890 | 146138.823 | 98.51 |
|
||
| ^3B1g | 3 | 0.9590704 | 26.09763 | 210491.616 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2962098 | 8.06028 | 65010.539 | 97.36 |
|
||
| ^1B1u | 2 | 0.4497670 | 12.23878 | 98712.452 | 96.79 |
|
||
| ^1B1u | 3 | 0.5596968 | 15.23012 | 122839.241 | 93.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1906876 | 5.18887 | 41851.097 | 99.42 |
|
||
| ^3B1u | 2 | 0.2329465 | 6.33880 | 51125.855 | 99.38 |
|
||
| ^3B1u | 3 | 0.5219910 | 14.20410 | 114563.784 | 98.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2619418 | 7.12780 | 57489.581 | 94.41 |
|
||
| ^1B2g | 2 | 0.5934915 | 16.14973 | 130256.337 | 96.62 |
|
||
| ^1B2g | 3 | 0.7322666 | 19.92599 | 160713.930 | 93.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2236802 | 6.08665 | 49092.128 | 98.51 |
|
||
| ^3B2g | 2 | 0.5628558 | 15.31609 | 123532.576 | 99.11 |
|
||
| ^3B2g | 3 | 0.7050937 | 19.18658 | 154750.177 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2619418 | 7.12780 | 57489.581 | 94.41 |
|
||
| ^1B3g | 2 | 0.5934915 | 16.14973 | 130256.337 | 96.62 |
|
||
| ^1B3g | 3 | 0.7322666 | 19.92599 | 160713.930 | 93.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2236802 | 6.08665 | 49092.128 | 98.51 |
|
||
| ^3B3g | 2 | 0.5628558 | 15.31609 | 123532.576 | 99.11 |
|
||
| ^3B3g | 3 | 0.7050937 | 19.18658 | 154750.177 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2714971 | 7.38781 | 59586.726 | 97.78 |
|
||
| ^1Au | 2 | 0.2962098 | 8.06028 | 65010.546 | 97.36 |
|
||
| ^1Au | 3 | 0.7807405 | 21.24503 | 171352.725 | 95.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2329455 | 6.33877 | 51125.619 | 99.38 |
|
||
| ^3Au | 2 | 0.2697036 | 7.33901 | 59193.094 | 99.19 |
|
||
| ^3Au | 3 | 0.7756803 | 21.10733 | 170242.138 | 98.62 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8704408043
|
||
2 ^1Ag -108.7645074217
|
||
3 ^1Ag -108.7603551441
|
||
1 ^3Ag -108.8976199016
|
||
2 ^3Ag -108.7854967098
|
||
3 ^3Ag -108.7694447200
|
||
1 ^1B3u -108.9520120011
|
||
2 ^1B3u -108.8394452940
|
||
3 ^1B3u -108.7958729575
|
||
1 ^3B3u -109.0329738920
|
||
2 ^3B3u -108.8582830776
|
||
3 ^3B3u -108.8006281333
|
||
1 ^1B2u -108.9520120011
|
||
2 ^1B2u -108.8394452940
|
||
3 ^1B2u -108.7958729575
|
||
1 ^3B2u -109.0329738920
|
||
2 ^3B2u -108.8582830776
|
||
3 ^3B2u -108.8006281333
|
||
1 ^1B1g -108.7645076538
|
||
2 ^1B1g -108.7586960708
|
||
3 ^1B1g -108.4632669848
|
||
1 ^3B1g -108.7694436635
|
||
2 ^3B1g -108.7586118524
|
||
3 ^3B1g -108.4653989493
|
||
1 ^1B1u -109.1282595155
|
||
2 ^1B1u -108.9747022987
|
||
3 ^1B1u -108.8647725610
|
||
1 ^3B1u -109.2337816992
|
||
2 ^3B1u -109.1915227944
|
||
3 ^3B1u -108.9024783192
|
||
1 ^1B2g -109.1625275225
|
||
2 ^1B2g -108.8309777823
|
||
3 ^1B2g -108.6922027785
|
||
1 ^3B2g -109.2007891353
|
||
2 ^3B2g -108.8616134916
|
||
3 ^3B2g -108.7193756357
|
||
1 ^1B3g -109.1625275225
|
||
2 ^1B3g -108.8309777823
|
||
3 ^1B3g -108.6922027785
|
||
1 ^3B3g -109.2007891353
|
||
2 ^3B3g -108.8616134916
|
||
3 ^3B3g -108.7193756357
|
||
1 ^1Au -109.1529722280
|
||
2 ^1Au -109.1282594857
|
||
3 ^1Au -108.6437288591
|
||
1 ^3Au -109.1915238659
|
||
2 ^3Au -109.1547657473
|
||
3 ^3Au -108.6487890701
|
||
|
||
|
||
Total SCF energy: -108.8573436508
|
||
Total RSTAR energy: -109.4244693299
|
||
Total CCSD energy: -109.3715978888
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4881603 | 13.28352 | 107138.807 | 2.92 |
|
||
| ^1Ag | 2 | 0.5659446 | 15.40013 | 124210.471 | 93.00 |
|
||
| ^1Ag | 3 | 0.6015767 | 16.36973 | 132030.825 | 66.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4875591 | 13.26716 | 107006.849 | 1.09 |
|
||
| ^3Ag | 2 | 0.5373338 | 14.62160 | 117931.133 | 98.37 |
|
||
| ^3Ag | 3 | 0.6153196 | 16.74370 | 135047.032 | 97.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4490494 | 12.21926 | 98554.957 | 71.67 |
|
||
| ^1B3u | 2 | 0.5641982 | 15.35261 | 123827.181 | 95.51 |
|
||
| ^1B3u | 3 | 0.6180420 | 16.81778 | 135644.545 | 41.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3829403 | 10.42034 | 84045.684 | 96.99 |
|
||
| ^3B3u | 2 | 0.5339606 | 14.52981 | 117190.812 | 24.62 |
|
||
| ^3B3u | 3 | 0.5458095 | 14.85223 | 119791.332 | 98.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4490494 | 12.21926 | 98554.957 | 71.67 |
|
||
| ^1B2u | 2 | 0.5641982 | 15.35261 | 123827.181 | 95.51 |
|
||
| ^1B2u | 3 | 0.6180420 | 16.81778 | 135644.545 | 41.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3829403 | 10.42034 | 84045.684 | 96.99 |
|
||
| ^3B2u | 2 | 0.5339606 | 14.52981 | 117190.812 | 24.62 |
|
||
| ^3B2u | 3 | 0.5458095 | 14.85223 | 119791.332 | 98.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5499871 | 14.96591 | 120708.218 | 0.03 |
|
||
| ^1B1g | 2 | 0.6015767 | 16.36973 | 132030.820 | 53.60 |
|
||
| ^1B1g | 3 | 0.6259902 | 17.03406 | 137388.974 | 74.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4875591 | 13.26716 | 107006.855 | 1.09 |
|
||
| ^3B1g | 2 | 0.5452806 | 14.83784 | 119675.266 | 7.32 |
|
||
| ^3B1g | 3 | 0.6208353 | 16.89379 | 136257.590 | 84.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2607431 | 7.09518 | 57226.496 | 95.96 |
|
||
| ^1B1u | 2 | 0.4432215 | 12.06067 | 97275.874 | 96.24 |
|
||
| ^1B1u | 3 | 0.5743302 | 15.62832 | 126050.899 | 94.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1448302 | 3.94103 | 31786.558 | 99.40 |
|
||
| ^3B1u | 2 | 0.1964845 | 5.34662 | 43123.373 | 99.33 |
|
||
| ^3B1u | 3 | 0.5225963 | 14.22057 | 114696.637 | 98.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2535649 | 6.89985 | 55651.057 | 94.31 |
|
||
| ^1B2g | 2 | 0.5672340 | 15.43522 | 124493.462 | 95.29 |
|
||
| ^1B2g | 3 | 0.7041589 | 19.16114 | 154545.005 | 92.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2092936 | 5.69517 | 45934.635 | 98.71 |
|
||
| ^3B2g | 2 | 0.5339044 | 14.52828 | 117178.464 | 98.89 |
|
||
| ^3B2g | 3 | 0.6824709 | 18.57098 | 149785.047 | 98.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2535649 | 6.89985 | 55651.057 | 94.31 |
|
||
| ^1B3g | 2 | 0.5672340 | 15.43522 | 124493.462 | 95.29 |
|
||
| ^1B3g | 3 | 0.7041589 | 19.16114 | 154545.005 | 92.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2092936 | 5.69517 | 45934.635 | 98.71 |
|
||
| ^3B3g | 2 | 0.5339044 | 14.52828 | 117178.464 | 98.89 |
|
||
| ^3B3g | 3 | 0.6824709 | 18.57098 | 149785.047 | 98.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2405755 | 6.54639 | 52800.225 | 97.15 |
|
||
| ^1Au | 2 | 0.2607433 | 7.09519 | 57226.531 | 95.96 |
|
||
| ^1Au | 3 | 0.7540353 | 20.51835 | 165491.627 | 90.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1964839 | 5.34660 | 43123.241 | 99.33 |
|
||
| ^3Au | 2 | 0.2321393 | 6.31683 | 50948.679 | 98.94 |
|
||
| ^3Au | 3 | 0.7510951 | 20.43834 | 164846.311 | 97.68 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8834375600
|
||
2 ^1Ag -108.8056533362
|
||
3 ^1Ag -108.7700211823
|
||
1 ^3Ag -108.8840388043
|
||
2 ^3Ag -108.8342641040
|
||
3 ^3Ag -108.7562783317
|
||
1 ^1B3u -108.9225484615
|
||
2 ^1B3u -108.8073997331
|
||
3 ^1B3u -108.7535558593
|
||
1 ^3B3u -108.9886575718
|
||
2 ^3B3u -108.8376372563
|
||
3 ^3B3u -108.8257884154
|
||
1 ^1B2u -108.9225484615
|
||
2 ^1B2u -108.8073997331
|
||
3 ^1B2u -108.7535558593
|
||
1 ^3B2u -108.9886575718
|
||
2 ^3B2u -108.8376372563
|
||
3 ^3B2u -108.8257884154
|
||
1 ^1B1g -108.8216107749
|
||
2 ^1B1g -108.7700212042
|
||
3 ^1B1g -108.7456076591
|
||
1 ^3B1g -108.8840387781
|
||
2 ^3B1g -108.8263172495
|
||
3 ^3B1g -108.7507626233
|
||
1 ^1B1u -109.1108547851
|
||
2 ^1B1u -108.9283763914
|
||
3 ^1B1u -108.7972677265
|
||
1 ^3B1u -109.2267676718
|
||
2 ^3B1u -109.1751133404
|
||
3 ^3B1u -108.8490015522
|
||
1 ^1B2g -109.1180330151
|
||
2 ^1B2g -108.8043639317
|
||
3 ^1B2g -108.6674390296
|
||
1 ^3B2g -109.1623042905
|
||
2 ^3B2g -108.8376935160
|
||
3 ^3B2g -108.6891269925
|
||
1 ^1B3g -109.1180330151
|
||
2 ^1B3g -108.8043639317
|
||
3 ^1B3g -108.6674390296
|
||
1 ^3B3g -109.1623042905
|
||
2 ^3B3g -108.8376935160
|
||
3 ^3B3g -108.6891269925
|
||
1 ^1Au -109.1310223598
|
||
2 ^1Au -109.1108546246
|
||
3 ^1Au -108.6175625468
|
||
1 ^3Au -109.1751139443
|
||
2 ^3Au -109.1394586230
|
||
3 ^3Au -108.6205028237
|
||
|
||
|
||
Total SCF energy: -108.8573436508
|
||
Total RSTAR energy: -109.3715978888
|
||
Total CC3 energy: -109.4067662786
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3995545 | 10.87243 | 87692.067 | 1.43 |
|
||
| ^1Ag | 2 | 0.5235954 | 14.24776 | 114915.909 | 1.21 |
|
||
| ^1Ag | 3 | 0.5373488 | 14.62200 | 117934.425 | 13.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4019143 | 10.93664 | 88209.989 | 0.55 |
|
||
| ^3Ag | 2 | 0.5266364 | 14.33051 | 115583.331 | 97.88 |
|
||
| ^3Ag | 3 | 0.5653219 | 15.38319 | 124073.814 | 37.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4090072 | 11.12965 | 89766.709 | 41.98 |
|
||
| ^1B3u | 2 | 0.5275202 | 14.35455 | 115777.300 | 39.87 |
|
||
| ^1B3u | 3 | 0.5417058 | 14.74056 | 118890.676 | 89.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3742161 | 10.18294 | 82130.933 | 92.72 |
|
||
| ^3B3u | 2 | 0.4272427 | 11.62586 | 93768.930 | 5.58 |
|
||
| ^3B3u | 3 | 0.4779081 | 13.00454 | 104888.701 | 28.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4090072 | 11.12965 | 89766.709 | 41.98 |
|
||
| ^1B2u | 2 | 0.5275202 | 14.35455 | 115777.300 | 39.87 |
|
||
| ^1B2u | 3 | 0.5417058 | 14.74056 | 118890.676 | 89.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3742161 | 10.18294 | 82130.933 | 92.72 |
|
||
| ^3B2u | 2 | 0.4272427 | 11.62586 | 93768.930 | 5.58 |
|
||
| ^3B2u | 3 | 0.4779081 | 13.00454 | 104888.701 | 28.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4661587 | 12.68482 | 102310.012 | 0.03 |
|
||
| ^1B1g | 2 | 0.5235934 | 14.24770 | 114915.478 | 0.65 |
|
||
| ^1B1g | 3 | 0.5373451 | 14.62190 | 117933.609 | 7.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4019148 | 10.93666 | 88210.094 | 0.54 |
|
||
| ^3B1g | 2 | 0.4529820 | 12.32627 | 99418.067 | 2.05 |
|
||
| ^3B1g | 3 | 0.5175815 | 14.08411 | 113596.014 | 2.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2525140 | 6.87125 | 55420.410 | 95.78 |
|
||
| ^1B1u | 2 | 0.3952512 | 10.75533 | 86747.615 | 96.18 |
|
||
| ^1B1u | 3 | 0.5587421 | 15.20415 | 122629.723 | 92.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1483202 | 4.03600 | 32552.513 | 99.33 |
|
||
| ^3B1u | 2 | 0.1952754 | 5.31371 | 42857.992 | 99.29 |
|
||
| ^3B1u | 3 | 0.5138235 | 13.98185 | 112771.228 | 97.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2495625 | 6.79094 | 54772.626 | 92.93 |
|
||
| ^1B2g | 2 | 0.5482542 | 14.91875 | 120327.876 | 93.39 |
|
||
| ^1B2g | 3 | 0.6577096 | 17.89719 | 144350.574 | 34.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2066024 | 5.62194 | 45343.977 | 98.45 |
|
||
| ^3B2g | 2 | 0.5196653 | 14.14081 | 114053.352 | 98.42 |
|
||
| ^3B2g | 3 | 0.6217583 | 16.91890 | 136460.173 | 15.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2495625 | 6.79094 | 54772.626 | 92.93 |
|
||
| ^1B3g | 2 | 0.5482542 | 14.91875 | 120327.876 | 93.39 |
|
||
| ^1B3g | 3 | 0.6577096 | 17.89719 | 144350.574 | 34.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2066024 | 5.62194 | 45343.977 | 98.45 |
|
||
| ^3B3g | 2 | 0.5196653 | 14.14081 | 114053.352 | 98.42 |
|
||
| ^3B3g | 3 | 0.6217583 | 16.91890 | 136460.173 | 15.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2342431 | 6.37408 | 51410.410 | 97.20 |
|
||
| ^1Au | 2 | 0.2525119 | 6.87120 | 55419.958 | 95.78 |
|
||
| ^1Au | 3 | 0.7298971 | 19.86151 | 160193.894 | 85.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1952745 | 5.31369 | 42857.802 | 99.29 |
|
||
| ^3Au | 2 | 0.2253833 | 6.13299 | 49465.918 | 98.80 |
|
||
| ^3Au | 3 | 0.6660222 | 18.12339 | 146174.984 | 2.81 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -109.0072118165
|
||
2 ^1Ag -108.8831708655
|
||
3 ^1Ag -108.8694174964
|
||
1 ^3Ag -109.0048519942
|
||
2 ^3Ag -108.8801298682
|
||
3 ^3Ag -108.8414443811
|
||
1 ^1B3u -108.9977590558
|
||
2 ^1B3u -108.8792460810
|
||
3 ^1B3u -108.8650604931
|
||
1 ^3B3u -109.0325502080
|
||
2 ^3B3u -108.9795235914
|
||
3 ^3B3u -108.9288581875
|
||
1 ^1B2u -108.9977590558
|
||
2 ^1B2u -108.8792460810
|
||
3 ^1B2u -108.8650604931
|
||
1 ^3B2u -109.0325502080
|
||
2 ^3B2u -108.9795235914
|
||
3 ^3B2u -108.9288581875
|
||
1 ^1B1g -108.9406075618
|
||
2 ^1B1g -108.8831728302
|
||
3 ^1B1g -108.8694212123
|
||
1 ^3B1g -109.0048515129
|
||
2 ^3B1g -108.9537842288
|
||
3 ^3B1g -108.8891847511
|
||
1 ^1B1u -109.1542523092
|
||
2 ^1B1u -109.0115150574
|
||
3 ^1B1u -108.8480241418
|
||
1 ^3B1u -109.2584461134
|
||
2 ^3B1u -109.2114908950
|
||
3 ^3B1u -108.8929427511
|
||
1 ^1B2g -109.1572038281
|
||
2 ^1B2g -108.8585121285
|
||
3 ^1B2g -108.7490566624
|
||
1 ^3B2g -109.2001639149
|
||
2 ^3B2g -108.8871009668
|
||
3 ^3B2g -108.7850079743
|
||
1 ^1B3g -109.1572038281
|
||
2 ^1B3g -108.8585121285
|
||
3 ^1B3g -108.7490566624
|
||
1 ^3B3g -109.2001639149
|
||
2 ^3B3g -108.8871009668
|
||
3 ^3B3g -108.7850079743
|
||
1 ^1Au -109.1725232152
|
||
2 ^1Au -109.1542543681
|
||
3 ^1Au -108.6768691833
|
||
1 ^3Au -109.2114917616
|
||
2 ^3Au -109.1813829709
|
||
3 ^3Au -108.7407440404
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 120666.191 30267.807
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 17:46:51 2020
|
||
Host name : nazare021.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 33 hours 31 minutes 9 seconds
|
||
Total wall time used in DALTON: 8 hours 24 minutes 29 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 25 17:46:51 2020
|
||
Host name : nazare021.cluster
|