18483 lines
840 KiB
Plaintext
18483 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
|
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is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 23:43:07 2020
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Host name : nazare080.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-FC
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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
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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||
----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
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Content of the .mol file
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||
----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.500
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||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
||
|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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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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@ 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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||
|
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* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
|
||
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 2.38 seconds
|
||
Total CPU time used in HERMIT: 2.57 seconds
|
||
Total wall time used in HERMIT: 0.65 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) : Wed Jan 22 23:43:08 2020
|
||
Host name : nazare080.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
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.19 seconds
|
||
WALL time used in FORMSUP is 0.19 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 : 0.535 0.281
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- 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) : Wed Jan 22 23:43:08 2020
|
||
Host name : nazare080.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 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 : 0.59 seconds
|
||
Total wall time used in SIRIUS : 0.30 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:43:08 2020
|
||
Host name : nazare080.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7516
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7503
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3335615811984525
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3326009833866550
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3478310055812415
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3515304665097716
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3514514567467160
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3514547983331227
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3514618937884819
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3514630745384011
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3514632775487883
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3514630970977350
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3514631030576254
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.351463103058
|
||
Final 2-norm of the CC vector function: 7.06491686D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8573436508
|
||
|
||
Total MP2 energy: -109.3335615812
|
||
|
||
Total CC2 energy: -109.3514631031
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29805
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5533849184 15.0583696312
|
||
2 0.6592384269 17.9387901197
|
||
3 0.6634077810 18.0522440157
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.798078184636324
|
||
@@ 1 2 -108.692224676182931
|
||
@@ 1 3 -108.688055322092211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4356 %
|
||
|
||
Double Excitation Contribution : 6.5644 %
|
||
|
||
||T1||/||T2|| : 3.7728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.952284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.113834 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.113834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.193324
|
||
|
||
Printed all double excitations greater than 0.051242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8310 %
|
||
|
||
Double Excitation Contribution : 4.1690 %
|
||
|
||
||T1||/||T2|| : 4.7944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.688097 |
|
||
| 3 3 | 1 1 | 70 | | -0.688097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.053259 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.069307 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.053259 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.069307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.195787
|
||
|
||
Printed all double excitations greater than 0.040836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4973 %
|
||
|
||
Double Excitation Contribution : 5.5027 %
|
||
|
||
||T1||/||T2|| : 4.1440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.720638 |
|
||
| 2 2 | 1 1 | 55 | | 0.447445 |
|
||
| 3 3 | 1 1 | 70 | | 0.447445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.058994 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.080492 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.080492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.194419
|
||
|
||
Printed all double excitations greater than 0.046916
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5260121329 14.3135182488
|
||
2 0.6382589450 17.3679093768
|
||
3 0.6543116560 17.8047258649
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.825450970108434
|
||
@@ 1 2 -108.713204158095905
|
||
@@ 1 3 -108.697151447040099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8034 % / 1.4120 %
|
||
|
||
||T1||/||T2|| : 6.6438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.967967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.041873 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.041873 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.054970 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.054970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.197772
|
||
|
||
|
||
Printed all double excitations greater than 0.029768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6496 % / 0.6390 %
|
||
|
||
||T1||/||T2|| : 8.7521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.653602 |
|
||
| 3 3 | 1 1 | 70 | | 0.653602 |
|
||
| 5 5 | 1 1 | 85 | | 0.262828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.025858 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.035908 |
|
||
| 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | 0.023715 |
|
||
| 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | 0.023715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2610 % / 1.0381 %
|
||
|
||
||T1||/||T2|| : 8.7166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.697835 |
|
||
| 3 3 | 1 1 | 70 | | 0.697835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (-) 2470 | 0.031968 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.044325 |
|
||
| 7 6 3 2 | 2 1 1 1 | 74 57 | (-) 17213 | -0.028780 |
|
||
| 7 6 3 2 | 1 2 1 1 | 73 58 | (-) 17141 | -0.028780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198697
|
||
|
||
|
||
Printed all double excitations greater than 0.022795
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4745918222 12.9143004165
|
||
2 0.5840705625 15.8933684828
|
||
3 0.6281861084 17.0938135524
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.876871280866709
|
||
@@ 2 2 -108.767392540523915
|
||
@@ 2 3 -108.723276994608668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7489 %
|
||
|
||
Double Excitation Contribution : 12.2511 %
|
||
|
||
||T1||/||T2|| : 2.6763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.915657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.160275 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.095498 |
|
||
| 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | 0.071497 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.197950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.187349
|
||
|
||
Printed all double excitations greater than 0.070003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4323 %
|
||
|
||
Double Excitation Contribution : 3.5677 %
|
||
|
||
||T1||/||T2|| : 5.1990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.971639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070144 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050540 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.044248 |
|
||
| 6 5 1 1 | 2 18 2 2 | 18 46 | 17199 | -0.039684 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | 0.039945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196400
|
||
|
||
Printed all double excitations greater than 0.037777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7753 %
|
||
|
||
Double Excitation Contribution : 6.2247 %
|
||
|
||
||T1||/||T2|| : 3.8814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.949201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.058365 |
|
||
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.050625 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.103722 |
|
||
| 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | -0.054292 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.104939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.193675
|
||
|
||
Printed all double excitations greater than 0.049899
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3929056679 10.6915070866
|
||
2 0.5651416711 15.3782871445
|
||
3 0.6233700346 16.9627615176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.958557435190187
|
||
@@ 2 2 -108.786321431990601
|
||
@@ 2 3 -108.728093068417380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6492 % / 1.8900 %
|
||
|
||
||T1||/||T2|| : 6.1953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.967910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.053624 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.071026 |
|
||
| 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | -0.032738 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.034181 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.054191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.197444
|
||
|
||
|
||
Printed all double excitations greater than 0.031870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3519 % / 0.7511 %
|
||
|
||
||T1||/||T2|| : 9.4688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.955700 |
|
||
| 2 1 | 1 2 | 16 | | 0.205082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.021005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7489 % / 1.6450 %
|
||
|
||
||T1||/||T2|| : 6.3854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.205384 |
|
||
| 2 1 | 1 2 | 16 | | -0.955782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.038006 |
|
||
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.040326 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.052439 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.051529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.197592
|
||
|
||
|
||
Printed all double excitations greater than 0.030944
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4745918222 12.9143004165
|
||
2 0.5840705625 15.8933684828
|
||
3 0.6281861084 17.0938135524
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.876871280866709
|
||
@@ 3 2 -108.767392540523900
|
||
@@ 3 3 -108.723276994608582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7489 %
|
||
|
||
Double Excitation Contribution : 12.2511 %
|
||
|
||
||T1||/||T2|| : 2.6763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.915657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.197950 |
|
||
| 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | 0.071497 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.095498 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.160275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
Printed all single excitations greater than 0.187349
|
||
|
||
Printed all double excitations greater than 0.070003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4323 %
|
||
|
||
Double Excitation Contribution : 3.5677 %
|
||
|
||
||T1||/||T2|| : 5.1990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.971639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050540 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070144 |
|
||
| 7 6 1 2 | 9 1 1 1 | 9 57 | 18103 | -0.039684 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.044248 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | 0.039945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.196400
|
||
|
||
Printed all double excitations greater than 0.037777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7753 %
|
||
|
||
Double Excitation Contribution : 6.2247 %
|
||
|
||
||T1||/||T2|| : 3.8814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.949201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.050625 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.058365 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.104939 |
|
||
| 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | -0.054292 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.103722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.193675
|
||
|
||
Printed all double excitations greater than 0.049899
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3929056679 10.6915070866
|
||
2 0.5651416711 15.3782871445
|
||
3 0.6233700346 16.9627615176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.958557435190201
|
||
@@ 3 2 -108.786321431990601
|
||
@@ 3 3 -108.728093068417309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6492 % / 1.8900 %
|
||
|
||
||T1||/||T2|| : 6.1953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.967910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.054191 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.034181 |
|
||
| 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | -0.032738 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.071026 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.053624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.197444
|
||
|
||
|
||
Printed all double excitations greater than 0.031870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3519 % / 0.7511 %
|
||
|
||
||T1||/||T2|| : 9.4688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.955700 |
|
||
| 3 1 | 1 2 | 16 | | 0.205082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.021005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7489 % / 1.6450 %
|
||
|
||
||T1||/||T2|| : 6.3854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.205384 |
|
||
| 3 1 | 1 2 | 16 | | -0.955782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.038006 |
|
||
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.040326 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.051529 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.052439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.197592
|
||
|
||
|
||
Printed all double excitations greater than 0.030944
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
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 0.6592381668 17.9387830423
|
||
2 0.6650614697 18.0972431758
|
||
3 0.9603039243 26.1311990412
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.692224936269625
|
||
@@ 4 2 -108.686401633337240
|
||
@@ 4 3 -108.391159178805324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9168 %
|
||
|
||
Double Excitation Contribution : 5.0832 %
|
||
|
||
||T1||/||T2|| : 4.3212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.684809 |
|
||
| 3 2 | 1 1 | 17 | | 0.684803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.057553 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.050503 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.048476 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.048482 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.057542 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.050507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.194850
|
||
|
||
Printed all double excitations greater than 0.045092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3679 %
|
||
|
||
Double Excitation Contribution : 4.6321 %
|
||
|
||
||T1||/||T2|| : 4.5375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.686498 |
|
||
| 3 2 | 1 1 | 17 | | 0.686525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.048938 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.046132 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.048935 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.043398 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.048930 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.043400 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.048931 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.046135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195313
|
||
|
||
Printed all double excitations greater than 0.043044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6411 %
|
||
|
||
Double Excitation Contribution : 6.3589 %
|
||
|
||
||T1||/||T2|| : 3.8374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.965834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.074702 |
|
||
| 7 5 2 1 | 9 18 1 1 | 25 18 | 20475 | -0.057863 |
|
||
| 6 5 3 1 | 9 18 1 1 | 41 18 | 20491 | -0.057863 |
|
||
| 8 1 1 5 | 6 12 1 1 | 6 100 | 25048 | 0.056064 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.101961 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.101961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.193537
|
||
|
||
Printed all double excitations greater than 0.050434
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
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 0.6543124664 17.8047479176
|
||
2 0.6651482853 18.0996055471
|
||
3 0.9581536592 26.0726873514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.697150636619824
|
||
@@ 4 2 -108.686314817786169
|
||
@@ 4 3 -108.393309443903334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2610 % / 1.0380 %
|
||
|
||
||T1||/||T2|| : 8.7167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.697856 |
|
||
| 3 2 | 1 1 | 17 | | 0.697814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.024420 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.023217 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.024428 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.023221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198697
|
||
|
||
|
||
Printed all double excitations greater than 0.022795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2721 % / 1.2129 %
|
||
|
||
||T1||/||T2|| : 8.1447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.697773 |
|
||
| 3 2 | 1 1 | 17 | | 0.697779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.029504 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.025904 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.029502 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.025905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198509
|
||
|
||
|
||
Printed all double excitations greater than 0.024373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6581 % / 1.3942 %
|
||
|
||
||T1||/||T2|| : 6.9084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.986177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.039693 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.039693 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.051242 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.051242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.197937
|
||
|
||
|
||
Printed all double excitations greater than 0.028651
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2963314252 8.0635882655
|
||
2 0.4497765809 12.2390433527
|
||
3 0.5590856392 15.2134941345
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.055131677825301
|
||
@@ 5 2 -108.901686522113465
|
||
@@ 5 3 -108.792377463858472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3682 %
|
||
|
||
Double Excitation Contribution : 2.6318 %
|
||
|
||
||T1||/||T2|| : 6.0825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.688938 |
|
||
| 7 3 | 1 1 | 73 | | -0.688938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.032526 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.032526 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.036630 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.036630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.197351
|
||
|
||
Printed all double excitations greater than 0.032445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7938 %
|
||
|
||
Double Excitation Contribution : 3.2062 %
|
||
|
||
||T1||/||T2|| : 5.4945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | -0.252159 |
|
||
| 5 1 | 2 2 | 30 | | -0.285438 |
|
||
| 5 1 | 3 2 | 31 | | -0.246856 |
|
||
| 6 2 | 1 1 | 57 | | 0.606385 |
|
||
| 7 3 | 1 1 | 73 | | 0.606385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.036081 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.036081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.196768
|
||
|
||
Printed all double excitations greater than 0.035812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7308 %
|
||
|
||
Double Excitation Contribution : 6.2692 %
|
||
|
||
||T1||/||T2|| : 3.8667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.929854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.054319 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.051529 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.058157 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.105171 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.105171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.193629
|
||
|
||
Printed all double excitations greater than 0.050077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1910201188 5.1979218447
|
||
2 0.2331967421 6.3456061454
|
||
3 0.5215587262 14.1923348875
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.160442984250949
|
||
@@ 5 2 -109.118266360973010
|
||
@@ 5 3 -108.829904376827599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1941 % / 0.3860 %
|
||
|
||
||T1||/||T2|| : 13.0917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.687327 |
|
||
| 7 3 | 1 1 | 73 | | 0.687327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003234 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003137 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003234 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003137 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004341 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004725 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004101 |
|
||
| 7 1 3 1 | 8 3 1 2 | 80 30 | (-) 3415 | 0.003459 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003949 |
|
||
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | 0.003350 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003257 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.004341 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004725 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004101 |
|
||
| 1 1 5 1 | 7 3 1 2 | 95 30 | (-) 3430 | 0.003459 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003949 |
|
||
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | 0.003350 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003257 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012349 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.005631 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007688 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.010340 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.005749 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007028 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003448 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003539 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003539 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007292 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.010340 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.010558 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.005749 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006906 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007028 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007301 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005726 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003778 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003339 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003245 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005101 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.012349 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.005631 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007688 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003448 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003344 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003344 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004415 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003714 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004211 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004211 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008361 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003088 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004973 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008361 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004973 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003797 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006014 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004568 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003142 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005664 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003421 |
|
||
| 5 1 2 2 | 5 3 1 1 | 37 33 | (+) 15573 | 0.003049 |
|
||
| 5 1 2 2 | 1 4 1 1 | 33 34 | (+) 15652 | -0.003132 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003546 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004726 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.005618 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008322 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006138 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003368 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008322 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006138 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006647 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003970 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003858 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003093 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004415 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003714 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008361 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004211 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004973 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008361 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003088 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004973 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003797 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004211 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008322 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006138 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003142 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005664 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.003421 |
|
||
| 7 1 1 3 | 5 3 2 1 | 21 41 | (+) 22944 | 0.003049 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004568 |
|
||
| 7 1 1 3 | 1 4 2 1 | 17 42 | (+) 23023 | -0.003132 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006647 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003368 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003970 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003858 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003546 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.004726 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005618 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008322 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006138 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006014 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003093 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.007292 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.010558 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006906 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005101 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007301 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005726 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003778 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003339 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.199419
|
||
|
||
|
||
Printed all double excitations greater than 0.003047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1491 % / 0.4678 %
|
||
|
||
||T1||/||T2|| : 12.6917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.690844 |
|
||
| 7 3 | 1 1 | 73 | | 0.690844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003176 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003158 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003176 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003158 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004284 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004982 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004080 |
|
||
| 7 1 3 1 | 8 3 1 2 | 80 30 | (-) 3415 | -0.003421 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004170 |
|
||
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003356 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003313 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.004284 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004982 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004080 |
|
||
| 1 1 5 1 | 7 3 1 2 | 95 30 | (-) 3430 | 0.003421 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004170 |
|
||
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | 0.003356 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003313 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.012689 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.005868 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007800 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008006 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012483 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007620 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005938 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008692 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006648 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003353 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004408 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003920 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003526 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003990 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003365 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003365 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.009682 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008006 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007028 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012483 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.007219 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007620 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008692 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006648 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004408 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003920 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003526 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003990 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005938 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.012689 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.005868 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007800 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003353 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004396 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.003754 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.003842 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008292 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003248 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.004959 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003359 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003952 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006765 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004752 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005912 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003418 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.003861 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003657 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.005233 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006142 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003200 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008010 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006015 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003263 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004396 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003754 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003359 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003842 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008292 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003248 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004959 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003952 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003263 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005912 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.003418 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.003861 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004752 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003200 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003657 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005233 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006142 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008010 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006015 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006765 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004534 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004022 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004073 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004294 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004110 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003208 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004534 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004022 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.009682 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007028 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007219 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004073 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004294 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004110 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.003142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6889 % / 1.2902 %
|
||
|
||
||T1||/||T2|| : 7.0376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.911574 |
|
||
| 5 1 | 2 2 | 30 | | 0.247173 |
|
||
| 5 1 | 3 2 | 31 | | 0.279770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.050174 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.050174 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.038315 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.038315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198011
|
||
|
||
|
||
Printed all double excitations greater than 0.028136
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2623443006 7.1387515587
|
||
2 0.5929115616 16.1339443061
|
||
3 0.7320681608 19.9205879914
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.089118802465890
|
||
@@ 6 2 -108.758551541424893
|
||
@@ 6 3 -108.619394942259291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4253 %
|
||
|
||
Double Excitation Contribution : 5.5747 %
|
||
|
||
||T1||/||T2|| : 4.1156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.957141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.048174 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060430 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.122290 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.100556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.194345
|
||
|
||
Printed all double excitations greater than 0.047222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6220 %
|
||
|
||
Double Excitation Contribution : 3.3780 %
|
||
|
||
||T1||/||T2|| : 5.3482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.929253 |
|
||
| 5 2 | 3 1 | 35 | | 0.248696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.039678 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.039830 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.046187 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.037951 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.043689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.196593
|
||
|
||
Printed all double excitations greater than 0.036759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8328 %
|
||
|
||
Double Excitation Contribution : 7.1672 %
|
||
|
||
||T1||/||T2|| : 3.5989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 34 | | -0.384456 |
|
||
| 6 1 | 2 2 | 18 | | -0.837508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.100809 |
|
||
| 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | -0.099549 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | -0.079298 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | -0.066106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9381
|
||
|
||
Printed all single excitations greater than 0.192700
|
||
|
||
Printed all double excitations greater than 0.053543
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2239648495 6.0943935692
|
||
2 0.5622963852 15.3008629787
|
||
3 0.7052434833 19.1906513865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.127498253558798
|
||
@@ 6 2 -108.789166717815093
|
||
@@ 6 3 -108.646219619726935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4558 % / 1.0240 %
|
||
|
||
||T1||/||T2|| : 8.1594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.975916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.038050 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.049219 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.037922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198515
|
||
|
||
|
||
Printed all double excitations greater than 0.024329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2419 % / 0.6476 %
|
||
|
||
||T1||/||T2|| : 10.5556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.872914 |
|
||
| 5 2 | 2 1 | 34 | | 0.290238 |
|
||
| 5 2 | 3 1 | 35 | | 0.352339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.020314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199108
|
||
|
||
|
||
Printed all double excitations greater than 0.018863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4659 % / 1.0694 %
|
||
|
||
||T1||/||T2|| : 8.0083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | -0.377530 |
|
||
| 5 2 | 2 1 | 34 | | 0.711737 |
|
||
| 5 2 | 3 1 | 35 | | 0.357630 |
|
||
| 6 1 | 2 2 | 18 | | 0.386488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.026035 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | 0.026159 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.030337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.198459
|
||
|
||
|
||
Printed all double excitations greater than 0.024782
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2623443006 7.1387515587
|
||
2 0.5929115616 16.1339443061
|
||
3 0.7320681608 19.9205879914
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.089118802465890
|
||
@@ 7 2 -108.758551541424893
|
||
@@ 7 3 -108.619394942259234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4253 %
|
||
|
||
Double Excitation Contribution : 5.5747 %
|
||
|
||
||T1||/||T2|| : 4.1156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.957141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.048174 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060430 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.100556 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.122290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.194345
|
||
|
||
Printed all double excitations greater than 0.047222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6220 %
|
||
|
||
Double Excitation Contribution : 3.3780 %
|
||
|
||
||T1||/||T2|| : 5.3482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.929253 |
|
||
| 5 3 | 3 1 | 43 | | 0.248696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.039678 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.037951 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.039830 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.043689 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.046187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.196593
|
||
|
||
Printed all double excitations greater than 0.036759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8328 %
|
||
|
||
Double Excitation Contribution : 7.1672 %
|
||
|
||
||T1||/||T2|| : 3.5989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 42 | | -0.384456 |
|
||
| 7 1 | 2 2 | 18 | | -0.837508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | -0.099549 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.100809 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | -0.066106 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | -0.079298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9381
|
||
|
||
Printed all single excitations greater than 0.192700
|
||
|
||
Printed all double excitations greater than 0.053543
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2239648495 6.0943935692
|
||
2 0.5622963852 15.3008629787
|
||
3 0.7052434833 19.1906513865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.127498253558812
|
||
@@ 7 2 -108.789166717815093
|
||
@@ 7 3 -108.646219619726921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4558 % / 1.0240 %
|
||
|
||
||T1||/||T2|| : 8.1594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.975916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.037922 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.049219 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.038050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198515
|
||
|
||
|
||
Printed all double excitations greater than 0.024329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2419 % / 0.6476 %
|
||
|
||
||T1||/||T2|| : 10.5556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.872914 |
|
||
| 5 3 | 2 1 | 42 | | 0.290238 |
|
||
| 5 3 | 3 1 | 43 | | 0.352339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.020314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199108
|
||
|
||
|
||
Printed all double excitations greater than 0.018863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4659 % / 1.0694 %
|
||
|
||
||T1||/||T2|| : 8.0083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | -0.377530 |
|
||
| 5 3 | 2 1 | 42 | | 0.711737 |
|
||
| 5 3 | 3 1 | 43 | | 0.357630 |
|
||
| 7 1 | 2 2 | 18 | | 0.386488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.026035 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.030337 |
|
||
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | -0.026159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.198459
|
||
|
||
|
||
Printed all double excitations greater than 0.024782
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2716998875 7.3933300283
|
||
2 0.2963314685 8.0635894438
|
||
3 0.7800781184 21.2270053945
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.079763215565947
|
||
@@ 8 2 -109.055131634524344
|
||
@@ 8 3 -108.571384984623379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7859 %
|
||
|
||
Double Excitation Contribution : 2.2141 %
|
||
|
||
||T1||/||T2|| : 6.6457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.688395 |
|
||
| 7 2 | 1 1 | 17 | | -0.688392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 10 2 1 1 | 10 2 | 125 | 0.006358 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | 0.006290 |
|
||
| 5 4 1 1 | 25 2 1 1 | 25 2 | 140 | -0.006358 |
|
||
| 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | -0.006290 |
|
||
| 5 4 1 1 | 27 7 1 2 | 27 15 | 1637 | -0.006737 |
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.008555 |
|
||
| 5 4 1 1 | 1 7 2 2 | 29 15 | 1639 | -0.006644 |
|
||
| 5 4 1 1 | 14 7 2 2 | 42 15 | 1652 | 0.006737 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.008555 |
|
||
| 5 4 1 1 | 16 7 2 2 | 44 15 | 1654 | 0.006644 |
|
||
| 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | -0.006140 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006620 |
|
||
| 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | 0.006139 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006620 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008545 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010204 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008128 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008546 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010204 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008129 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008166 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022469 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.018305 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.015623 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008229 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008941 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009324 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.006239 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.008234 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.018595 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.022633 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.015966 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008229 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009531 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008372 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006455 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010094 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.008201 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022470 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.018305 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.015623 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008229 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008941 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008370 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006455 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009324 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.006239 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.008234 |
|
||
| 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | 0.006030 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010094 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.008201 |
|
||
| 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | -0.006031 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008168 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.018594 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.022633 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.015966 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008229 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009530 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009115 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007694 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017676 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008665 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010250 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.017676 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010250 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008277 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008664 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007898 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007899 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.017380 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.017380 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012460 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.012459 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006327 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009115 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007694 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008664 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008665 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.017676 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010250 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017676 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010250 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008276 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.017381 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007899 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007899 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.017381 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.012460 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012459 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006328 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008167 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008229 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006129 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006878 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010883 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006846 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008229 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008371 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007076 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006399 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007126 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.006455 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010457 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010113 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008167 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008229 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010458 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006846 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010111 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006879 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008229 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008371 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.007075 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006398 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007126 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.006455 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006129 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.197774
|
||
|
||
Printed all double excitations greater than 0.005952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3683 %
|
||
|
||
Double Excitation Contribution : 2.6317 %
|
||
|
||
||T1||/||T2|| : 6.0826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.688938 |
|
||
| 7 2 | 1 1 | 17 | | 0.688938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.036629 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.036629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.197351
|
||
|
||
Printed all double excitations greater than 0.032445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1999 %
|
||
|
||
Double Excitation Contribution : 4.8001 %
|
||
|
||
||T1||/||T2|| : 4.4534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.678701 |
|
||
| 7 2 | 2 1 | 18 | | 0.678756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.050906 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.059604 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.050901 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.059608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.195141
|
||
|
||
Printed all double excitations greater than 0.043818
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2331968790 6.3456098723
|
||
2 0.2699299582 7.3451678021
|
||
3 0.7749920819 21.0886072994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.118266224012189
|
||
@@ 8 2 -109.081533144865858
|
||
@@ 8 3 -108.576471021187487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1491 % / 0.4678 %
|
||
|
||
||T1||/||T2|| : 12.6921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.690849 |
|
||
| 7 2 | 1 1 | 17 | | 0.690841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003176 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003158 |
|
||
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003176 |
|
||
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003158 |
|
||
| 5 4 1 1 | 27 7 1 2 | 27 15 | (-) 1637 | 0.003421 |
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004170 |
|
||
| 5 4 1 1 | 1 7 2 2 | 29 15 | (-) 1639 | 0.003356 |
|
||
| 5 4 1 1 | 14 7 2 2 | 42 15 | (-) 1652 | 0.003421 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004170 |
|
||
| 5 4 1 1 | 16 7 2 2 | 44 15 | (-) 1654 | 0.003356 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003313 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003313 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.004285 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004982 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004080 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.004284 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004982 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004080 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.009388 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.008461 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.007147 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003851 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004905 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004170 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011304 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.009889 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008273 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004748 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.003718 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | 0.003328 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.009390 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.008462 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.007148 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003851 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004906 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004170 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.003718 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | 0.003328 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009681 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011301 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007027 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.009889 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007219 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008273 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004748 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004396 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003754 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008292 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004960 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003359 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003248 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003951 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003843 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.006766 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004751 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005912 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003418 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003861 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003263 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003656 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005232 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006142 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004294 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003200 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008010 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006016 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004396 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003754 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003843 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003359 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003248 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008292 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004960 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003951 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008010 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005912 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003418 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004751 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003861 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003200 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003657 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005232 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006142 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003263 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004294 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006016 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.006765 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004533 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004022 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005169 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003309 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004073 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004109 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003364 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003353 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.003208 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004237 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003649 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003588 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004533 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004022 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007219 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004073 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004235 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003649 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003309 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003589 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004109 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.003364 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003353 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.003208 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009681 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.007027 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.003142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1821 % / 0.6289 %
|
||
|
||
||T1||/||T2|| : 11.0593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.693187 |
|
||
| 7 2 | 1 1 | 17 | | 0.693203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.018246 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.018246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199187
|
||
|
||
|
||
Printed all double excitations greater than 0.018011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3201 % / 1.0611 %
|
||
|
||
||T1||/||T2|| : 8.4499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.686264 |
|
||
| 7 2 | 2 1 | 18 | | 0.686130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.025923 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.025926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198614
|
||
|
||
|
||
Printed all double excitations greater than 0.023505
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3514631030576254
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2612033283547248
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2902595679535551
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2942032784130788
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2966787719092565
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2971828662818439
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2972797653762740
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2973079766559721
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2973137321859411
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2973134491296463
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2973137344764183
|
||
Iter. 11: Coupled cluster CCSD energy : -109.2973136675870194
|
||
Iter. 12: Coupled cluster CCSD energy : -109.2973137469717955
|
||
Iter. 13: Coupled cluster CCSD energy : -109.2973137215885373
|
||
Iter. 14: Coupled cluster CCSD energy : -109.2973137386550349
|
||
Iter. 15: Coupled cluster CCSD energy : -109.2973137368998948
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.297313736900
|
||
Final 2-norm of the CC vector function: 2.24741266D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8573436508
|
||
|
||
Total RSTAR energy: -109.3514631031
|
||
|
||
Total CCSD energy: -109.2973137369
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29805
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4830259427 13.1438045106
|
||
2 0.5647451646 15.3674976544
|
||
3 0.5986167362 16.2891900041
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.814287794186043
|
||
@@ 1 2 -108.732568572310200
|
||
@@ 1 3 -108.698697000668744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7878 %
|
||
|
||
Double Excitation Contribution : 97.2122 %
|
||
|
||
||T1||/||T2|| : 0.1693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.053041 |
|
||
| 2 2 | 1 1 | 55 | | -0.097985 |
|
||
| 3 3 | 1 1 | 70 | | -0.097985 |
|
||
| 5 5 | 1 1 | 85 | | 0.039508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.370608 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.370608 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.743695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9227
|
||
|
||
Printed all single excitations greater than 0.033393
|
||
|
||
Printed all double excitations greater than 0.197193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9219 %
|
||
|
||
Double Excitation Contribution : 7.0781 %
|
||
|
||
||T1||/||T2|| : 3.6233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.946318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.089769 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.089769 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.063963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.192792
|
||
|
||
Printed all double excitations greater than 0.053210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.6919 %
|
||
|
||
Double Excitation Contribution : 35.3081 %
|
||
|
||
||T1||/||T2|| : 1.3536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.558965 |
|
||
| 3 3 | 1 1 | 70 | | -0.558965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349999 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.149276 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.349999 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.149276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.160863
|
||
|
||
Printed all double excitations greater than 0.118841
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4824400963 13.1278628185
|
||
2 0.5361644312 14.5897763372
|
||
3 0.6142767523 16.7153207174
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.814873640606251
|
||
@@ 1 2 -108.761149305697089
|
||
@@ 1 3 -108.683036984624010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0876 % / 98.8783 %
|
||
|
||
||T1||/||T2|| : 0.1022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.067521 |
|
||
| 3 3 | 1 1 | 70 | | -0.067521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.953557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
|
||
Printed all single excitations greater than 0.020337
|
||
|
||
|
||
Printed all double excitations greater than 0.198963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3600 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3606 % / 1.2794 %
|
||
|
||
||T1||/||T2|| : 7.7444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.962088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.044471 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.044471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
|
||
Printed all double excitations greater than 0.025612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3378 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8382 % / 0.8239 %
|
||
|
||
||T1||/||T2|| : 6.0468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.669802 |
|
||
| 3 3 | 1 1 | 70 | | 0.669802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.118057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.197320
|
||
|
||
|
||
Printed all double excitations greater than 0.032632
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4489836285 12.2174660182
|
||
2 0.5632622149 15.3271445404
|
||
3 0.6146144809 16.7245107815
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.848330108433117
|
||
@@ 2 2 -108.734051522005572
|
||
@@ 2 3 -108.682699255972395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.3962 %
|
||
|
||
Double Excitation Contribution : 29.6038 %
|
||
|
||
||T1||/||T2|| : 1.5421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.820052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.166277 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.395908 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.225030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.167805
|
||
|
||
Printed all double excitations greater than 0.108819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4313 %
|
||
|
||
Double Excitation Contribution : 4.5687 %
|
||
|
||
||T1||/||T2|| : 4.5704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.967315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.063092 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.043926 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.048823 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.044496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.195378
|
||
|
||
Printed all double excitations greater than 0.042749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.5266 %
|
||
|
||
Double Excitation Contribution : 61.4734 %
|
||
|
||
||T1||/||T2|| : 0.7917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.406785 |
|
||
| 6 5 | 1 1 | 66 | | 0.450786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.438943 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.177199 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.545724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.124140
|
||
|
||
Printed all double excitations greater than 0.156810
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3840499533 10.4505308351
|
||
2 0.5285699817 14.3831208546
|
||
3 0.5447090171 14.8222863481
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.913263783599007
|
||
@@ 2 2 -108.768743755173546
|
||
@@ 2 3 -108.752604719758196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1860 % / 2.9158 %
|
||
|
||
||T1||/||T2|| : 5.5892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.962737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.099680 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.037734 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047716 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.063072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.196874
|
||
|
||
|
||
Printed all double excitations greater than 0.035224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5687 %
|
||
|
||
Double Excitation Contribution (+/-): 11.6176 % / 69.8137 %
|
||
|
||
||T1||/||T2|| : 0.4775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.321322 |
|
||
| 2 1 | 1 2 | 16 | | 0.265178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.323093 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.546623 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.574334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.086183
|
||
|
||
|
||
Printed all double excitations greater than 0.180479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3057 % / 1.1849 %
|
||
|
||
||T1||/||T2|| : 8.1296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.965964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.025435 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.031568 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.032518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198504
|
||
|
||
|
||
Printed all double excitations greater than 0.024417
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4489836285 12.2174660182
|
||
2 0.5632622149 15.3271445404
|
||
3 0.6146144809 16.7245107815
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.848330108433132
|
||
@@ 3 2 -108.734051522005572
|
||
@@ 3 3 -108.682699255972423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.3962 %
|
||
|
||
Double Excitation Contribution : 29.6038 %
|
||
|
||
||T1||/||T2|| : 1.5421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.820052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.395908 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.166277 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.225030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.167805
|
||
|
||
Printed all double excitations greater than 0.108819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4313 %
|
||
|
||
Double Excitation Contribution : 4.5687 %
|
||
|
||
||T1||/||T2|| : 4.5704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.967315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.043926 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.063092 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.048823 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.044496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.195378
|
||
|
||
Printed all double excitations greater than 0.042749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.5266 %
|
||
|
||
Double Excitation Contribution : 61.4734 %
|
||
|
||
||T1||/||T2|| : 0.7917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.406785 |
|
||
| 7 5 | 1 1 | 66 | | 0.450786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.438943 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.545724 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.177199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.124140
|
||
|
||
Printed all double excitations greater than 0.156810
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3840499533 10.4505308351
|
||
2 0.5285699817 14.3831208546
|
||
3 0.5447090171 14.8222863481
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.913263783599007
|
||
@@ 3 2 -108.768743755173560
|
||
@@ 3 3 -108.752604719758210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1860 % / 2.9158 %
|
||
|
||
||T1||/||T2|| : 5.5892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.962737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047716 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.037734 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.099680 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.063072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.196874
|
||
|
||
|
||
Printed all double excitations greater than 0.035224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5687 %
|
||
|
||
Double Excitation Contribution (+/-): 11.6176 % / 69.8137 %
|
||
|
||
||T1||/||T2|| : 0.4775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.321322 |
|
||
| 3 1 | 1 2 | 16 | | 0.265178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.546623 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.323093 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.574334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.086183
|
||
|
||
|
||
Printed all double excitations greater than 0.180479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3057 % / 1.1849 %
|
||
|
||
||T1||/||T2|| : 8.1296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.965964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.025435 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.032518 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.031568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198504
|
||
|
||
|
||
Printed all double excitations greater than 0.024417
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5449482585 14.8287964360
|
||
2 0.5986168450 16.2891929647
|
||
3 0.6240195183 16.9804348667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.752365478421609
|
||
@@ 4 2 -108.698696891869531
|
||
@@ 4 3 -108.673294218609698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0333 %
|
||
|
||
Double Excitation Contribution : 99.9667 %
|
||
|
||
||T1||/||T2|| : 0.0182
|
||
|
||
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 | 35 | | -0.012308 |
|
||
| 2 3 | 11 1 | 42 | | -0.003680 |
|
||
| 3 2 | 4 1 | 20 | | 0.012308 |
|
||
| 3 2 | 11 1 | 27 | | 0.003681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482688 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482701 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482689 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.003649
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.0998 %
|
||
|
||
Double Excitation Contribution : 48.9002 %
|
||
|
||
||T1||/||T2|| : 1.0222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.496786 |
|
||
| 3 2 | 1 1 | 17 | | 0.496786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.378858 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.243266 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.243266 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.378858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.142968
|
||
|
||
Printed all double excitations greater than 0.139857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.5217 %
|
||
|
||
Double Excitation Contribution : 27.4783 %
|
||
|
||
||T1||/||T2|| : 1.6246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.596004 |
|
||
| 3 2 | 1 1 | 17 | | 0.596004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.233061 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.233060 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.233061 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.233060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.170319
|
||
|
||
Printed all double excitations greater than 0.104840
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4824400655 13.1278619802
|
||
2 0.5402416192 14.7007222676
|
||
3 0.6180420043 16.8177784356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.814873671415626
|
||
@@ 4 2 -108.757072117651106
|
||
@@ 4 3 -108.679271732647877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0876 % / 98.8784 %
|
||
|
||
||T1||/||T2|| : 0.1022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.067520 |
|
||
| 3 2 | 1 1 | 17 | | -0.067520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.486254 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.467302 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.467302 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.486254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.020337
|
||
|
||
|
||
Printed all double excitations greater than 0.198963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2243 % / 93.0375 %
|
||
|
||
||T1||/||T2|| : 0.2688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.177788 |
|
||
| 3 2 | 1 1 | 17 | | -0.177788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.493294 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.433130 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.433130 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.493294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.051916
|
||
|
||
|
||
Printed all double excitations greater than 0.193144
|
||
|
||
|
||
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 : 82.9743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7635 % / 16.2622 %
|
||
|
||
||T1||/||T2|| : 2.2076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.635969 |
|
||
| 3 2 | 1 1 | 17 | | 0.635969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.129299 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.127816 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.211332 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.211332 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.127816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.182180
|
||
|
||
|
||
Printed all double excitations greater than 0.082524
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2613911255 7.1128143449
|
||
2 0.4432893996 12.0625181687
|
||
3 0.5732963257 15.6001865836
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.035922611404914
|
||
@@ 5 2 -108.854024337302178
|
||
@@ 5 3 -108.724017411241618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9079 %
|
||
|
||
Double Excitation Contribution : 4.0921 %
|
||
|
||
||T1||/||T2|| : 4.8412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.682675 |
|
||
| 7 3 | 1 1 | 73 | | -0.682675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.043723 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.043723 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.049471 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049927 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.049471 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.049927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195865
|
||
|
||
Printed all double excitations greater than 0.040458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1951 %
|
||
|
||
Double Excitation Contribution : 3.8049 %
|
||
|
||
||T1||/||T2|| : 5.0281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | -0.247098 |
|
||
| 5 1 | 2 2 | 30 | | -0.314682 |
|
||
| 5 1 | 3 2 | 31 | | -0.270375 |
|
||
| 6 2 | 1 1 | 57 | | 0.591281 |
|
||
| 7 3 | 1 1 | 73 | | 0.591281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049612 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.196158
|
||
|
||
Printed all double excitations greater than 0.039012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1533 %
|
||
|
||
Double Excitation Contribution : 5.8467 %
|
||
|
||
||T1||/||T2|| : 4.0129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.919066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.061307 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.048497 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.078829 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.078829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.194065
|
||
|
||
Printed all double excitations greater than 0.048360
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1455733542 3.9612524713
|
||
2 0.1973130082 5.3691600759
|
||
3 0.5219732869 14.2036156573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.151740382720078
|
||
@@ 5 2 -109.100000728693288
|
||
@@ 5 3 -108.775340449996889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1695 % / 0.4301 %
|
||
|
||
||T1||/||T2|| : 12.8753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.686716 |
|
||
| 7 3 | 1 1 | 73 | | 0.686716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003269 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003244 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003269 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003244 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003771 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004592 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003799 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003871 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003235 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003771 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004592 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003799 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003871 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003235 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008202 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004092 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.005594 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003533 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003952 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003114 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004023 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003251 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003114 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003251 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004023 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006275 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005594 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009862 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006064 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003533 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006688 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005150 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003696 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004510 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.008202 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004092 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003952 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003118 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003118 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005200 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004222 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005829 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003590 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003739 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005829 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003739 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009862 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003881 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003187 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005606 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009862 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003187 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005606 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004475 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003249 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003986 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003671 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003784 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009764 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003500 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004115 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005208 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005999 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.008007 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010173 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006983 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010173 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006983 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006559 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003859 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003515 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003274 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003876 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005200 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004222 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009862 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003187 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003739 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003671 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003784 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005829 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003590 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003739 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005606 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009862 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003881 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003187 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005606 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004475 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003249 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003986 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005829 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010173 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006983 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005208 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004115 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006559 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003859 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003515 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005999 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008007 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010173 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006983 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009764 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003500 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003274 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003876 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003114 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003114 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006275 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009862 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006064 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004510 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006688 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005150 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.199399
|
||
|
||
|
||
Printed all double excitations greater than 0.003097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3238 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0974 % / 0.5788 %
|
||
|
||
||T1||/||T2|| : 12.1199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.690119 |
|
||
| 7 3 | 1 1 | 73 | | 0.690119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003462 |
|
||
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003359 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003462 |
|
||
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003359 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.003806 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004618 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003778 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003875 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003315 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003806 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004618 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003778 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003875 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003315 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.007734 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003647 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.011443 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.013997 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.009255 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.006413 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003392 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009525 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006827 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003797 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004930 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003928 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003600 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003831 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003920 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003920 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.011443 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003549 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.013997 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.009255 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009525 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006827 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004930 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003928 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003600 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003831 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.006413 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.007734 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003647 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003392 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003797 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005080 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004330 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005531 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003597 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003624 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010083 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003943 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.003467 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005653 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003812 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004205 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003388 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004005 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004032 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003723 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.010161 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003536 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004043 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005144 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.004612 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.006266 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003293 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008328 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010065 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006920 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003421 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003854 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005080 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004330 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003812 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004032 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003723 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005531 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003597 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003624 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010083 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003943 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003467 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005653 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004205 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003388 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004005 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003421 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005144 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.004612 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004043 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003293 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006266 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008328 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010065 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006920 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010161 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003536 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003854 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004739 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005267 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006004 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005697 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004379 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005840 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004201 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004739 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005267 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006004 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003549 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005697 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004379 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005840 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.003289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2954 % / 1.4246 %
|
||
|
||
||T1||/||T2|| : 7.5592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.868345 |
|
||
| 5 1 | 2 2 | 30 | | 0.320715 |
|
||
| 5 1 | 3 2 | 31 | | 0.337786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.038050 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.038050 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.028048 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.028048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
|
||
Printed all double excitations greater than 0.026229
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2539527459 6.9104057404
|
||
2 0.5667174018 15.4211649596
|
||
3 0.7043928388 19.1675041722
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.043360990980716
|
||
@@ 6 2 -108.730596335072747
|
||
@@ 6 3 -108.592920898068400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2505 %
|
||
|
||
Double Excitation Contribution : 5.7495 %
|
||
|
||
||T1||/||T2|| : 4.0488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.955429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.052748 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.134219 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.081780 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.050276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.194165
|
||
|
||
Printed all double excitations greater than 0.047956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1857 %
|
||
|
||
Double Excitation Contribution : 4.8143 %
|
||
|
||
||T1||/||T2|| : 4.4465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.900549 |
|
||
| 5 2 | 2 1 | 34 | | 0.224019 |
|
||
| 5 2 | 3 1 | 35 | | 0.280858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.068898 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.045776 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.051689 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.048723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195126
|
||
|
||
Printed all double excitations greater than 0.043883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7873 %
|
||
|
||
Double Excitation Contribution : 8.2127 %
|
||
|
||
||T1||/||T2|| : 3.3431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.330589 |
|
||
| 5 2 | 2 1 | 34 | | -0.782495 |
|
||
| 5 2 | 3 1 | 35 | | -0.385553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.137094 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.100728 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.071091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.191611
|
||
|
||
Printed all double excitations greater than 0.057316
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2097974949 5.7088802408
|
||
2 0.5335776304 14.5193859074
|
||
3 0.6826511572 18.5758829196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.087516241969865
|
||
@@ 6 2 -108.763736106470702
|
||
@@ 6 3 -108.614662579710824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2297 % / 1.0694 %
|
||
|
||
||T1||/||T2|| : 8.7164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.975009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031215 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048203 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.025054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198697
|
||
|
||
|
||
Printed all double excitations greater than 0.022796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1805 % / 0.9525 %
|
||
|
||
||T1||/||T2|| : 9.3412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.842843 |
|
||
| 5 2 | 2 1 | 34 | | 0.332260 |
|
||
| 5 2 | 3 1 | 35 | | 0.383761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.031189 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.027048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.021289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2251 % / 1.4323 %
|
||
|
||
||T1||/||T2|| : 7.7029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | -0.467985 |
|
||
| 5 2 | 2 1 | 34 | | 0.735466 |
|
||
| 5 2 | 3 1 | 35 | | 0.372107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.027006 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.032119 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.033488 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.038930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
|
||
Printed all single excitations greater than 0.198336
|
||
|
||
|
||
Printed all double excitations greater than 0.025748
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2539527459 6.9104057404
|
||
2 0.5667174018 15.4211649596
|
||
3 0.7043928388 19.1675041722
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.043360990980730
|
||
@@ 7 2 -108.730596335072761
|
||
@@ 7 3 -108.592920898068400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2505 %
|
||
|
||
Double Excitation Contribution : 5.7495 %
|
||
|
||
||T1||/||T2|| : 4.0488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.955429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.052748 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.081780 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.134219 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.050276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.194165
|
||
|
||
Printed all double excitations greater than 0.047956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1857 %
|
||
|
||
Double Excitation Contribution : 4.8143 %
|
||
|
||
||T1||/||T2|| : 4.4465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.900549 |
|
||
| 5 3 | 2 1 | 42 | | 0.224019 |
|
||
| 5 3 | 3 1 | 43 | | 0.280858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.045776 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.068898 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.051689 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.048723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195126
|
||
|
||
Printed all double excitations greater than 0.043883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7873 %
|
||
|
||
Double Excitation Contribution : 8.2127 %
|
||
|
||
||T1||/||T2|| : 3.3431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.330589 |
|
||
| 5 3 | 2 1 | 42 | | -0.782495 |
|
||
| 5 3 | 3 1 | 43 | | -0.385553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.100728 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.137094 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.071091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.191611
|
||
|
||
Printed all double excitations greater than 0.057316
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2097974949 5.7088802408
|
||
2 0.5335776304 14.5193859074
|
||
3 0.6826511572 18.5758829196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.087516241969865
|
||
@@ 7 2 -108.763736106470702
|
||
@@ 7 3 -108.614662579710824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2297 % / 1.0694 %
|
||
|
||
||T1||/||T2|| : 8.7164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.975009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.025054 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048203 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198697
|
||
|
||
|
||
Printed all double excitations greater than 0.022796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1805 % / 0.9525 %
|
||
|
||
||T1||/||T2|| : 9.3412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.842843 |
|
||
| 5 3 | 2 1 | 42 | | 0.332260 |
|
||
| 5 3 | 3 1 | 43 | | 0.383761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.031189 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.027048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.021289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2251 % / 1.4323 %
|
||
|
||
||T1||/||T2|| : 7.7029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | -0.467985 |
|
||
| 5 3 | 2 1 | 42 | | 0.735466 |
|
||
| 5 3 | 3 1 | 43 | | 0.372107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.027006 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.032119 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.033488 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.038930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
|
||
Printed all single excitations greater than 0.198336
|
||
|
||
|
||
Printed all double excitations greater than 0.025748
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2414107759 6.5691213756
|
||
2 0.2613912962 7.1128189887
|
||
3 0.7532263494 20.4963315906
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.055902960992256
|
||
@@ 8 2 -109.035922440749175
|
||
@@ 8 3 -108.544087387498209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1286 %
|
||
|
||
Double Excitation Contribution : 2.8714 %
|
||
|
||
||T1||/||T2|| : 5.8160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.685430 |
|
||
| 7 2 | 1 1 | 17 | | -0.685430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007420 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007420 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.006908 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008886 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.007061 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.006907 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008886 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.007061 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010629 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.026050 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.016254 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.014980 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011018 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008129 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009767 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007980 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.019050 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.022468 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.015787 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011018 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009207 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011843 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008473 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.012071 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.008096 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.026050 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.016254 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.014980 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011018 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008129 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011843 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008473 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009767 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007980 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.012071 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.008096 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010629 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.019050 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.022468 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.015787 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011018 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009207 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009962 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008629 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019895 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007393 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011402 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007393 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011092 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019895 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011092 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007779 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.006878 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008267 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011402 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009422 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009422 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020686 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020686 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014059 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014059 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008232 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009962 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008629 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011402 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007393 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011402 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007393 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019895 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011092 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019895 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011092 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007779 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.006878 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008267 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020686 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009422 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009422 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020686 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014059 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014059 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008232 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010629 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.009666 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011018 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008185 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.013463 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.013560 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.008859 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008693 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014592 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008809 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007275 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011018 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007107 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011843 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007818 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007653 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008473 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.019775 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012288 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010629 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.008859 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011018 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007107 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.019775 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.009666 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008809 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012288 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008693 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011018 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008185 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011843 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.007818 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007653 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008473 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.013463 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.013560 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014592 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.197108
|
||
|
||
Printed all double excitations greater than 0.006778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9080 %
|
||
|
||
Double Excitation Contribution : 4.0920 %
|
||
|
||
||T1||/||T2|| : 4.8413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.682673 |
|
||
| 7 2 | 1 1 | 17 | | 0.682673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.049470 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.049928 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.049470 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.049928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195865
|
||
|
||
Printed all double excitations greater than 0.040457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6787 %
|
||
|
||
Double Excitation Contribution : 9.3213 %
|
||
|
||
||T1||/||T2|| : 3.1190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.660371 |
|
||
| 7 2 | 2 1 | 18 | | 0.660414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.069483 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.081653 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.069479 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.081657 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.093920 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.074422 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.074418 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.093916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.190451
|
||
|
||
Printed all double excitations greater than 0.061062
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1973124286 5.3691443028
|
||
2 0.2328099281 6.3350804006
|
||
3 0.7502904725 20.4164423164
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.100001308347046
|
||
@@ 8 2 -109.064503808830850
|
||
@@ 8 3 -108.547023264395037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3238 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0974 % / 0.5788 %
|
||
|
||
||T1||/||T2|| : 12.1197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.690117 |
|
||
| 7 2 | 1 1 | 17 | | 0.690117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003462 |
|
||
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003360 |
|
||
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003462 |
|
||
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003360 |
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003875 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003875 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003315 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003315 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003806 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004618 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003778 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003806 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004618 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003778 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.007207 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007057 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005279 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005515 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004017 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011974 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008715 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007625 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004187 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.007207 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.007057 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005279 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005515 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004017 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011974 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003548 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008715 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007625 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004187 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005080 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004330 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010083 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003468 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003624 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004036 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003722 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003597 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005653 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003812 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003943 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004204 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003387 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004007 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005530 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010159 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003536 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004043 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005144 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004612 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003294 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003421 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006264 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.008327 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004379 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010066 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006920 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003854 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005080 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004330 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003597 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005530 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003624 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003812 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003943 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010083 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003468 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005653 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004204 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003387 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004007 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004036 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003722 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010066 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005144 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004043 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003294 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004612 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006264 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.008327 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003421 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004379 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006920 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010159 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003536 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003854 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004740 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005268 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.005467 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005599 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.003666 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006713 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004112 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003479 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005697 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003393 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005841 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003921 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003797 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004201 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006625 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003619 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004740 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005268 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.003666 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005697 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006625 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004112 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003619 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003393 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005841 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.003921 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003797 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004201 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.005467 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003548 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005599 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006713 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.003289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9255 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1181 % / 0.9564 %
|
||
|
||
||T1||/||T2|| : 9.5953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.691406 |
|
||
| 7 2 | 1 1 | 17 | | 0.691406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.024699 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025049 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.024699 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
|
||
Printed all double excitations greater than 0.020731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2336 % / 2.2059 %
|
||
|
||
||T1||/||T2|| : 6.3240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.680460 |
|
||
| 7 2 | 2 1 | 18 | | 0.680420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.040028 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.040025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.197545
|
||
|
||
|
||
Printed all double excitations greater than 0.031237
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2973137368998948
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3368570990055986
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3296214455667013
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3308922220751214
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3310873323654278
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3311611252490110
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3312001114615981
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3312157098724242
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3312180874887787
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3312188030493388
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3312188292409814
|
||
Iter. 11: Coupled cluster CC3 energy : -109.3312190311964684
|
||
Iter. 12: Coupled cluster CC3 energy : -109.3312190390255125
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.331219039026
|
||
Final 2-norm of the CC vector function: 3.39828780D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8573436508
|
||
|
||
Total RSTAR energy: -109.2973137369
|
||
|
||
Total CC3 energy: -109.3312190390
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29805
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.598617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3945210262 10.7354632233
|
||
2 0.5209034853 14.1745048736
|
||
3 0.5360710706 14.5872358650
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.936698012808392
|
||
@@ 1 2 -108.810315553768817
|
||
@@ 1 3 -108.795147968461379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3941 %
|
||
|
||
Double Excitation Contribution : 98.6059 %
|
||
|
||
||T1||/||T2|| : 0.1189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.040268 |
|
||
| 2 2 | 1 1 | 55 | | -0.068536 |
|
||
| 3 3 | 1 1 | 70 | | -0.068536 |
|
||
| 5 5 | 1 1 | 85 | | 0.024267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.363447 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.363447 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.757142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9214
|
||
|
||
Printed all single excitations greater than 0.023614
|
||
|
||
Printed all double excitations greater than 0.198601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1247 %
|
||
|
||
Double Excitation Contribution : 98.8753 %
|
||
|
||
||T1||/||T2|| : 0.1067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 30 | | -0.039619 |
|
||
| 2 2 | 1 1 | 55 | | -0.063789 |
|
||
| 3 3 | 1 1 | 70 | | 0.063789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.395020 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.395020 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.491259 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.491259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8969
|
||
|
||
Printed all single excitations greater than 0.021211
|
||
|
||
Printed all double excitations greater than 0.198872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.5437 %
|
||
|
||
Double Excitation Contribution : 87.4563 %
|
||
|
||
||T1||/||T2|| : 0.3787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.239821 |
|
||
| 3 3 | 1 1 | 70 | | -0.239821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.340122 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.340122 |
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.236454 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.236454 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.449455 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.449455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9286
|
||
|
||
Printed all single excitations greater than 0.070834
|
||
|
||
Printed all double excitations greater than 0.187036
|
||
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= 0.536071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396449 10.787917
|
||
2 0.523709 14.250848
|
||
3 0.537847 14.635563
|
||
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= 0.537847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396398 10.786527
|
||
2 0.523636 14.248873
|
||
3 0.537803 14.634371
|
||
|
||
Converged root to diff. 0.000044 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.793415782691881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4089 %
|
||
|
||
Double Excitation Contribution : 98.5911 %
|
||
|
||
||T1||/||T2|| : 0.1195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.040113 |
|
||
| 2 2 | 1 1 | 55 | | -0.068974 |
|
||
| 3 3 | 1 1 | 70 | | -0.068974 |
|
||
| 5 5 | 1 1 | 85 | | 0.024511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.363518 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.363518 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.756858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9213
|
||
|
||
Printed all single excitations greater than 0.023739
|
||
|
||
Printed all double excitations greater than 0.198586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1947 %
|
||
|
||
Double Excitation Contribution : 98.8053 %
|
||
|
||
||T1||/||T2|| : 0.1100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 30 | | -0.039156 |
|
||
| 2 2 | 1 1 | 55 | | -0.066499 |
|
||
| 3 3 | 1 1 | 70 | | 0.066499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.385718 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.385718 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.497736 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.497736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8963
|
||
|
||
Printed all single excitations greater than 0.021861
|
||
|
||
Printed all double excitations greater than 0.198802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.4533 %
|
||
|
||
Double Excitation Contribution : 86.5467 %
|
||
|
||
||T1||/||T2|| : 0.3943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.248656 |
|
||
| 3 3 | 1 1 | 70 | | -0.248656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.346614 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.346614 |
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.230911 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.230911 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.442396 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.442396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9284
|
||
|
||
Printed all single excitations greater than 0.073357
|
||
|
||
Printed all double excitations greater than 0.186061
|
||
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= 0.523636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396821 10.798055
|
||
2 0.524248 14.265521
|
||
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= 0.524248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396804 10.797580
|
||
2 0.524224 14.264849
|
||
|
||
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 -108.806995457399410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4105 %
|
||
|
||
Double Excitation Contribution : 98.5895 %
|
||
|
||
||T1||/||T2|| : 0.1196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.040094 |
|
||
| 2 2 | 1 1 | 55 | | -0.069018 |
|
||
| 3 3 | 1 1 | 70 | | -0.069018 |
|
||
| 5 5 | 1 1 | 85 | | 0.024527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.363530 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.363530 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.756813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9213
|
||
|
||
Printed all single excitations greater than 0.023753
|
||
|
||
Printed all double excitations greater than 0.198585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2153 %
|
||
|
||
Double Excitation Contribution : 98.7847 %
|
||
|
||
||T1||/||T2|| : 0.1109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 30 | | -0.039067 |
|
||
| 2 2 | 1 1 | 55 | | -0.067251 |
|
||
| 3 3 | 1 1 | 70 | | 0.067251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.384023 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.384023 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.498689 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.498689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8960
|
||
|
||
Printed all single excitations greater than 0.022048
|
||
|
||
Printed all double excitations greater than 0.198781
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.396804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400464 10.897173
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.400464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400367 10.894549
|
||
|
||
Converged root to diff. 0.000096 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.930851716485847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4396 %
|
||
|
||
Double Excitation Contribution : 98.5604 %
|
||
|
||
||T1||/||T2|| : 0.1209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.039807 |
|
||
| 2 2 | 1 1 | 55 | | -0.069867 |
|
||
| 3 3 | 1 1 | 70 | | -0.069867 |
|
||
| 5 5 | 1 1 | 85 | | 0.024998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.363699 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.363699 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.756271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9211
|
||
|
||
Printed all single excitations greater than 0.023997
|
||
|
||
Printed all double excitations greater than 0.198555
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3966633484 10.7937587750
|
||
2 0.5253980630 14.2968085548
|
||
3 0.5640500995 15.3485839717
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.934555690637666
|
||
@@ 1 2 -108.805820976050001
|
||
@@ 1 3 -108.767168939504231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0752 % / 99.3914 %
|
||
|
||
||T1||/||T2|| : 0.0732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.047070 |
|
||
| 3 3 | 1 1 | 70 | | -0.047070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.956169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.014607
|
||
|
||
|
||
Printed all double excitations greater than 0.199466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4654 % / 1.6709 %
|
||
|
||
||T1||/||T2|| : 6.7682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.959626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.049814 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.049814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.197852
|
||
|
||
|
||
Printed all double excitations greater than 0.029233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.6648 %
|
||
|
||
Double Excitation Contribution (+/-): 58.8432 % / 5.4920 %
|
||
|
||
||T1||/||T2|| : 0.7446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.400060 |
|
||
| 3 3 | 1 1 | 70 | | 0.400060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.730917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9243
|
||
|
||
|
||
Printed all single excitations greater than 0.119440
|
||
|
||
|
||
Printed all double excitations greater than 0.160418
|
||
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= 0.564050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398184 10.835126
|
||
2 0.525718 14.305521
|
||
3 0.565763 15.395204
|
||
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= 0.565763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398133 10.833737
|
||
2 0.525708 14.305252
|
||
3 0.565729 15.394280
|
||
|
||
Converged root to diff. 0.000034 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.765489638870946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0752 % / 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 2 | 1 1 | 55 | | 0.047198 |
|
||
| 3 3 | 1 1 | 70 | | -0.047198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.956078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.014643
|
||
|
||
|
||
Printed all double excitations greater than 0.199463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4628 % / 1.6623 %
|
||
|
||
||T1||/||T2|| : 6.7865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.959763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.049677 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.049677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.197863
|
||
|
||
|
||
Printed all double excitations greater than 0.029156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.0838 %
|
||
|
||
Double Excitation Contribution (+/-): 56.6210 % / 5.2952 %
|
||
|
||
||T1||/||T2|| : 0.7843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.414060 |
|
||
| 3 3 | 1 1 | 70 | | 0.414060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.716932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9257
|
||
|
||
|
||
Printed all single excitations greater than 0.123424
|
||
|
||
|
||
Printed all double excitations greater than 0.157374
|
||
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= 0.525708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399310 10.865788
|
||
2 0.525961 14.312132
|
||
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= 0.525961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399303 10.865588
|
||
2 0.525961 14.312114
|
||
|
||
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 -108.805258497757990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0752 % / 99.3858 %
|
||
|
||
||T1||/||T2|| : 0.0736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.047342 |
|
||
| 3 3 | 1 1 | 70 | | -0.047342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.956004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
|
||
Printed all single excitations greater than 0.014683
|
||
|
||
|
||
Printed all double excitations greater than 0.199460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4608 % / 1.6554 %
|
||
|
||
||T1||/||T2|| : 6.8009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.959847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.049559 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.049559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.197872
|
||
|
||
|
||
Printed all double excitations greater than 0.029095
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.399303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402833 10.961654
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402833
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402739 10.959080
|
||
|
||
Converged root to diff. 0.000095 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.928480240135258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0751 % / 99.3747 %
|
||
|
||
||T1||/||T2|| : 0.0744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.047887 |
|
||
| 3 3 | 1 1 | 70 | | -0.047887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.955773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.014835
|
||
|
||
|
||
Printed all double excitations greater than 0.199449
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4051067799 11.0235162346
|
||
2 0.5259595613 14.3120877024
|
||
3 0.5398678276 14.6905508783
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.926112259100549
|
||
@@ 2 2 -108.805259477690385
|
||
@@ 2 3 -108.791351211466690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.8762 %
|
||
|
||
Double Excitation Contribution : 61.1238 %
|
||
|
||
||T1||/||T2|| : 0.7975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.605741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.216748 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.574301 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.403133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.124702
|
||
|
||
Printed all double excitations greater than 0.156363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.0355 %
|
||
|
||
Double Excitation Contribution : 60.9645 %
|
||
|
||
||T1||/||T2|| : 0.8002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.606758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.489459 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.533540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.124957
|
||
|
||
Printed all double excitations greater than 0.156159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9579 %
|
||
|
||
Double Excitation Contribution : 10.0421 %
|
||
|
||
||T1||/||T2|| : 2.9930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.922450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.075619 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.070516 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.124315 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.147690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
Printed all single excitations greater than 0.189692
|
||
|
||
Printed all double excitations greater than 0.063379
|
||
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= 0.539868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407077 11.077135
|
||
2 0.528307 14.375962
|
||
3 0.541146 14.725343
|
||
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= 0.541146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407041 11.076140
|
||
2 0.528280 14.375219
|
||
3 0.541128 14.724839
|
||
|
||
Converged root to diff. 0.000018 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.790091130322509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.8919 %
|
||
|
||
Double Excitation Contribution : 60.1081 %
|
||
|
||
||T1||/||T2|| : 0.8147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.613742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.215399 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.569643 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.398141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.126320
|
||
|
||
Printed all double excitations greater than 0.155059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.3054 %
|
||
|
||
Double Excitation Contribution : 60.6946 %
|
||
|
||
||T1||/||T2|| : 0.8047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.608784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.478221 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.538917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.125388
|
||
|
||
Printed all double excitations greater than 0.155813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5193 %
|
||
|
||
Double Excitation Contribution : 9.4807 %
|
||
|
||
||T1||/||T2|| : 3.0899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.926658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.075527 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.064641 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.119597 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.136470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.190283
|
||
|
||
Printed all double excitations greater than 0.061581
|
||
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= 0.528280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407370 11.085090
|
||
2 0.528660 14.385573
|
||
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= 0.528660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407359 11.084799
|
||
2 0.528652 14.385354
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.802566995710123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.0563 %
|
||
|
||
Double Excitation Contribution : 59.9437 %
|
||
|
||
||T1||/||T2|| : 0.8175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.615030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.215195 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.568917 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.397283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.126580
|
||
|
||
Printed all double excitations greater than 0.154847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.3262 %
|
||
|
||
Double Excitation Contribution : 60.6738 %
|
||
|
||
||T1||/||T2|| : 0.8051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.608927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.476599 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.539766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
Printed all single excitations greater than 0.125421
|
||
|
||
Printed all double excitations greater than 0.155787
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410228 11.162864
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.410228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410167 11.161198
|
||
|
||
Converged root to diff. 0.000061 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.921052529481869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.5586 %
|
||
|
||
Double Excitation Contribution : 58.4414 %
|
||
|
||
||T1||/||T2|| : 0.8433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.626665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.213255 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.561966 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.389710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.128932
|
||
|
||
Printed all double excitations greater than 0.152894
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.544709
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3739716707 10.1762868149
|
||
2 0.4232973048 11.5185055948
|
||
3 0.4760081508 12.9528406797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.957247368329561
|
||
@@ 2 2 -108.907921734268299
|
||
@@ 2 3 -108.855210888181560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1716 % / 7.8887 %
|
||
|
||
||T1||/||T2|| : 3.3774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.937838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.177754 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.165285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.191770
|
||
|
||
|
||
Printed all double excitations greater than 0.056781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8038 %
|
||
|
||
Double Excitation Contribution (+/-): 19.0457 % / 75.1505 %
|
||
|
||
||T1||/||T2|| : 0.2482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.051315 |
|
||
| 2 1 | 1 2 | 16 | | 0.151581 |
|
||
| 6 5 | 1 1 | 66 | | 0.154964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.417316 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.591629 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.555811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9395
|
||
|
||
|
||
Printed all single excitations greater than 0.048182
|
||
|
||
|
||
Printed all double excitations greater than 0.194109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.1347 %
|
||
|
||
Double Excitation Contribution (+/-): 29.9969 % / 39.8685 %
|
||
|
||
||T1||/||T2|| : 0.6568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.526040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.527143 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.407403 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.434862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.109790
|
||
|
||
|
||
Printed all double excitations greater than 0.167171
|
||
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= 0.476008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374649 10.194709
|
||
2 0.426041 11.593177
|
||
3 0.478892 13.031305
|
||
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= 0.478892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374622 10.193983
|
||
2 0.425930 11.590136
|
||
3 0.478774 13.028106
|
||
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= 0.478774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374622 10.193994
|
||
2 0.425934 11.590256
|
||
3 0.478779 13.028235
|
||
|
||
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 -108.852440212554086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1722 % / 7.5942 %
|
||
|
||
||T1||/||T2|| : 3.4461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.939360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.174561 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.160296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.192077
|
||
|
||
|
||
Printed all double excitations greater than 0.055737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7466 %
|
||
|
||
Double Excitation Contribution (+/-): 18.7463 % / 75.5072 %
|
||
|
||
||T1||/||T2|| : 0.2469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.052639 |
|
||
| 2 1 | 1 2 | 16 | | 0.154251 |
|
||
| 6 5 | 1 1 | 66 | | 0.149994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.413909 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.591293 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.560354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
|
||
Printed all single excitations greater than 0.047944
|
||
|
||
|
||
Printed all double excitations greater than 0.194168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.9059 %
|
||
|
||
Double Excitation Contribution (+/-): 30.4832 % / 40.6109 %
|
||
|
||
||T1||/||T2|| : 0.6376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.514348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.531289 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.414978 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.436226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.107528
|
||
|
||
|
||
Printed all double excitations greater than 0.168635
|
||
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= 0.425934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375108 10.207218
|
||
2 0.427949 11.645098
|
||
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= 0.427949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375106 10.207152
|
||
2 0.427875 11.643059
|
||
|
||
Converged root to diff. 0.000075 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.903344482999955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 7.3850 %
|
||
|
||
||T1||/||T2|| : 3.4973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.940437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.172214 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.156715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.192294
|
||
|
||
|
||
Printed all double excitations greater than 0.054983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7154 %
|
||
|
||
Double Excitation Contribution (+/-): 18.5297 % / 75.7549 %
|
||
|
||
||T1||/||T2|| : 0.2462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.053646 |
|
||
| 2 1 | 1 2 | 16 | | 0.156162 |
|
||
| 6 5 | 1 1 | 66 | | 0.146579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.411426 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.591086 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.563494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
|
||
Printed all single excitations greater than 0.047814
|
||
|
||
|
||
Printed all double excitations greater than 0.194201
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.375106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375556 10.219401
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.375556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375556 10.219403
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.955662894780943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1741 % / 7.1973 %
|
||
|
||
||T1||/||T2|| : 3.5449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.941404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.170044 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.153507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.192488
|
||
|
||
|
||
Printed all double excitations greater than 0.054300
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4051067799 11.0235162346
|
||
2 0.5259595613 14.3120877024
|
||
3 0.5398678276 14.6905508783
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.926112259100535
|
||
@@ 3 2 -108.805259477690385
|
||
@@ 3 3 -108.791351211466676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.8762 %
|
||
|
||
Double Excitation Contribution : 61.1238 %
|
||
|
||
||T1||/||T2|| : 0.7975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.605741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.574301 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.216748 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.403133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.124702
|
||
|
||
Printed all double excitations greater than 0.156363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.0355 %
|
||
|
||
Double Excitation Contribution : 60.9645 %
|
||
|
||
||T1||/||T2|| : 0.8002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.606758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.533540 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.489459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.124957
|
||
|
||
Printed all double excitations greater than 0.156159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9579 %
|
||
|
||
Double Excitation Contribution : 10.0421 %
|
||
|
||
||T1||/||T2|| : 2.9930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.922450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.075619 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.124315 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.070516 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.147690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
Printed all single excitations greater than 0.189692
|
||
|
||
Printed all double excitations greater than 0.063379
|
||
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= 0.539868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407077 11.077135
|
||
2 0.528307 14.375962
|
||
3 0.541146 14.725343
|
||
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= 0.541146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407041 11.076140
|
||
2 0.528280 14.375219
|
||
3 0.541128 14.724839
|
||
|
||
Converged root to diff. 0.000018 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.790091130322509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.8919 %
|
||
|
||
Double Excitation Contribution : 60.1081 %
|
||
|
||
||T1||/||T2|| : 0.8147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.613742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.569643 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.215399 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.398141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.126320
|
||
|
||
Printed all double excitations greater than 0.155059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.3054 %
|
||
|
||
Double Excitation Contribution : 60.6946 %
|
||
|
||
||T1||/||T2|| : 0.8047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.608784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.538917 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.478221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.125388
|
||
|
||
Printed all double excitations greater than 0.155813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5193 %
|
||
|
||
Double Excitation Contribution : 9.4807 %
|
||
|
||
||T1||/||T2|| : 3.0899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.926658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.075527 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.119597 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.064641 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.136470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.190283
|
||
|
||
Printed all double excitations greater than 0.061581
|
||
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= 0.528280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407370 11.085090
|
||
2 0.528660 14.385573
|
||
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= 0.528660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407359 11.084799
|
||
2 0.528652 14.385354
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.802566995710123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.0563 %
|
||
|
||
Double Excitation Contribution : 59.9437 %
|
||
|
||
||T1||/||T2|| : 0.8175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.615030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.568917 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.215195 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.397283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.126580
|
||
|
||
Printed all double excitations greater than 0.154847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.3262 %
|
||
|
||
Double Excitation Contribution : 60.6738 %
|
||
|
||
||T1||/||T2|| : 0.8051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.608927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.539766 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.476599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
Printed all single excitations greater than 0.125421
|
||
|
||
Printed all double excitations greater than 0.155787
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410228 11.162864
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.410228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410167 11.161198
|
||
|
||
Converged root to diff. 0.000061 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.921052529481855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.5586 %
|
||
|
||
Double Excitation Contribution : 58.4414 %
|
||
|
||
||T1||/||T2|| : 0.8433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.626665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.561966 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.213255 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.389710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.128932
|
||
|
||
Printed all double excitations greater than 0.152894
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.544709
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3739716707 10.1762868149
|
||
2 0.4232973048 11.5185055948
|
||
3 0.4760081508 12.9528406797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.957247368329561
|
||
@@ 3 2 -108.907921734268299
|
||
@@ 3 3 -108.855210888181574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1716 % / 7.8887 %
|
||
|
||
||T1||/||T2|| : 3.3774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.937838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.177754 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.165285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.191770
|
||
|
||
|
||
Printed all double excitations greater than 0.056781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8038 %
|
||
|
||
Double Excitation Contribution (+/-): 19.0457 % / 75.1505 %
|
||
|
||
||T1||/||T2|| : 0.2482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.051315 |
|
||
| 3 1 | 1 2 | 16 | | 0.151581 |
|
||
| 7 5 | 1 1 | 66 | | 0.154964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.591629 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.417316 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.555811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9395
|
||
|
||
|
||
Printed all single excitations greater than 0.048182
|
||
|
||
|
||
Printed all double excitations greater than 0.194109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.1347 %
|
||
|
||
Double Excitation Contribution (+/-): 29.9969 % / 39.8685 %
|
||
|
||
||T1||/||T2|| : 0.6568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.526040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.407403 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.527143 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.434862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.109790
|
||
|
||
|
||
Printed all double excitations greater than 0.167171
|
||
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= 0.476008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374649 10.194709
|
||
2 0.426041 11.593177
|
||
3 0.478892 13.031305
|
||
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= 0.478892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374622 10.193983
|
||
2 0.425930 11.590136
|
||
3 0.478774 13.028106
|
||
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= 0.478774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.374622 10.193994
|
||
2 0.425934 11.590256
|
||
3 0.478779 13.028235
|
||
|
||
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 -108.852440212554086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1722 % / 7.5942 %
|
||
|
||
||T1||/||T2|| : 3.4461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.939360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.174561 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.160296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.192077
|
||
|
||
|
||
Printed all double excitations greater than 0.055737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7466 %
|
||
|
||
Double Excitation Contribution (+/-): 18.7463 % / 75.5072 %
|
||
|
||
||T1||/||T2|| : 0.2469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.052639 |
|
||
| 3 1 | 1 2 | 16 | | 0.154251 |
|
||
| 7 5 | 1 1 | 66 | | 0.149994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.591293 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.413909 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.560354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
|
||
Printed all single excitations greater than 0.047944
|
||
|
||
|
||
Printed all double excitations greater than 0.194168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.9059 %
|
||
|
||
Double Excitation Contribution (+/-): 30.4832 % / 40.6109 %
|
||
|
||
||T1||/||T2|| : 0.6376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.514348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.414978 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.531289 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.436226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.107528
|
||
|
||
|
||
Printed all double excitations greater than 0.168635
|
||
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= 0.425934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375108 10.207218
|
||
2 0.427949 11.645098
|
||
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= 0.427949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375106 10.207152
|
||
2 0.427875 11.643059
|
||
|
||
Converged root to diff. 0.000075 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.903344482999941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 7.3850 %
|
||
|
||
||T1||/||T2|| : 3.4973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.940437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.172214 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.156715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.192294
|
||
|
||
|
||
Printed all double excitations greater than 0.054983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7154 %
|
||
|
||
Double Excitation Contribution (+/-): 18.5297 % / 75.7549 %
|
||
|
||
||T1||/||T2|| : 0.2462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.053646 |
|
||
| 3 1 | 1 2 | 16 | | 0.156162 |
|
||
| 7 5 | 1 1 | 66 | | 0.146579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.591086 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.411426 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.563494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
|
||
Printed all single excitations greater than 0.047814
|
||
|
||
|
||
Printed all double excitations greater than 0.194201
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.375106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375556 10.219401
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.375556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375556 10.219403
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.955662894780943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1741 % / 7.1973 %
|
||
|
||
||T1||/||T2|| : 3.5449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.941404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.170044 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.153507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.192488
|
||
|
||
|
||
Printed all double excitations greater than 0.054300
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.624020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4624815491 12.5847631223
|
||
2 0.5197136772 14.1421285500
|
||
3 0.5353240674 14.5669088743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.868737489937203
|
||
@@ 4 2 -108.811505361804763
|
||
@@ 4 3 -108.795894971644458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5848 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 | 35 | | -0.011529 |
|
||
| 2 3 | 11 1 | 42 | | -0.003642 |
|
||
| 3 2 | 4 1 | 20 | | 0.011529 |
|
||
| 3 2 | 11 1 | 27 | | 0.003642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482785 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482785 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482785 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.003435
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5850 %
|
||
|
||
Double Excitation Contribution : 99.4150 %
|
||
|
||
||T1||/||T2|| : 0.0767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.045774 |
|
||
| 3 2 | 1 1 | 17 | | -0.045774 |
|
||
| 4 1 | 1 2 | 9 | | -0.029070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.582709 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.214455 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.499230 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.499230 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.214455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.015298
|
||
|
||
Printed all double excitations greater than 0.199414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9012 %
|
||
|
||
Double Excitation Contribution : 93.0988 %
|
||
|
||
||T1||/||T2|| : 0.2723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.177790 |
|
||
| 3 2 | 1 1 | 17 | | 0.177790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.359572 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.594736 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.594736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.052540
|
||
|
||
Printed all double excitations greater than 0.192975
|
||
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= 0.535324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.464983 12.652826
|
||
2 0.523742 14.251752
|
||
3 0.537868 14.636133
|
||
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= 0.537868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.464913 12.650922
|
||
2 0.523632 14.248760
|
||
3 0.537798 14.634215
|
||
|
||
Converged root to diff. 0.000070 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.793421510194904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6509 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 | 35 | | -0.011548 |
|
||
| 2 3 | 11 1 | 42 | | -0.003644 |
|
||
| 3 2 | 4 1 | 20 | | 0.011548 |
|
||
| 3 2 | 11 1 | 27 | | 0.003644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482709 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482709 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482709 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.003440
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6398 %
|
||
|
||
Double Excitation Contribution : 99.3602 %
|
||
|
||
||T1||/||T2|| : 0.0802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.048680 |
|
||
| 3 2 | 1 1 | 17 | | -0.048680 |
|
||
| 4 1 | 1 2 | 9 | | -0.028608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.563808 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.220387 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.506951 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.506951 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.220387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.015997
|
||
|
||
Printed all double excitations greater than 0.199359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.6934 %
|
||
|
||
Double Excitation Contribution : 92.3066 %
|
||
|
||
||T1||/||T2|| : 0.2887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.188042 |
|
||
| 3 2 | 1 1 | 17 | | 0.188042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.349008 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.596555 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.596555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.055474
|
||
|
||
Printed all double excitations greater than 0.192153
|
||
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= 0.523632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465302 12.661515
|
||
2 0.524247 14.265498
|
||
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= 0.524247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465285 12.661058
|
||
2 0.524221 14.264787
|
||
|
||
Converged root to diff. 0.000026 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.806997753285160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6611 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 | 35 | | -0.011549 |
|
||
| 2 3 | 11 1 | 42 | | -0.003645 |
|
||
| 3 2 | 4 1 | 20 | | 0.011549 |
|
||
| 3 2 | 11 1 | 27 | | 0.003645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482703 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482703 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482703 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.003440
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6496 %
|
||
|
||
Double Excitation Contribution : 99.3504 %
|
||
|
||
||T1||/||T2|| : 0.0809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.049172 |
|
||
| 3 2 | 1 1 | 17 | | -0.049172 |
|
||
| 4 1 | 1 2 | 9 | | -0.028551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.561317 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.220889 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.508025 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.508025 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.220889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.016120
|
||
|
||
Printed all double excitations greater than 0.199349
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.465285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466860 12.703901
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.466860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466818 12.702774
|
||
|
||
Converged root to diff. 0.000041 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.864400680220754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0297 %
|
||
|
||
Double Excitation Contribution : 99.9703 %
|
||
|
||
||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 | 35 | | -0.011564 |
|
||
| 2 3 | 11 1 | 42 | | -0.003647 |
|
||
| 3 2 | 4 1 | 20 | | 0.011564 |
|
||
| 3 2 | 11 1 | 27 | | 0.003647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482659 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482659 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482659 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.003445
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.618042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3965472003 10.7905982247
|
||
2 0.4479263829 12.1886969025
|
||
3 0.5135878615 13.9754366257
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.934671838725464
|
||
@@ 4 2 -108.883292656139503
|
||
@@ 4 3 -108.817631177492942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0752 % / 99.3917 %
|
||
|
||
||T1||/||T2|| : 0.0732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.047054 |
|
||
| 3 2 | 1 1 | 17 | | -0.047054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.483486 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472691 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472691 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.483486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
|
||
Printed all single excitations greater than 0.014602
|
||
|
||
|
||
Printed all double excitations greater than 0.199466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2189 % / 97.8296 %
|
||
|
||
||T1||/||T2|| : 0.1411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.093770 |
|
||
| 3 2 | 1 1 | 17 | | -0.093770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.469903 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.469105 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.469105 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.469903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
|
||
Printed all single excitations greater than 0.027939
|
||
|
||
|
||
Printed all double excitations greater than 0.198039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7544 % / 97.2275 %
|
||
|
||
||T1||/||T2|| : 0.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.093983 |
|
||
| 3 2 | 1 1 | 17 | | -0.093983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.887640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8975
|
||
|
||
|
||
Printed all single excitations greater than 0.028412
|
||
|
||
|
||
Printed all double excitations greater than 0.197972
|
||
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= 0.513588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399660 10.875310
|
||
2 0.451636 12.289634
|
||
3 0.518342 14.104809
|
||
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= 0.518342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399524 10.871608
|
||
2 0.451474 12.285233
|
||
3 0.518137 14.099230
|
||
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= 0.518137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399530 10.871769
|
||
2 0.451481 12.285422
|
||
3 0.518146 14.099470
|
||
|
||
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 -108.813073051705828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0751 % / 99.3845 %
|
||
|
||
||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 | 32 | | -0.047411 |
|
||
| 3 2 | 1 1 | 17 | | -0.047411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.483462 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472521 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472521 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.483462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.014702
|
||
|
||
|
||
Printed all double excitations greater than 0.199459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2161 % / 97.7565 %
|
||
|
||
||T1||/||T2|| : 0.1439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.095610 |
|
||
| 3 2 | 1 1 | 17 | | -0.095610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.472102 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.468048 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.468048 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.472102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
|
||
Printed all single excitations greater than 0.028477
|
||
|
||
|
||
Printed all double excitations greater than 0.197962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7700 % / 96.9928 %
|
||
|
||
||T1||/||T2|| : 0.1513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.099333 |
|
||
| 3 2 | 1 1 | 17 | | -0.099333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.887205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8983
|
||
|
||
|
||
Printed all single excitations greater than 0.029915
|
||
|
||
|
||
Printed all double excitations greater than 0.197750
|
||
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= 0.451481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401413 10.923004
|
||
2 0.453694 12.345642
|
||
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= 0.453694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401352 10.921337
|
||
2 0.453623 12.343717
|
||
|
||
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 -108.877595755871937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0752 % / 99.3794 %
|
||
|
||
||T1||/||T2|| : 0.0741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.047657 |
|
||
| 3 2 | 1 1 | 17 | | -0.047657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.483467 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472398 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472398 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.483467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
|
||
Printed all single excitations greater than 0.014771
|
||
|
||
|
||
Printed all double excitations greater than 0.199454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2146 % / 97.7093 %
|
||
|
||
||T1||/||T2|| : 0.1456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.096773 |
|
||
| 3 2 | 1 1 | 17 | | -0.096773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.473377 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.467347 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.467347 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.473377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
|
||
Printed all single excitations greater than 0.028817
|
||
|
||
|
||
Printed all double excitations greater than 0.197913
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.401352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402777 10.960131
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402739 10.959091
|
||
|
||
Converged root to diff. 0.000038 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.928479856796031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0752 % / 99.3761 %
|
||
|
||
||T1||/||T2|| : 0.0743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.047813 |
|
||
| 3 2 | 1 1 | 17 | | -0.047813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.483466 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472321 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472321 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.483466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.014815
|
||
|
||
|
||
Printed all double excitations greater than 0.199451
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2478394582 6.7440547202
|
||
2 0.3877947388 10.5524316332
|
||
3 0.5581433689 15.1878536561
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.083379580797953
|
||
@@ 5 2 -108.943424300186422
|
||
@@ 5 3 -108.773075670100482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7533 %
|
||
|
||
Double Excitation Contribution : 4.2467 %
|
||
|
||
||T1||/||T2|| : 4.7485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.684144 |
|
||
| 7 3 | 1 1 | 73 | | -0.684144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.060727 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057063 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.060727 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.057063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.195707
|
||
|
||
Printed all double excitations greater than 0.041215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2063 %
|
||
|
||
Double Excitation Contribution : 3.7937 %
|
||
|
||
||T1||/||T2|| : 5.0358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 30 | | -0.250275 |
|
||
| 5 1 | 3 2 | 31 | | -0.214695 |
|
||
| 6 2 | 1 1 | 57 | | 0.634510 |
|
||
| 7 3 | 1 1 | 73 | | 0.634510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056677 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.056677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.196170
|
||
|
||
Printed all double excitations greater than 0.038955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4221 %
|
||
|
||
Double Excitation Contribution : 7.5779 %
|
||
|
||
||T1||/||T2|| : 3.4923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.923200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.072437 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.056263 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.091418 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.091418 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057094 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
Printed all single excitations greater than 0.192273
|
||
|
||
Printed all double excitations greater than 0.055056
|
||
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= 0.558143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248099 6.751119
|
||
2 0.388521 10.572207
|
||
3 0.558267 15.191210
|
||
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= 0.558267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248097 6.751064
|
||
2 0.388516 10.572061
|
||
3 0.558266 15.191188
|
||
|
||
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 -108.772953131918044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7541 %
|
||
|
||
Double Excitation Contribution : 4.2459 %
|
||
|
||
||T1||/||T2|| : 4.7489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.684139 |
|
||
| 7 3 | 1 1 | 73 | | -0.684139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.060653 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057020 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.060653 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.057020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.195708
|
||
|
||
Printed all double excitations greater than 0.041211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2031 %
|
||
|
||
Double Excitation Contribution : 3.7969 %
|
||
|
||
||T1||/||T2|| : 5.0336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 30 | | -0.250906 |
|
||
| 5 1 | 3 2 | 31 | | -0.215214 |
|
||
| 6 2 | 1 1 | 57 | | 0.634166 |
|
||
| 7 3 | 1 1 | 73 | | 0.634166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056654 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.056654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.196166
|
||
|
||
Printed all double excitations greater than 0.038971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4341 %
|
||
|
||
Double Excitation Contribution : 7.5659 %
|
||
|
||
||T1||/||T2|| : 3.4953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.923195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.072348 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.056210 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.091318 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.091318 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057043 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9401
|
||
|
||
Printed all single excitations greater than 0.192285
|
||
|
||
Printed all double excitations greater than 0.055012
|
||
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= 0.388516
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250743 6.823068
|
||
2 0.395606 10.764977
|
||
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= 0.395606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250642 6.820315
|
||
2 0.395343 10.757820
|
||
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= 0.395343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250646 6.820412
|
||
2 0.395352 10.758064
|
||
|
||
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 -108.935867456866305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7642 %
|
||
|
||
Double Excitation Contribution : 4.2358 %
|
||
|
||
||T1||/||T2|| : 4.7548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.684041 |
|
||
| 7 3 | 1 1 | 73 | | -0.684041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.059734 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056627 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.059734 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.056627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.195718
|
||
|
||
Printed all double excitations greater than 0.041162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1730 %
|
||
|
||
Double Excitation Contribution : 3.8270 %
|
||
|
||
||T1||/||T2|| : 5.0130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 30 | | -0.257069 |
|
||
| 5 1 | 3 2 | 31 | | -0.220257 |
|
||
| 6 2 | 1 1 | 57 | | 0.630754 |
|
||
| 7 3 | 1 1 | 73 | | 0.630754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056379 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.056379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.196136
|
||
|
||
Printed all double excitations greater than 0.039125
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252578 6.872997
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.252578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252555 6.872370
|
||
|
||
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 -109.078664079593338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7735 %
|
||
|
||
Double Excitation Contribution : 4.2265 %
|
||
|
||
||T1||/||T2|| : 4.7603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.683981 |
|
||
| 7 3 | 1 1 | 73 | | -0.683981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.059061 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056304 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.059061 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.056304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.195728
|
||
|
||
Printed all double excitations greater than 0.041117
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.521973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1467231897 3.9925410866
|
||
2 0.1922777932 5.2321449065
|
||
3 0.5134559582 13.9718473525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.184495849355329
|
||
@@ 5 2 -109.138941245801618
|
||
@@ 5 3 -108.817763080861681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1705 % / 0.5049 %
|
||
|
||
||T1||/||T2|| : 12.1262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.688572 |
|
||
| 7 3 | 1 1 | 73 | | 0.688572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003313 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003313 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003809 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004740 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003795 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004025 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003809 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004740 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003795 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004025 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010710 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.005075 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008199 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004629 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003707 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004189 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004551 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004142 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004142 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004551 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003866 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008199 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008979 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004819 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004629 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007108 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005498 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003890 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003327 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003340 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004091 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010710 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005075 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003707 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004189 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005509 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004346 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006435 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003798 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003772 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006435 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003772 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010712 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004123 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003321 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005806 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010712 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003321 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005806 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005083 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003708 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004081 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004217 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004496 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011304 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003964 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004225 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005356 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004076 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007165 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009201 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010973 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007215 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010973 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007215 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006892 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003953 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003711 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003374 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004076 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005509 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004346 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010712 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003321 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003772 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004217 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004496 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006435 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003798 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003772 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005806 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010712 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004123 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003321 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005806 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005083 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003708 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004081 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006435 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010973 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007215 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005356 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004225 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006892 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003953 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003711 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004076 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007165 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009201 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010973 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007215 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011304 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003964 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003374 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004076 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003866 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008979 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004819 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004091 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007108 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005498 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003890 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003327 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.003287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1135 % / 0.6053 %
|
||
|
||
||T1||/||T2|| : 11.7517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.691953 |
|
||
| 7 3 | 1 1 | 73 | | 0.691953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.003683 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004629 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003651 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003914 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003683 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004629 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003651 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003914 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010140 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004651 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007895 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012347 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007105 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005663 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004153 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003662 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009825 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007019 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004013 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005061 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004117 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003970 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004205 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004373 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004373 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005410 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007895 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004409 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012347 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004355 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007105 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009825 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007019 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005061 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004117 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003970 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004205 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005663 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010140 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004651 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004153 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003662 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004013 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005279 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004409 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.006048 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003755 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003631 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010818 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004137 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.003558 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005835 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003881 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004471 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003810 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004043 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004535 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004296 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.011468 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003915 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004058 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005183 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.004842 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004374 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.007400 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003403 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009435 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010825 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007135 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003493 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004062 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005279 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004409 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003881 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004535 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004296 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006048 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003755 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003631 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010818 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004137 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003558 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005835 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004471 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003810 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004043 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003493 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005183 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.004842 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004058 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003403 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004374 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007400 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009435 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010825 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007135 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011468 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003915 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004062 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005143 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005697 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006861 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005778 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004767 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006334 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004361 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005143 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005697 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005410 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006861 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004409 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004355 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005778 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004767 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006334 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199280
|
||
|
||
|
||
Printed all double excitations greater than 0.003392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3739 % / 2.0606 %
|
||
|
||
||T1||/||T2|| : 6.3306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.874505 |
|
||
| 5 1 | 2 2 | 30 | | 0.303990 |
|
||
| 5 1 | 3 2 | 31 | | 0.326101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043646 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043646 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.044444 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.044444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197551
|
||
|
||
|
||
Printed all double excitations greater than 0.031206
|
||
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= 0.513456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146772 3.993873
|
||
2 0.192382 5.234985
|
||
3 0.513497 13.972968
|
||
|
||
Converged root to diff. -0.000041 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.817721900910769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1705 % / 0.5049 %
|
||
|
||
||T1||/||T2|| : 12.1263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.688572 |
|
||
| 7 3 | 1 1 | 73 | | 0.688572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003313 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003313 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003809 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004739 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003795 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004024 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003809 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004739 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003795 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004024 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010710 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.005075 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008199 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004629 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003707 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004190 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004551 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004141 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004141 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004551 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003866 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008199 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008980 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004819 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004629 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007108 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005498 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003890 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003327 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003340 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004091 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010710 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005075 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003707 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004190 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005509 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004346 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006435 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003798 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003772 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006435 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003772 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010712 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004123 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003321 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005806 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010712 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003321 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005806 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005083 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003708 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004081 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004216 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004496 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011303 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003964 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004225 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005356 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004077 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007165 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009201 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010973 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007215 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010973 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007215 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006892 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003953 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003711 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003374 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004076 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005509 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004346 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010712 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003321 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003772 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004216 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004496 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006435 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003798 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003772 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005806 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010712 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004123 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003321 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005806 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005083 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003708 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004081 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006435 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010973 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007215 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005356 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004225 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006892 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003953 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003711 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004077 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007165 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009201 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010973 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007215 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011303 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003964 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003374 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004076 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003866 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008980 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004819 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004091 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007108 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005498 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003890 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003327 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.003287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1135 % / 0.6052 %
|
||
|
||
||T1||/||T2|| : 11.7536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.691949 |
|
||
| 7 3 | 1 1 | 73 | | 0.691949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.003684 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004629 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003652 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003914 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003684 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004629 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003652 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003914 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010132 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004649 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007897 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012357 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007111 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005666 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004150 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003658 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009820 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007018 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004011 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005060 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004116 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003969 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004204 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004373 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004373 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005409 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007897 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004405 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012357 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004353 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007111 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009820 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007018 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005060 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004116 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003969 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004204 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005666 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010132 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004649 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004150 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003658 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004011 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005279 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004409 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.006046 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003755 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003631 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010814 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004137 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.003558 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005834 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003882 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004469 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003808 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004042 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004539 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004294 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.011462 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003913 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004058 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005182 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.004840 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004366 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.007394 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003403 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009430 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010820 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007135 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003492 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004061 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005279 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004409 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003882 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004539 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004294 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006046 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003755 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003631 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010814 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004137 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003558 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005834 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004469 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003808 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004042 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003492 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005182 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.004840 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004058 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003403 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004366 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007394 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009430 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010820 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007135 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011462 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003913 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004061 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005143 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005695 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006856 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005776 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004765 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006332 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004360 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005143 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005695 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005409 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006856 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004405 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004353 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005776 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004765 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006332 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199280
|
||
|
||
|
||
Printed all double excitations greater than 0.003391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3736 % / 2.0592 %
|
||
|
||
||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 2 | 29 | | 0.874520 |
|
||
| 5 1 | 2 2 | 30 | | 0.303979 |
|
||
| 5 1 | 3 2 | 31 | | 0.326106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043627 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043627 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.044425 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.044425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
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
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148562 4.042576
|
||
2 0.195600 5.322544
|
||
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= 0.195600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148548 4.042207
|
||
2 0.195574 5.321842
|
||
|
||
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 -109.135644929888500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1697 % / 0.4990 %
|
||
|
||
||T1||/||T2|| : 12.1877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.688342 |
|
||
| 7 3 | 1 1 | 73 | | 0.688342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003326 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003326 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003819 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004740 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003805 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004025 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003819 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004740 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003805 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004025 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010559 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.005005 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008036 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004553 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003603 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004162 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004487 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003993 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003993 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004487 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003978 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008036 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009038 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004898 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004553 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007007 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005443 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003862 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003305 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003310 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004133 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010559 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005005 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003603 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004162 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005494 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004343 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006387 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003787 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003774 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006387 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003774 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010652 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004106 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003314 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005796 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010652 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003314 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005796 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005037 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003663 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004074 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004168 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004425 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011150 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003923 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004225 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005353 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003921 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007053 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009099 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010917 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007205 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010917 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007205 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006859 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003948 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003703 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003378 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004066 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005494 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004343 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010652 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003314 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003774 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004168 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004425 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006387 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003787 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003774 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005796 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010652 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004106 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003314 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005796 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005037 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003663 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004074 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006387 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010917 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007205 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005353 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004225 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006859 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003948 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003703 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003921 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007053 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009099 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010917 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007205 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011150 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003923 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003378 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004066 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003978 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009038 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004898 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004133 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007007 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005443 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003862 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003305 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.003271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1118 % / 0.6038 %
|
||
|
||
||T1||/||T2|| : 11.7787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.691732 |
|
||
| 7 3 | 1 1 | 73 | | 0.691732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.003705 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004643 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003671 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003925 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003705 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004643 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003671 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003925 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009984 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004573 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008230 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012626 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007361 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005790 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004040 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003538 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009758 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006994 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003977 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005046 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004102 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003936 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004177 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004312 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004312 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005215 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008230 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004329 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012626 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004249 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007361 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009758 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006994 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005046 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004102 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003936 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004177 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005790 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009984 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004573 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004040 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003538 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003977 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005269 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004409 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005994 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003750 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003633 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010752 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004126 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.003555 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005825 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003885 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004443 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003765 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004040 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004499 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004241 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.011348 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003884 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004068 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005191 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.004831 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004170 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.007297 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003404 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009350 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010756 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007122 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003484 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004049 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005269 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004409 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003885 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004499 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004241 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005994 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003750 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003633 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010752 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004126 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003555 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005825 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004443 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003765 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004040 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003484 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005191 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.004831 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004068 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003404 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004170 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007297 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009350 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010756 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007122 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011348 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003884 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004049 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005117 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005667 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006770 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005769 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004737 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006300 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004353 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005117 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005667 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005215 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006770 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004329 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004249 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005769 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004737 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006300 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199283
|
||
|
||
|
||
Printed all double excitations greater than 0.003384
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148778 4.048454
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148777 4.048429
|
||
|
||
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 -109.182442012103635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1695 % / 0.4983 %
|
||
|
||
||T1||/||T2|| : 12.1966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.688325 |
|
||
| 7 3 | 1 1 | 73 | | 0.688325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003325 |
|
||
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003325 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003816 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004740 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003804 |
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004025 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003816 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004740 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003804 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004025 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010538 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004995 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008014 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004542 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003595 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004158 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004479 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003977 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003977 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004479 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003984 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008014 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009043 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004904 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004542 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006990 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005434 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003857 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003300 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003304 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004138 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010538 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004995 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003595 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004158 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005491 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004343 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006382 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003786 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003774 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006382 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003774 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010643 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004105 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003313 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005795 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010643 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003313 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005795 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005031 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003659 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004073 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004161 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004417 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011134 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003918 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004225 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005353 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003908 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007042 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009088 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010911 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007203 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010911 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007203 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006852 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003946 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003701 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003378 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004064 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005491 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004343 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010643 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003313 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003774 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004161 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004417 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006382 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003786 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003774 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005795 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010643 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004105 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003313 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005795 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005031 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003659 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004073 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006382 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010911 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007203 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005353 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004225 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006852 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003946 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003701 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003908 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007042 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009088 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010911 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007203 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011134 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003918 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003378 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004064 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003984 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009043 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004904 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004138 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006990 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005434 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003857 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003300 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199331
|
||
|
||
|
||
Printed all double excitations greater than 0.003269
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.704393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2466325829 6.7112139708
|
||
2 0.5452266602 14.8363721321
|
||
3 0.6574305221 17.8895945281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.084586456170484
|
||
@@ 6 2 -108.785992378829079
|
||
@@ 6 3 -108.673788516931609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6810 %
|
||
|
||
Double Excitation Contribution : 7.3190 %
|
||
|
||
||T1||/||T2|| : 3.5585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.948700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.061000 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.155397 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.096078 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.192542
|
||
|
||
Printed all double excitations greater than 0.054107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2499 %
|
||
|
||
Double Excitation Contribution : 6.7501 %
|
||
|
||
||T1||/||T2|| : 3.7168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.900110 |
|
||
| 5 2 | 2 1 | 34 | | 0.202673 |
|
||
| 5 2 | 3 1 | 35 | | 0.259979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.107400 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053114 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.059307 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.193132
|
||
|
||
Printed all double excitations greater than 0.051962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.3568 %
|
||
|
||
Double Excitation Contribution : 65.6432 %
|
||
|
||
||T1||/||T2|| : 0.7235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | -0.124629 |
|
||
| 5 2 | 1 1 | 33 | | 0.192385 |
|
||
| 5 2 | 2 1 | 34 | | -0.130118 |
|
||
| 6 1 | 1 1 | 1 | | -0.490389 |
|
||
| 6 1 | 1 2 | 17 | | 0.122971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.587354 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.202201 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.437257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.117229
|
||
|
||
Printed all double excitations greater than 0.162041
|
||
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= 0.657431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247032 6.722082
|
||
2 0.546024 14.858059
|
||
3 0.659258 17.939329
|
||
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= 0.659258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247018 6.721691
|
||
2 0.545996 14.857297
|
||
3 0.659190 17.937462
|
||
|
||
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.672029427066150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7126 %
|
||
|
||
Double Excitation Contribution : 7.2874 %
|
||
|
||
||T1||/||T2|| : 3.5668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.948846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060850 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.155022 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.095815 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.192575
|
||
|
||
Printed all double excitations greater than 0.053990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2941 %
|
||
|
||
Double Excitation Contribution : 6.7059 %
|
||
|
||
||T1||/||T2|| : 3.7299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.900219 |
|
||
| 5 2 | 2 1 | 34 | | 0.202899 |
|
||
| 5 2 | 3 1 | 35 | | 0.260344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.106412 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053075 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.059189 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.193178
|
||
|
||
Printed all double excitations greater than 0.051792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.7766 %
|
||
|
||
Double Excitation Contribution : 65.2234 %
|
||
|
||
||T1||/||T2|| : 0.7302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | -0.124939 |
|
||
| 5 2 | 1 1 | 33 | | 0.192960 |
|
||
| 5 2 | 2 1 | 34 | | -0.134291 |
|
||
| 6 1 | 1 1 | 1 | | -0.492640 |
|
||
| 6 1 | 1 2 | 17 | | 0.122702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.585380 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.200876 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.435917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.117943
|
||
|
||
Printed all double excitations greater than 0.161522
|
||
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= 0.545996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247918 6.746194
|
||
2 0.547754 14.905144
|
||
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= 0.547754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247906 6.745857
|
||
2 0.547730 14.904490
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.783489080232400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7856 %
|
||
|
||
Double Excitation Contribution : 7.2144 %
|
||
|
||
||T1||/||T2|| : 3.5862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.949186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060511 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.154143 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.095192 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.192651
|
||
|
||
Printed all double excitations greater than 0.053719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3902 %
|
||
|
||
Double Excitation Contribution : 6.6098 %
|
||
|
||
||T1||/||T2|| : 3.7589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.900452 |
|
||
| 5 2 | 2 1 | 34 | | 0.203409 |
|
||
| 5 2 | 3 1 | 35 | | 0.261134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.104271 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.052983 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058925 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.193277
|
||
|
||
Printed all double excitations greater than 0.051419
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249943 6.801296
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249932 6.800990
|
||
|
||
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 -109.081287239285842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9482 %
|
||
|
||
Double Excitation Contribution : 7.0518 %
|
||
|
||
||T1||/||T2|| : 3.6305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.949947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.059744 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.152167 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.093781 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.192819
|
||
|
||
Printed all double excitations greater than 0.053111
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.682651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2035496557 5.5388678860
|
||
2 0.5169015700 14.0656072213
|
||
3 0.6208324258 16.8937096676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.127669383363695
|
||
@@ 6 2 -108.814317468976569
|
||
@@ 6 3 -108.710386613257270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4049 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2884 % / 1.3067 %
|
||
|
||
||T1||/||T2|| : 7.8545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.975024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031913 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.056802 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028813 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2386 % / 1.3858 %
|
||
|
||
||T1||/||T2|| : 7.7821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.863457 |
|
||
| 5 2 | 2 1 | 34 | | 0.304365 |
|
||
| 5 2 | 3 1 | 35 | | 0.358626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.049656 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.037770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198369
|
||
|
||
|
||
Printed all double excitations greater than 0.025490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.1065 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9524 % / 69.9411 %
|
||
|
||
||T1||/||T2|| : 0.4218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.185491 |
|
||
| 6 1 | 1 1 | 1 | | -0.306864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.517914 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.365575 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.584279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9337
|
||
|
||
|
||
Printed all single excitations greater than 0.077734
|
||
|
||
|
||
Printed all double excitations greater than 0.184275
|
||
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= 0.620832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204082 5.553353
|
||
2 0.517820 14.090592
|
||
3 0.623514 16.966677
|
||
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= 0.623514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204065 5.552883
|
||
2 0.517787 14.089707
|
||
3 0.623402 16.963628
|
||
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= 0.623402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204065 5.552903
|
||
2 0.517789 14.089744
|
||
3 0.623406 16.963745
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.707812853492385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2869 % / 1.3011 %
|
||
|
||
||T1||/||T2|| : 7.8721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.975028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031936 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.056640 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028725 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198406
|
||
|
||
|
||
Printed all double excitations greater than 0.025204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2370 % / 1.3712 %
|
||
|
||
||T1||/||T2|| : 7.8219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.863026 |
|
||
| 5 2 | 2 1 | 34 | | 0.304920 |
|
||
| 5 2 | 3 1 | 35 | | 0.359280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.048985 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.037493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
|
||
Printed all double excitations greater than 0.025363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5846 %
|
||
|
||
Double Excitation Contribution (+/-): 14.7144 % / 69.7010 %
|
||
|
||
||T1||/||T2|| : 0.4297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.188077 |
|
||
| 6 1 | 1 1 | 1 | | -0.313484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.514870 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.362482 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.584844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9339
|
||
|
||
|
||
Printed all single excitations greater than 0.078955
|
||
|
||
|
||
Printed all double excitations greater than 0.183756
|
||
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= 0.517789
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204897 5.575526
|
||
2 0.519216 14.128583
|
||
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= 0.519216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204889 5.575308
|
||
2 0.519201 14.128167
|
||
|
||
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 -108.812018444817099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2848 % / 1.2921 %
|
||
|
||
||T1||/||T2|| : 7.9004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.975028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031969 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.056355 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028588 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2347 % / 1.3486 %
|
||
|
||
||T1||/||T2|| : 7.8841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.862325 |
|
||
| 5 2 | 2 1 | 34 | | 0.305898 |
|
||
| 5 2 | 3 1 | 35 | | 0.360259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.047991 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.036991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198410
|
||
|
||
|
||
Printed all double excitations greater than 0.025166
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206978 5.632157
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.206978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206969 5.631921
|
||
|
||
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 -109.124249729006792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2788 % / 1.2676 %
|
||
|
||
||T1||/||T2|| : 7.9790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.975060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031993 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.055583 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024871
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.704393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2466325829 6.7112139708
|
||
2 0.5452266602 14.8363721321
|
||
3 0.6574305221 17.8895945281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.084586456170470
|
||
@@ 7 2 -108.785992378829064
|
||
@@ 7 3 -108.673788516931609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6810 %
|
||
|
||
Double Excitation Contribution : 7.3190 %
|
||
|
||
||T1||/||T2|| : 3.5585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.948700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.061000 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.096078 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.155397 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.192542
|
||
|
||
Printed all double excitations greater than 0.054107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2499 %
|
||
|
||
Double Excitation Contribution : 6.7501 %
|
||
|
||
||T1||/||T2|| : 3.7168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.900110 |
|
||
| 5 3 | 2 1 | 42 | | 0.202673 |
|
||
| 5 3 | 3 1 | 43 | | 0.259979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053114 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.107400 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.059307 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.193132
|
||
|
||
Printed all double excitations greater than 0.051962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.3568 %
|
||
|
||
Double Excitation Contribution : 65.6432 %
|
||
|
||
||T1||/||T2|| : 0.7235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | -0.124629 |
|
||
| 5 3 | 1 1 | 41 | | 0.192385 |
|
||
| 5 3 | 2 1 | 42 | | -0.130118 |
|
||
| 7 1 | 1 1 | 1 | | -0.490389 |
|
||
| 7 1 | 1 2 | 17 | | 0.122971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.202201 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.587354 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.437257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.117229
|
||
|
||
Printed all double excitations greater than 0.162041
|
||
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= 0.657431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247032 6.722082
|
||
2 0.546024 14.858059
|
||
3 0.659258 17.939329
|
||
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= 0.659258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247018 6.721691
|
||
2 0.545996 14.857297
|
||
3 0.659190 17.937462
|
||
|
||
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.672029427066150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7126 %
|
||
|
||
Double Excitation Contribution : 7.2874 %
|
||
|
||
||T1||/||T2|| : 3.5668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.948846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060850 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.095815 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.155022 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.192575
|
||
|
||
Printed all double excitations greater than 0.053990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2941 %
|
||
|
||
Double Excitation Contribution : 6.7059 %
|
||
|
||
||T1||/||T2|| : 3.7299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.900219 |
|
||
| 5 3 | 2 1 | 42 | | 0.202899 |
|
||
| 5 3 | 3 1 | 43 | | 0.260344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053075 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.106412 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.059189 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.193178
|
||
|
||
Printed all double excitations greater than 0.051792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.7766 %
|
||
|
||
Double Excitation Contribution : 65.2234 %
|
||
|
||
||T1||/||T2|| : 0.7302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | -0.124939 |
|
||
| 5 3 | 1 1 | 41 | | 0.192960 |
|
||
| 5 3 | 2 1 | 42 | | -0.134291 |
|
||
| 7 1 | 1 1 | 1 | | -0.492640 |
|
||
| 7 1 | 1 2 | 17 | | 0.122702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.200876 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.585380 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.435917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.117943
|
||
|
||
Printed all double excitations greater than 0.161522
|
||
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= 0.545996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247918 6.746194
|
||
2 0.547754 14.905144
|
||
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= 0.547754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247906 6.745857
|
||
2 0.547730 14.904490
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.783489080232386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7856 %
|
||
|
||
Double Excitation Contribution : 7.2144 %
|
||
|
||
||T1||/||T2|| : 3.5862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.949186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060511 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.095192 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.154143 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.192651
|
||
|
||
Printed all double excitations greater than 0.053719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3902 %
|
||
|
||
Double Excitation Contribution : 6.6098 %
|
||
|
||
||T1||/||T2|| : 3.7589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.900452 |
|
||
| 5 3 | 2 1 | 42 | | 0.203409 |
|
||
| 5 3 | 3 1 | 43 | | 0.261134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.052983 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.104271 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058925 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.193277
|
||
|
||
Printed all double excitations greater than 0.051419
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.247906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249943 6.801296
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249932 6.800990
|
||
|
||
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 -109.081287239285828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9482 %
|
||
|
||
Double Excitation Contribution : 7.0518 %
|
||
|
||
||T1||/||T2|| : 3.6305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.949947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.059744 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.093781 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.152167 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.192819
|
||
|
||
Printed all double excitations greater than 0.053111
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.682651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2035496557 5.5388678860
|
||
2 0.5169015700 14.0656072213
|
||
3 0.6208324258 16.8937096676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.127669383363681
|
||
@@ 7 2 -108.814317468976554
|
||
@@ 7 3 -108.710386613257270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4049 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2884 % / 1.3067 %
|
||
|
||
||T1||/||T2|| : 7.8545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.975024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028813 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.056802 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031913 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2386 % / 1.3858 %
|
||
|
||
||T1||/||T2|| : 7.7821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.863457 |
|
||
| 5 3 | 2 1 | 42 | | 0.304365 |
|
||
| 5 3 | 3 1 | 43 | | 0.358626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.049656 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.037770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198369
|
||
|
||
|
||
Printed all double excitations greater than 0.025490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.1065 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9524 % / 69.9411 %
|
||
|
||
||T1||/||T2|| : 0.4218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.185491 |
|
||
| 7 1 | 1 1 | 1 | | -0.306864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.365575 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.517914 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.584279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9337
|
||
|
||
|
||
Printed all single excitations greater than 0.077734
|
||
|
||
|
||
Printed all double excitations greater than 0.184275
|
||
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= 0.620832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204082 5.553353
|
||
2 0.517820 14.090592
|
||
3 0.623514 16.966677
|
||
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= 0.623514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204065 5.552883
|
||
2 0.517787 14.089707
|
||
3 0.623402 16.963628
|
||
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= 0.623402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204065 5.552903
|
||
2 0.517789 14.089744
|
||
3 0.623406 16.963745
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.707812853492399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2869 % / 1.3011 %
|
||
|
||
||T1||/||T2|| : 7.8721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.975028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028725 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.056640 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031936 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198406
|
||
|
||
|
||
Printed all double excitations greater than 0.025204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2370 % / 1.3712 %
|
||
|
||
||T1||/||T2|| : 7.8219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.863026 |
|
||
| 5 3 | 2 1 | 42 | | 0.304920 |
|
||
| 5 3 | 3 1 | 43 | | 0.359280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.048985 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.037493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198385
|
||
|
||
|
||
Printed all double excitations greater than 0.025363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5846 %
|
||
|
||
Double Excitation Contribution (+/-): 14.7144 % / 69.7010 %
|
||
|
||
||T1||/||T2|| : 0.4297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.188077 |
|
||
| 7 1 | 1 1 | 1 | | -0.313484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.362482 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.514870 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.584844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9339
|
||
|
||
|
||
Printed all single excitations greater than 0.078955
|
||
|
||
|
||
Printed all double excitations greater than 0.183756
|
||
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= 0.517789
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204897 5.575526
|
||
2 0.519216 14.128583
|
||
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= 0.519216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204889 5.575308
|
||
2 0.519201 14.128167
|
||
|
||
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 -108.812018444817085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2848 % / 1.2921 %
|
||
|
||
||T1||/||T2|| : 7.9004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.975028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028588 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.056355 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031969 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2347 % / 1.3486 %
|
||
|
||
||T1||/||T2|| : 7.8841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.862325 |
|
||
| 5 3 | 2 1 | 42 | | 0.305898 |
|
||
| 5 3 | 3 1 | 43 | | 0.360259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.047991 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.036991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198410
|
||
|
||
|
||
Printed all double excitations greater than 0.025166
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206978 5.632157
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.206978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206969 5.631921
|
||
|
||
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 -109.124249729006792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2788 % / 1.2676 %
|
||
|
||
||T1||/||T2|| : 7.9790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.975060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028182 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.055583 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.024871
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.753226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2261951376 6.1550827944
|
||
2 0.2443457044 6.6489848418
|
||
3 0.7290459882 19.8383504929
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.105023901470403
|
||
@@ 8 2 -109.086873334650960
|
||
@@ 8 3 -108.602173050780621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2400 %
|
||
|
||
Double Excitation Contribution : 2.7600 %
|
||
|
||
||T1||/||T2|| : 5.9356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.687989 |
|
||
| 7 2 | 1 1 | 17 | | -0.687989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007266 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007266 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008654 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008654 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011185 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006776 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022301 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013388 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012151 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011179 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.006894 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009684 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007876 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.016291 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020645 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013567 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011179 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008275 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012520 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008739 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011689 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007822 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022301 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013388 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012151 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011179 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.006894 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012520 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008739 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009684 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007876 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011689 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007822 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011185 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006775 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.016291 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020645 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013567 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011179 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008275 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010378 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008746 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021072 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.006907 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007365 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012330 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007365 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011351 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021072 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.006907 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011351 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008430 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007907 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008396 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012330 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009697 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009697 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.006748 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006748 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021900 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021900 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014377 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014377 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008619 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010378 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008746 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012330 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007365 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012330 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007365 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021072 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.006907 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011351 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021072 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.006907 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011351 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008430 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007907 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008396 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021900 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006748 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009697 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009697 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.006748 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021900 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014377 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014377 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008619 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011185 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011179 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.006920 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009638 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.009031 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014974 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008976 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007279 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006776 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011179 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008885 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008195 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012520 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008780 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007961 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008739 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016895 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012969 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011185 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011179 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016895 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008976 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012969 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.009031 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006776 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011179 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.006920 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008885 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008195 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012520 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008780 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007961 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008739 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009638 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014974 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.197221
|
||
|
||
Printed all double excitations greater than 0.006645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7425 %
|
||
|
||
Double Excitation Contribution : 4.2575 %
|
||
|
||
||T1||/||T2|| : 4.7421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.684282 |
|
||
| 7 2 | 1 1 | 17 | | 0.684282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.061963 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.057578 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.061963 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.057578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.195696
|
||
|
||
Printed all double excitations greater than 0.041268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9429 %
|
||
|
||
Double Excitation Contribution : 15.0571 %
|
||
|
||
||T1||/||T2|| : 2.3752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.641008 |
|
||
| 7 2 | 2 1 | 18 | | 0.641026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.080611 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.098496 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.080609 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.098498 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.089587 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.089589 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.127393 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.094874 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.094871 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.127390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.184329
|
||
|
||
Printed all double excitations greater than 0.077607
|
||
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= 0.729046
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.226705 6.168960
|
||
2 0.244863 6.663068
|
||
3 0.729476 19.850045
|
||
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= 0.729476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.226697 6.168729
|
||
2 0.244855 6.662833
|
||
3 0.729469 19.849856
|
||
|
||
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 -108.601750233092076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2368 %
|
||
|
||
Double Excitation Contribution : 2.7632 %
|
||
|
||
||T1||/||T2|| : 5.9321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.687951 |
|
||
| 7 2 | 1 1 | 17 | | -0.687951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007270 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007270 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008659 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008659 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011182 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006772 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022366 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013460 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012202 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011176 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.006922 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009689 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007880 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.016345 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020704 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013611 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011176 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008299 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012517 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008738 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011696 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007827 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022366 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013460 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012202 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011176 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.006922 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012517 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008738 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009689 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007880 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011696 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007827 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011182 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006772 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.016345 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020704 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013611 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011176 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008299 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010377 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008747 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021066 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.006907 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007367 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012325 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007367 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011351 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021066 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.006907 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011351 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008426 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007897 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008398 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012325 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009701 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009701 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.006752 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006752 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021894 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021894 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014377 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014377 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008616 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010377 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008747 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012325 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007367 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012325 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007367 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021066 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.006907 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011351 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021066 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.006907 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011351 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008426 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007897 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008398 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021894 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006752 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009701 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009701 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.006752 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021894 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014377 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014377 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008616 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011182 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011176 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.006946 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009716 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.009028 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014968 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008974 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007279 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006772 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011176 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008846 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008159 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012517 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008766 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007957 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008738 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016960 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012961 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011182 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011176 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016960 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008974 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012961 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.009028 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006772 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011176 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.006946 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008846 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008159 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012517 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008766 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007957 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008738 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009716 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014968 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.197217
|
||
|
||
Printed all double excitations greater than 0.006649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7437 %
|
||
|
||
Double Excitation Contribution : 4.2563 %
|
||
|
||
||T1||/||T2|| : 4.7428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.684260 |
|
||
| 7 2 | 1 1 | 17 | | 0.684260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.061801 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.057494 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.061801 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.057494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195697
|
||
|
||
Printed all double excitations greater than 0.041262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0313 %
|
||
|
||
Double Excitation Contribution : 14.9687 %
|
||
|
||
||T1||/||T2|| : 2.3834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.641323 |
|
||
| 7 2 | 2 1 | 18 | | 0.641338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.080482 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.098306 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.080480 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.098307 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.088969 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.088970 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.126958 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.094611 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.094610 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.126956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.184425
|
||
|
||
Printed all double excitations greater than 0.077379
|
||
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= 0.244855
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234312 6.375965
|
||
2 0.252651 6.874971
|
||
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= 0.252651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234223 6.373529
|
||
2 0.252553 6.872318
|
||
|
||
Converged root to diff. 0.000097 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.078665996743908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1951 %
|
||
|
||
Double Excitation Contribution : 2.8049 %
|
||
|
||
||T1||/||T2|| : 5.8866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.687408 |
|
||
| 7 2 | 1 1 | 17 | | -0.687408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007341 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007341 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008748 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008748 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011131 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006705 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.023370 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014394 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012925 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011129 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007302 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009754 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007937 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017089 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021447 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014221 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011129 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008614 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012451 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008715 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011839 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007911 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.023370 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014394 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012925 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011129 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007302 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012451 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008715 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009754 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007937 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011839 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007911 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011131 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006705 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017089 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021447 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014221 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011129 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008614 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010350 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008755 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020954 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.006904 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007385 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012216 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007385 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011342 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020954 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.006904 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011342 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008347 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007729 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008379 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012216 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009725 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009725 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.006793 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006793 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021780 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021780 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014366 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014366 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008585 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010350 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008755 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012216 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007385 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012216 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007385 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020954 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.006904 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011342 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020954 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.006904 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011342 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008347 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007729 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008379 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021780 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006793 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009725 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009725 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.006793 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021780 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014366 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014366 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008585 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011131 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011129 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007298 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.006738 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010732 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008965 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014866 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008939 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007297 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006705 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011129 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008298 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.007613 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012451 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008547 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007871 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008715 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017786 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012781 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011131 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011129 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017786 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008939 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012781 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008965 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006705 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011129 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007298 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008298 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.007613 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012451 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008547 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007871 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008715 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.006738 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010732 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014866 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.197175
|
||
|
||
Printed all double excitations greater than 0.006699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7731 %
|
||
|
||
Double Excitation Contribution : 4.2269 %
|
||
|
||
||T1||/||T2|| : 4.7601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.683978 |
|
||
| 7 2 | 1 1 | 17 | | 0.683978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.059061 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.056313 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.059061 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.056313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.195728
|
||
|
||
Printed all double excitations greater than 0.041119
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.234223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234438 6.379392
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.234438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234436 6.379325
|
||
|
||
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 -109.096783134926383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1945 %
|
||
|
||
Double Excitation Contribution : 2.8055 %
|
||
|
||
||T1||/||T2|| : 5.8860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.687401 |
|
||
| 7 2 | 1 1 | 17 | | -0.687401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007343 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007343 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008750 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008750 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011131 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006704 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.023384 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014406 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012937 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011129 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007309 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009754 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007938 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017098 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021458 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014231 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011129 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008620 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012450 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008715 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011840 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007912 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.023384 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014406 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012937 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011129 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007309 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012450 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008715 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009754 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007938 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011840 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007912 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011131 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006704 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017098 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021458 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014231 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011129 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008620 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010349 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008755 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020952 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.006904 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007386 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012214 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007386 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011342 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020952 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.006904 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011342 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008345 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007728 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008378 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012214 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009724 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009724 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.006792 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006792 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021779 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021779 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014366 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014366 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008584 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010349 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008755 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012214 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007386 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012214 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007386 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020952 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.006904 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011342 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020952 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.006904 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011342 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008345 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007728 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008378 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021779 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006792 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009724 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009724 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.006792 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021779 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014366 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014366 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008584 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011131 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011129 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007306 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.006757 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010745 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008964 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014862 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008938 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007296 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006704 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011129 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008293 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.007607 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012450 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008546 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007870 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008715 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017796 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012776 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011131 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011129 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017796 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008938 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012776 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008964 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006704 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011129 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007306 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008293 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.007607 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012450 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008546 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007870 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008715 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.006757 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010745 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014862 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.197175
|
||
|
||
Printed all double excitations greater than 0.006700
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.750290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1891421183 5.1468188524
|
||
2 0.2181311599 5.9356507992
|
||
3 0.6644426573 18.0804044331
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.142076920685071
|
||
@@ 8 2 -109.113087879160844
|
||
@@ 8 3 -108.666776381731367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 0.6055 %
|
||
|
||
||T1||/||T2|| : 11.7377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.692167 |
|
||
| 7 2 | 1 1 | 17 | | 0.692167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003902 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003902 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003662 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004613 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003630 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003662 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004613 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003630 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005854 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006043 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004443 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005822 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004129 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011937 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008221 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007109 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003882 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005854 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006043 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004443 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005822 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004129 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005604 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011937 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004480 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008221 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004452 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007109 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003882 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005285 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004408 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010867 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003560 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003628 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004581 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004342 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003756 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005841 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003876 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004143 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004489 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003848 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004044 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006091 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011555 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003935 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004046 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005170 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004845 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003399 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003497 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004561 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.007477 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.009493 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004788 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010877 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007144 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004070 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005285 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004408 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003756 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006091 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003628 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003876 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004143 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010867 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003560 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005841 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004489 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003848 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004044 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004581 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004342 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010877 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005170 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004046 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003399 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004845 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004561 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.007477 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.009493 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003497 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004788 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007144 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011555 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003935 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004070 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005164 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005719 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004307 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007177 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004347 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003604 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005785 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004257 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003776 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006360 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004431 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004040 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004366 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005261 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005510 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003738 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005164 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005719 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004452 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005785 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005261 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005510 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004347 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003738 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004257 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003776 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006360 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004431 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004040 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004366 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005604 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004480 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004307 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007177 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199278
|
||
|
||
|
||
Printed all double excitations greater than 0.003396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1396 % / 1.0959 %
|
||
|
||
||T1||/||T2|| : 8.9412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.692907 |
|
||
| 7 2 | 1 1 | 17 | | 0.692907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.031999 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.029303 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.031999 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.029303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7817 % / 96.4088 %
|
||
|
||
||T1||/||T2|| : 0.1700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | -0.068927 |
|
||
| 6 3 | 2 1 | 34 | | -0.039354 |
|
||
| 7 2 | 2 1 | 18 | | -0.039354 |
|
||
| 8 1 | 1 2 | 9 | | 0.130270 |
|
||
| 8 1 | 2 2 | 10 | | 0.049197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.670558 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.670558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.033523
|
||
|
||
|
||
Printed all double excitations greater than 0.197170
|
||
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= 0.664443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190429 5.181830
|
||
2 0.219662 5.977304
|
||
3 0.667824 18.172413
|
||
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= 0.667824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190383 5.180591
|
||
2 0.219610 5.975902
|
||
3 0.667695 18.168901
|
||
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= 0.667695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190385 5.180638
|
||
2 0.219612 5.975956
|
||
3 0.667700 18.169029
|
||
|
||
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 -108.663519483992289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1145 % / 0.6054 %
|
||
|
||
||T1||/||T2|| : 11.7430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.692080 |
|
||
| 7 2 | 1 1 | 17 | | 0.692080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003907 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003907 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003671 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004619 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003639 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003671 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004619 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003639 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005920 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006118 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004491 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005815 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004130 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011962 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008274 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007148 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003905 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005920 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006118 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004491 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005815 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004130 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005535 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011962 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004448 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008274 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004414 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007148 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003905 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005284 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004409 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010845 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003559 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003629 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004564 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004321 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003756 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005838 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003879 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004141 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004483 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003834 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004043 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006075 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011521 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003927 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004050 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005174 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004843 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003400 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003495 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004483 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.007444 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.009470 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004779 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010853 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007141 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004066 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005284 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004409 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003756 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006075 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003629 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003879 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004141 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010845 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003559 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005838 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004483 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003834 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004043 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004564 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004321 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010853 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005174 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004050 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003400 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004843 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004483 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.007444 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.009470 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003495 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004779 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007141 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011521 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003927 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004066 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005156 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005709 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004379 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007149 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004336 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003599 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005781 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004215 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003729 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006349 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004413 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004030 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004364 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005152 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005580 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003721 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005156 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005709 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004414 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005781 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005152 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005580 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004336 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003721 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004215 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003729 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006349 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004413 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004030 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004364 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005535 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004448 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004379 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007149 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.003394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1389 % / 1.0897 %
|
||
|
||
||T1||/||T2|| : 8.9662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.692846 |
|
||
| 7 2 | 1 1 | 17 | | 0.692846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.031618 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.029154 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.031618 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.029154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198768
|
||
|
||
|
||
Printed all double excitations greater than 0.022169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7748 % / 96.3442 %
|
||
|
||
||T1||/||T2|| : 0.1722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | -0.070103 |
|
||
| 6 3 | 2 1 | 34 | | -0.040825 |
|
||
| 7 2 | 2 1 | 18 | | -0.040825 |
|
||
| 8 1 | 1 2 | 9 | | 0.131398 |
|
||
| 8 1 | 2 2 | 10 | | 0.049318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.670232 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.670232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.033947
|
||
|
||
|
||
Printed all double excitations greater than 0.197098
|
||
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= 0.219612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195364 5.316138
|
||
2 0.225590 6.138616
|
||
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= 0.225590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195315 5.314798
|
||
2 0.225533 6.137079
|
||
|
||
Converged root to diff. 0.000056 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.105685540266748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1119 % / 0.6039 %
|
||
|
||
||T1||/||T2|| : 11.7765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.691748 |
|
||
| 7 2 | 1 1 | 17 | | 0.691748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003924 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003924 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003703 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004642 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003670 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003703 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004642 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003670 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006159 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006359 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004650 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005786 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004125 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012040 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008441 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007272 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003981 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006159 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006359 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004650 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005786 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004125 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005231 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012040 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004334 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008441 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004257 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007272 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003981 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005270 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004409 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010757 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003555 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003633 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004503 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004245 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003751 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005826 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003885 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004127 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004445 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003768 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004040 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005998 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011356 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003886 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004067 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005190 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004832 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003404 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003485 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004183 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.007303 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.009355 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004739 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010761 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007123 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004049 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005270 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004409 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003751 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005998 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003633 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003885 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004127 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010757 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003555 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005826 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004445 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003768 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004040 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004503 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004245 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010761 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005190 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004067 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003404 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004832 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004183 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.007303 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.009355 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003485 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004739 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007123 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011356 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003886 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004049 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005119 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005670 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004614 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007039 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004291 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003583 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005770 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004048 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003547 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006302 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004317 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003979 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004354 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004731 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005805 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003656 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005119 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005670 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004257 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005770 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004731 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005805 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004291 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003656 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004048 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003547 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006302 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004317 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003979 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004354 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005231 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004334 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004614 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007039 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199283
|
||
|
||
|
||
Printed all double excitations greater than 0.003384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1361 % / 1.0641 %
|
||
|
||
||T1||/||T2|| : 9.0730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.692624 |
|
||
| 7 2 | 1 1 | 17 | | 0.692624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030152 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.028537 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030152 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.028537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198796
|
||
|
||
|
||
Printed all double excitations greater than 0.021911
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.195315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195575 5.321872
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.195575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195573 5.321815
|
||
|
||
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 -109.135645923021201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2843 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1118 % / 0.6038 %
|
||
|
||
||T1||/||T2|| : 11.7784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.691737 |
|
||
| 7 2 | 1 1 | 17 | | 0.691737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003925 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003925 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003704 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004643 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003671 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003704 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004643 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003671 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006168 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006367 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004656 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005785 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004124 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012043 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008447 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007277 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003985 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006168 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006367 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004656 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005785 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004124 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005215 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012043 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004332 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008447 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004249 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007277 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003985 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005269 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004410 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010754 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003555 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003633 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004500 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004242 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003751 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005826 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003884 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004127 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004444 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003766 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004040 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005995 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011350 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003885 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004069 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005192 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004831 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003404 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003484 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004174 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.007299 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.009351 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004737 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010758 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007122 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004048 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005269 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004410 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003751 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005995 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003633 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003884 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004127 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010754 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003555 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005826 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004444 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003766 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004040 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004500 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004242 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010758 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005192 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004069 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003404 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004831 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004174 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.007299 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.009351 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003484 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004737 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007122 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011350 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003885 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004048 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005117 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005668 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004621 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007032 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004287 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003581 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005769 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004042 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003540 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006300 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004312 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003977 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004353 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004713 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005812 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003652 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005117 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005668 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004249 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005769 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004713 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005812 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004287 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003652 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004042 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003540 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006300 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004312 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003977 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004353 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005215 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004332 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004621 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007032 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199283
|
||
|
||
|
||
Printed all double excitations greater than 0.003384
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.8573436508
|
||
Total MP2 energy: -109.3335615812
|
||
Total CC2 energy: -109.3514631031
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5533849 | 15.05837 | 121453.950 | 93.44 |
|
||
| ^1Ag | 2 | 0.6592384 | 17.93879 | 144686.109 | 95.83 |
|
||
| ^1Ag | 3 | 0.6634078 | 18.05224 | 145601.177 | 94.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5260121 | 14.31352 | 115446.318 | 97.78 |
|
||
| ^3Ag | 2 | 0.6382589 | 17.36791 | 140081.645 | 98.71 |
|
||
| ^3Ag | 3 | 0.6543117 | 17.80473 | 143604.808 | 98.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4745918 | 12.91430 | 104160.864 | 87.75 |
|
||
| ^1B3u | 2 | 0.5840706 | 15.89337 | 128188.670 | 96.43 |
|
||
| ^1B3u | 3 | 0.6281861 | 17.09381 | 137870.913 | 93.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3929057 | 10.69151 | 86232.826 | 97.46 |
|
||
| ^3B3u | 2 | 0.5651417 | 15.37829 | 124034.259 | 98.90 |
|
||
| ^3B3u | 3 | 0.6233700 | 16.96276 | 136813.907 | 97.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4745918 | 12.91430 | 104160.864 | 87.75 |
|
||
| ^1B2u | 2 | 0.5840706 | 15.89337 | 128188.670 | 96.43 |
|
||
| ^1B2u | 3 | 0.6281861 | 17.09381 | 137870.913 | 93.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3929057 | 10.69151 | 86232.826 | 97.46 |
|
||
| ^3B2u | 2 | 0.5651417 | 15.37829 | 124034.259 | 98.90 |
|
||
| ^3B2u | 3 | 0.6233700 | 16.96276 | 136813.907 | 97.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6592382 | 17.93878 | 144686.052 | 94.92 |
|
||
| ^1B1g | 2 | 0.6650615 | 18.09724 | 145964.120 | 95.37 |
|
||
| ^1B1g | 3 | 0.9603039 | 26.13120 | 210762.348 | 93.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6543125 | 17.80475 | 143604.986 | 98.70 |
|
||
| ^3B1g | 2 | 0.6651483 | 18.09961 | 145983.173 | 98.51 |
|
||
| ^3B1g | 3 | 0.9581537 | 26.07269 | 210290.419 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2963314 | 8.06359 | 65037.230 | 97.37 |
|
||
| ^1B1u | 2 | 0.4497766 | 12.23904 | 98714.548 | 96.79 |
|
||
| ^1B1u | 3 | 0.5590856 | 15.21349 | 122705.113 | 93.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1910201 | 5.19792 | 41924.070 | 99.42 |
|
||
| ^3B1u | 2 | 0.2331967 | 6.34561 | 51180.769 | 99.38 |
|
||
| ^3B1u | 3 | 0.5215587 | 14.19233 | 114468.908 | 98.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2623443 | 7.13875 | 57577.918 | 94.43 |
|
||
| ^1B2g | 2 | 0.5929116 | 16.13394 | 130129.045 | 96.62 |
|
||
| ^1B2g | 3 | 0.7320682 | 19.92059 | 160670.388 | 92.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2239648 | 6.09439 | 49154.602 | 98.52 |
|
||
| ^3B2g | 2 | 0.5622964 | 15.30086 | 123409.791 | 99.11 |
|
||
| ^3B2g | 3 | 0.7052435 | 19.19065 | 154783.052 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2623443 | 7.13875 | 57577.918 | 94.43 |
|
||
| ^1B3g | 2 | 0.5929116 | 16.13394 | 130129.045 | 96.62 |
|
||
| ^1B3g | 3 | 0.7320682 | 19.92059 | 160670.388 | 92.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2239648 | 6.09439 | 49154.602 | 98.52 |
|
||
| ^3B3g | 2 | 0.5622964 | 15.30086 | 123409.791 | 99.11 |
|
||
| ^3B3g | 3 | 0.7052435 | 19.19065 | 154783.052 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2716999 | 7.39333 | 59631.232 | 97.79 |
|
||
| ^1Au | 2 | 0.2963315 | 8.06359 | 65037.239 | 97.37 |
|
||
| ^1Au | 3 | 0.7800781 | 21.22701 | 171207.356 | 95.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2331969 | 6.34561 | 51180.799 | 99.38 |
|
||
| ^3Au | 2 | 0.2699300 | 7.34517 | 59242.778 | 99.19 |
|
||
| ^3Au | 3 | 0.7749921 | 21.08861 | 170091.100 | 98.62 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7980781846
|
||
2 ^1Ag -108.6922246762
|
||
3 ^1Ag -108.6880553221
|
||
1 ^3Ag -108.8254509701
|
||
2 ^3Ag -108.7132041581
|
||
3 ^3Ag -108.6971514470
|
||
1 ^1B3u -108.8768712809
|
||
2 ^1B3u -108.7673925405
|
||
3 ^1B3u -108.7232769946
|
||
1 ^3B3u -108.9585574352
|
||
2 ^3B3u -108.7863214320
|
||
3 ^3B3u -108.7280930684
|
||
1 ^1B2u -108.8768712809
|
||
2 ^1B2u -108.7673925405
|
||
3 ^1B2u -108.7232769946
|
||
1 ^3B2u -108.9585574352
|
||
2 ^3B2u -108.7863214320
|
||
3 ^3B2u -108.7280930684
|
||
1 ^1B1g -108.6922249363
|
||
2 ^1B1g -108.6864016333
|
||
3 ^1B1g -108.3911591788
|
||
1 ^3B1g -108.6971506366
|
||
2 ^3B1g -108.6863148178
|
||
3 ^3B1g -108.3933094439
|
||
1 ^1B1u -109.0551316778
|
||
2 ^1B1u -108.9016865221
|
||
3 ^1B1u -108.7923774639
|
||
1 ^3B1u -109.1604429843
|
||
2 ^3B1u -109.1182663610
|
||
3 ^3B1u -108.8299043768
|
||
1 ^1B2g -109.0891188025
|
||
2 ^1B2g -108.7585515414
|
||
3 ^1B2g -108.6193949423
|
||
1 ^3B2g -109.1274982536
|
||
2 ^3B2g -108.7891667178
|
||
3 ^3B2g -108.6462196197
|
||
1 ^1B3g -109.0891188025
|
||
2 ^1B3g -108.7585515414
|
||
3 ^1B3g -108.6193949423
|
||
1 ^3B3g -109.1274982536
|
||
2 ^3B3g -108.7891667178
|
||
3 ^3B3g -108.6462196197
|
||
1 ^1Au -109.0797632156
|
||
2 ^1Au -109.0551316345
|
||
3 ^1Au -108.5713849846
|
||
1 ^3Au -109.1182662240
|
||
2 ^3Au -109.0815331449
|
||
3 ^3Au -108.5764710212
|
||
|
||
|
||
Total SCF energy: -108.8573436508
|
||
Total RSTAR energy: -109.3514631031
|
||
Total CCSD energy: -109.2973137369
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4830259 | 13.14380 | 106011.940 | 2.79 |
|
||
| ^1Ag | 2 | 0.5647452 | 15.36750 | 123947.236 | 92.92 |
|
||
| ^1Ag | 3 | 0.5986167 | 16.28919 | 131381.186 | 64.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4824401 | 13.12786 | 105883.361 | 1.03 |
|
||
| ^3Ag | 2 | 0.5361644 | 14.58978 | 117674.490 | 98.36 |
|
||
| ^3Ag | 3 | 0.6142768 | 16.71532 | 134818.163 | 97.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4489836 | 12.21747 | 98540.515 | 70.40 |
|
||
| ^1B3u | 2 | 0.5632622 | 15.32714 | 123621.766 | 95.43 |
|
||
| ^1B3u | 3 | 0.6146145 | 16.72451 | 134892.285 | 38.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3840500 | 10.45053 | 84289.221 | 96.90 |
|
||
| ^3B3u | 2 | 0.5285700 | 14.38312 | 116007.701 | 18.57 |
|
||
| ^3B3u | 3 | 0.5447090 | 14.82229 | 119549.810 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4489836 | 12.21747 | 98540.515 | 70.40 |
|
||
| ^1B2u | 2 | 0.5632622 | 15.32714 | 123621.766 | 95.43 |
|
||
| ^1B2u | 3 | 0.6146145 | 16.72451 | 134892.285 | 38.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3840500 | 10.45053 | 84289.221 | 96.90 |
|
||
| ^3B2u | 2 | 0.5285700 | 14.38312 | 116007.701 | 18.57 |
|
||
| ^3B2u | 3 | 0.5447090 | 14.82229 | 119549.810 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5449483 | 14.82880 | 119602.317 | 0.03 |
|
||
| ^1B1g | 2 | 0.5986168 | 16.28919 | 131381.210 | 51.10 |
|
||
| ^1B1g | 3 | 0.6240195 | 16.98043 | 136956.452 | 72.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4824401 | 13.12786 | 105883.355 | 1.03 |
|
||
| ^3B1g | 2 | 0.5402416 | 14.70072 | 118569.329 | 6.74 |
|
||
| ^3B1g | 3 | 0.6180420 | 16.81778 | 135644.540 | 82.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2613911 | 7.11281 | 57368.720 | 95.91 |
|
||
| ^1B1u | 2 | 0.4432894 | 12.06252 | 97290.777 | 96.20 |
|
||
| ^1B1u | 3 | 0.5732963 | 15.60019 | 125823.999 | 94.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1455734 | 3.96125 | 31949.658 | 99.40 |
|
||
| ^3B1u | 2 | 0.1973130 | 5.36916 | 43305.199 | 99.32 |
|
||
| ^3B1u | 3 | 0.5219733 | 14.20362 | 114559.894 | 98.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2539527 | 6.91041 | 55736.185 | 94.25 |
|
||
| ^1B2g | 2 | 0.5667174 | 15.42116 | 124380.092 | 95.19 |
|
||
| ^1B2g | 3 | 0.7043928 | 19.16750 | 154596.357 | 91.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2097975 | 5.70888 | 46045.227 | 98.70 |
|
||
| ^3B2g | 2 | 0.5335776 | 14.51939 | 117106.753 | 98.87 |
|
||
| ^3B2g | 3 | 0.6826512 | 18.57588 | 149824.610 | 98.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2539527 | 6.91041 | 55736.185 | 94.25 |
|
||
| ^1B3g | 2 | 0.5667174 | 15.42116 | 124380.092 | 95.19 |
|
||
| ^1B3g | 3 | 0.7043928 | 19.16750 | 154596.357 | 91.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2097975 | 5.70888 | 46045.227 | 98.70 |
|
||
| ^3B3g | 2 | 0.5335776 | 14.51939 | 117106.753 | 98.87 |
|
||
| ^3B3g | 3 | 0.6826512 | 18.57588 | 149824.610 | 98.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2414108 | 6.56912 | 52983.541 | 97.13 |
|
||
| ^1Au | 2 | 0.2613913 | 7.11282 | 57368.758 | 95.91 |
|
||
| ^1Au | 3 | 0.7532263 | 20.49633 | 165314.074 | 90.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1973124 | 5.36914 | 43305.072 | 99.32 |
|
||
| ^3Au | 2 | 0.2328099 | 6.33508 | 51095.873 | 98.93 |
|
||
| ^3Au | 3 | 0.7502905 | 20.41644 | 164669.723 | 97.56 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8142877942
|
||
2 ^1Ag -108.7325685723
|
||
3 ^1Ag -108.6986970007
|
||
1 ^3Ag -108.8148736406
|
||
2 ^3Ag -108.7611493057
|
||
3 ^3Ag -108.6830369846
|
||
1 ^1B3u -108.8483301084
|
||
2 ^1B3u -108.7340515220
|
||
3 ^1B3u -108.6826992560
|
||
1 ^3B3u -108.9132637836
|
||
2 ^3B3u -108.7687437552
|
||
3 ^3B3u -108.7526047198
|
||
1 ^1B2u -108.8483301084
|
||
2 ^1B2u -108.7340515220
|
||
3 ^1B2u -108.6826992560
|
||
1 ^3B2u -108.9132637836
|
||
2 ^3B2u -108.7687437552
|
||
3 ^3B2u -108.7526047198
|
||
1 ^1B1g -108.7523654784
|
||
2 ^1B1g -108.6986968919
|
||
3 ^1B1g -108.6732942186
|
||
1 ^3B1g -108.8148736714
|
||
2 ^3B1g -108.7570721177
|
||
3 ^3B1g -108.6792717326
|
||
1 ^1B1u -109.0359226114
|
||
2 ^1B1u -108.8540243373
|
||
3 ^1B1u -108.7240174112
|
||
1 ^3B1u -109.1517403827
|
||
2 ^3B1u -109.1000007287
|
||
3 ^3B1u -108.7753404500
|
||
1 ^1B2g -109.0433609910
|
||
2 ^1B2g -108.7305963351
|
||
3 ^1B2g -108.5929208981
|
||
1 ^3B2g -109.0875162420
|
||
2 ^3B2g -108.7637361065
|
||
3 ^3B2g -108.6146625797
|
||
1 ^1B3g -109.0433609910
|
||
2 ^1B3g -108.7305963351
|
||
3 ^1B3g -108.5929208981
|
||
1 ^3B3g -109.0875162420
|
||
2 ^3B3g -108.7637361065
|
||
3 ^3B3g -108.6146625797
|
||
1 ^1Au -109.0559029610
|
||
2 ^1Au -109.0359224407
|
||
3 ^1Au -108.5440873875
|
||
1 ^3Au -109.1000013083
|
||
2 ^3Au -109.0645038088
|
||
3 ^3Au -108.5470232644
|
||
|
||
|
||
Total SCF energy: -108.8573436508
|
||
Total RSTAR energy: -109.2973137369
|
||
Total CC3 energy: -109.3312190390
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4003673 | 10.89455 | 87870.470 | 1.44 |
|
||
| ^1Ag | 2 | 0.5242236 | 14.26485 | 115053.776 | 1.22 |
|
||
| ^1Ag | 3 | 0.5378033 | 14.63437 | 118034.170 | 13.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4027388 | 10.95908 | 88390.949 | 0.55 |
|
||
| ^3Ag | 2 | 0.5259605 | 14.31211 | 115434.995 | 97.88 |
|
||
| ^3Ag | 3 | 0.5657294 | 15.39428 | 124163.250 | 38.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4101665 | 11.16120 | 90021.143 | 41.56 |
|
||
| ^1B3u | 2 | 0.5286520 | 14.38535 | 116025.711 | 39.33 |
|
||
| ^1B3u | 3 | 0.5411279 | 14.72484 | 118763.847 | 90.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3755561 | 10.21940 | 82425.046 | 92.63 |
|
||
| ^3B3u | 2 | 0.4278746 | 11.64306 | 93907.610 | 5.72 |
|
||
| ^3B3u | 3 | 0.4787788 | 13.02823 | 105079.805 | 28.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4101665 | 11.16120 | 90021.143 | 41.56 |
|
||
| ^1B2u | 2 | 0.5286520 | 14.38535 | 116025.711 | 39.33 |
|
||
| ^1B2u | 3 | 0.5411279 | 14.72484 | 118763.847 | 90.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3755561 | 10.21940 | 82425.046 | 92.63 |
|
||
| ^3B2u | 2 | 0.4278746 | 11.64306 | 93907.610 | 5.72 |
|
||
| ^3B2u | 3 | 0.4787788 | 13.02823 | 105079.805 | 28.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4668184 | 12.70277 | 102454.786 | 0.03 |
|
||
| ^1B1g | 2 | 0.5242213 | 14.26479 | 115053.272 | 0.65 |
|
||
| ^1B1g | 3 | 0.5377975 | 14.63422 | 118032.913 | 7.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4027392 | 10.95909 | 88391.033 | 0.55 |
|
||
| ^3B1g | 2 | 0.4536233 | 12.34372 | 99558.802 | 2.08 |
|
||
| ^3B1g | 3 | 0.5181460 | 14.09947 | 113719.899 | 2.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2525550 | 6.87237 | 55429.406 | 95.77 |
|
||
| ^1B1u | 2 | 0.3953516 | 10.75806 | 86769.642 | 96.17 |
|
||
| ^1B1u | 3 | 0.5582659 | 15.19119 | 122525.203 | 92.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1487770 | 4.04843 | 32652.783 | 99.33 |
|
||
| ^3B1u | 2 | 0.1955741 | 5.32184 | 42923.555 | 99.28 |
|
||
| ^3B1u | 3 | 0.5134971 | 13.97297 | 112699.594 | 97.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2499318 | 6.80099 | 54853.689 | 92.95 |
|
||
| ^1B2g | 2 | 0.5477300 | 14.90449 | 120212.830 | 93.39 |
|
||
| ^1B2g | 3 | 0.6591896 | 17.93746 | 144675.396 | 34.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2069693 | 5.63192 | 45424.513 | 98.45 |
|
||
| ^3B2g | 2 | 0.5192006 | 14.12817 | 113951.358 | 98.42 |
|
||
| ^3B2g | 3 | 0.6234062 | 16.96375 | 136821.841 | 15.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2499318 | 6.80099 | 54853.689 | 92.95 |
|
||
| ^1B3g | 2 | 0.5477300 | 14.90449 | 120212.830 | 93.39 |
|
||
| ^1B3g | 3 | 0.6591896 | 17.93746 | 144675.396 | 34.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2069693 | 5.63192 | 45424.513 | 98.45 |
|
||
| ^3B3g | 2 | 0.5192006 | 14.12817 | 113951.358 | 98.42 |
|
||
| ^3B3g | 3 | 0.6234062 | 16.96375 | 136821.841 | 15.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2344359 | 6.37933 | 51452.733 | 97.19 |
|
||
| ^1Au | 2 | 0.2525530 | 6.87232 | 55428.985 | 95.77 |
|
||
| ^1Au | 3 | 0.7294688 | 19.84986 | 160099.896 | 85.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1955731 | 5.32182 | 42923.337 | 99.28 |
|
||
| ^3Au | 2 | 0.2255335 | 6.13708 | 49498.881 | 98.80 |
|
||
| ^3Au | 3 | 0.6676996 | 18.16903 | 146543.112 | 2.88 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9308517165
|
||
2 ^1Ag -108.8069954574
|
||
3 ^1Ag -108.7934157827
|
||
1 ^3Ag -108.9284802401
|
||
2 ^3Ag -108.8052584978
|
||
3 ^3Ag -108.7654896389
|
||
1 ^1B3u -108.9210525295
|
||
2 ^1B3u -108.8025669957
|
||
3 ^1B3u -108.7900911303
|
||
1 ^3B3u -108.9556628948
|
||
2 ^3B3u -108.9033444830
|
||
3 ^3B3u -108.8524402126
|
||
1 ^1B2u -108.9210525295
|
||
2 ^1B2u -108.8025669957
|
||
3 ^1B2u -108.7900911303
|
||
1 ^3B2u -108.9556628948
|
||
2 ^3B2u -108.9033444830
|
||
3 ^3B2u -108.8524402126
|
||
1 ^1B1g -108.8644006802
|
||
2 ^1B1g -108.8069977533
|
||
3 ^1B1g -108.7934215102
|
||
1 ^3B1g -108.9284798568
|
||
2 ^3B1g -108.8775957559
|
||
3 ^3B1g -108.8130730517
|
||
1 ^1B1u -109.0786640796
|
||
2 ^1B1u -108.9358674569
|
||
3 ^1B1u -108.7729531319
|
||
1 ^3B1u -109.1824420121
|
||
2 ^3B1u -109.1356449299
|
||
3 ^3B1u -108.8177219009
|
||
1 ^1B2g -109.0812872393
|
||
2 ^1B2g -108.7834890802
|
||
3 ^1B2g -108.6720294271
|
||
1 ^3B2g -109.1242497290
|
||
2 ^3B2g -108.8120184448
|
||
3 ^3B2g -108.7078128535
|
||
1 ^1B3g -109.0812872393
|
||
2 ^1B3g -108.7834890802
|
||
3 ^1B3g -108.6720294271
|
||
1 ^3B3g -109.1242497290
|
||
2 ^3B3g -108.8120184448
|
||
3 ^3B3g -108.7078128535
|
||
1 ^1Au -109.0967831349
|
||
2 ^1Au -109.0786659967
|
||
3 ^1Au -108.6017502331
|
||
1 ^3Au -109.1356459230
|
||
2 ^3Au -109.1056855403
|
||
3 ^3Au -108.6635194840
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 62904.293 19317.134
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 05:05:05 2020
|
||
Host name : nazare080.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 17 hours 28 minutes 27 seconds
|
||
Total wall time used in DALTON: 5 hours 21 minutes 58 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 05:05:05 2020
|
||
Host name : nazare080.cluster
|