18171 lines
800 KiB
Plaintext
18171 lines
800 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
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
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 Oct 9 09:34:32 2019
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Host name : nazare077.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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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-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 3.300
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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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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.65000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
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 1.6500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
|
||
|
||
|
||
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: 1.746285 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 21.351261 0.000000 1.000000 0.000000
|
||
IC 21.351261 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 23669.75 MHz ( 0.789538 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 14.848484848485 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
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 pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
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: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.31 seconds
|
||
Total CPU time used in HERMIT: 0.32 seconds
|
||
Total wall time used in HERMIT: 0.09 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
|
||
-15.668557 -1.133329 -0.547862
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.565228
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.565228
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.669023 -0.884618 -0.374211
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.452172
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.452172
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:32 2019
|
||
Host name : nazare077.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 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** 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 )
|
||
@ 1 -108.419049478 1.38D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.009201
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.510704948 2.30D-01 -9.17D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012417
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.513975812 5.73D-02 -3.27D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011694
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.514355449 1.16D-02 -3.80D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011306
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.514372854 1.57D-03 -1.74D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011270
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.514373146 4.10D-04 -2.93D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011252
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.514373161 5.66D-05 -1.45D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011257
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.514373161 6.89D-06 -4.00D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011257
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.514373161 6.30D-07 -5.73D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.514373161378 6.30D-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 -15.81439435 -1.15308536 -0.53366470 0.38436514 0.61766750
|
||
1.12988455 1.47714038 1.78335062 2.64544853 3.84390236
|
||
4.03421464 4.71054986 5.15944741 5.82777298 8.03546810
|
||
11.53728741
|
||
|
||
2 B3u -0.44264228 0.57151635 1.07103734 2.54700587 3.90025818
|
||
4.15079817 4.78827749 5.46542502
|
||
|
||
3 B2u -0.44264228 0.57151635 1.07103734 2.54700587 3.90025818
|
||
4.15079817 4.78827749 5.46542502
|
||
|
||
4 B1g 1.12988455 4.03421464 4.71054986
|
||
|
||
5 B1u -15.81394250 -0.94026755 0.12593367 0.48334602 0.76785439
|
||
1.32054171 1.88073667 1.95210627 3.48507453 4.31094739
|
||
4.81912762 4.88532904 5.57887989 7.33176743 8.71438995
|
||
11.77396531
|
||
|
||
6 B2g -0.05291295 0.64744813 1.65946734 2.74435470 4.18450969
|
||
4.56021701 5.23438246 5.68541111
|
||
|
||
7 B3g -0.05291295 0.64744813 1.65946734 2.74435470 4.18450969
|
||
4.56021701 5.23438246 5.68541111
|
||
|
||
8 Au 1.32054171 4.31094739 4.81912762
|
||
|
||
E(LUMO) : -0.05291295 au (symmetry 6)
|
||
- E(HOMO) : -0.44264228 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.38972934 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.137 0.027
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.514373161378
|
||
@ Nuclear repulsion: 14.848484848485
|
||
@ Electronic energy: -123.362858009863
|
||
|
||
@ Final gradient norm: 0.000000630069
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:32 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7048 -0.0042 0.0031 -0.0226 -0.0108 0.0000 0.0191
|
||
2 N :s -0.0100 0.6661 0.1745 0.2392 -0.0378 0.0000 0.1958
|
||
3 N :s 0.0025 0.0081 -0.0002 0.5753 -0.0962 -0.0000 0.1711
|
||
4 N :s 0.0005 -0.0553 0.0773 -2.3265 0.1520 -0.0000 -0.5804
|
||
5 N :pz -0.0026 -0.0848 0.6437 0.0610 -0.0032 -0.0000 -0.1517
|
||
6 N :pz 0.0017 -0.0122 0.0009 0.0809 1.2146 0.0000 -0.5558
|
||
7 N :pz 0.0006 0.0110 -0.0073 -0.1424 -1.0034 0.0000 0.4760
|
||
8 N :dxx 0.0008 -0.0002 0.0016 0.0641 -0.0065 0.0083 0.0228
|
||
9 N :dyy 0.0008 -0.0002 0.0016 0.0641 -0.0065 -0.0083 0.0228
|
||
10 N :dzz 0.0008 0.0031 -0.0047 0.0644 -0.0150 0.0000 0.0005
|
||
11 N :dxx 0.0014 -0.0010 0.0002 0.4142 -0.0467 -0.3443 0.3259
|
||
12 N :dyy 0.0014 -0.0010 0.0002 0.4142 -0.0467 0.3443 0.3259
|
||
13 N :dzz 0.0015 0.0098 -0.0199 0.4280 -0.1354 -0.0000 -0.2614
|
||
14 N :fxxz 0.0000 0.0013 -0.0006 -0.0076 -0.0778 0.0064 0.0436
|
||
15 N :fyyz 0.0000 0.0013 -0.0006 -0.0076 -0.0778 -0.0064 0.0436
|
||
16 N :fzzz -0.0000 -0.0002 0.0008 -0.0039 -0.0831 -0.0000 0.0294
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.5534 0.0498 0.2701 -0.0000 -0.0000 -0.1216
|
||
2 N :s -2.7419 0.1208 0.8740 -0.0000 -0.0000 -0.3530
|
||
3 N :s 0.9493 0.0014 -0.3536 0.0000 0.0000 0.2544
|
||
4 N :s -1.0274 -0.0551 -0.1337 0.0000 0.0000 -0.1285
|
||
5 N :pz -0.0304 3.1496 -0.3969 0.0000 0.0000 0.5965
|
||
6 N :pz 0.1310 -4.7479 1.4117 -0.0000 -0.0000 -2.6573
|
||
7 N :pz 0.0402 -0.2523 -0.1193 0.0000 0.0000 0.2660
|
||
8 N :dxx 0.1331 -0.0074 -0.1204 -0.0302 -0.4100 -0.1914
|
||
9 N :dyy 0.1331 -0.0074 -0.1204 0.0302 0.4100 -0.1914
|
||
10 N :dzz 0.1397 0.0000 0.0465 -0.0000 0.0000 0.4688
|
||
11 N :dxx 0.8382 0.0794 -0.0803 -0.0058 0.1966 0.2510
|
||
12 N :dyy 0.8382 0.0794 -0.0803 0.0058 -0.1966 0.2510
|
||
13 N :dzz 0.7383 -0.0941 -0.1619 -0.0000 0.0000 -0.1837
|
||
14 N :fxxz -0.0198 0.3095 0.0817 -0.3474 0.0330 0.3009
|
||
15 N :fyyz -0.0198 0.3095 0.0817 0.3474 -0.0330 0.3009
|
||
16 N :fzzz -0.0027 0.3207 -0.3307 0.0000 0.0000 0.3550
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6233 -0.1861 0.1837 -3.0927 -0.3600 0.0000 0.1092
|
||
2 N :px -0.0323 -1.0966 -0.0989 4.7686 0.5343 0.0000 -0.3334
|
||
3 N :px 0.0636 0.8958 0.0041 0.3999 0.0345 0.0000 -0.0222
|
||
4 N :dxz -0.0044 -0.0025 -0.0018 0.0043 0.0019 -0.0000 0.8241
|
||
5 N :dxz -0.0273 0.0465 0.6200 0.0687 -0.0716 0.0000 -0.3778
|
||
6 N :fxxx 0.0019 0.0771 0.0074 -0.3379 0.0784 -0.1442 0.0406
|
||
7 N :fxyy 0.0019 0.0771 0.0074 -0.3379 0.0784 0.4325 0.0406
|
||
8 N :fxzz 0.0046 0.0739 0.0018 -0.3043 -0.4577 0.0000 0.0213
|
||
|
||
Orbital 8
|
||
1 N :px -0.8602
|
||
2 N :px 4.8772
|
||
3 N :px -0.2490
|
||
4 N :dxz 0.0312
|
||
5 N :dxz 0.0150
|
||
6 N :fxxx -0.6840
|
||
7 N :fxyy -0.6840
|
||
8 N :fxzz -0.7227
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6233 -0.1861 0.1837 -3.0927 -0.3600 0.0000 0.1092
|
||
2 N :py -0.0323 -1.0966 -0.0989 4.7686 0.5343 -0.0000 -0.3334
|
||
3 N :py 0.0636 0.8958 0.0041 0.3999 0.0345 0.0000 -0.0222
|
||
4 N :dyz -0.0044 -0.0025 -0.0018 0.0043 0.0019 -0.0000 0.8241
|
||
5 N :dyz -0.0273 0.0465 0.6200 0.0687 -0.0716 0.0000 -0.3778
|
||
6 N :fxxy 0.0019 0.0771 0.0074 -0.3379 0.0784 0.4325 0.0406
|
||
7 N :fyyy 0.0019 0.0771 0.0074 -0.3379 0.0784 -0.1442 0.0406
|
||
8 N :fyzz 0.0046 0.0739 0.0018 -0.3043 -0.4577 0.0000 0.0213
|
||
|
||
Orbital 8
|
||
1 N :py -0.8602
|
||
2 N :py 4.8772
|
||
3 N :py -0.2490
|
||
4 N :dyz 0.0312
|
||
5 N :dyz 0.0150
|
||
6 N :fxxy -0.6840
|
||
7 N :fyyy -0.6840
|
||
8 N :fyzz -0.7227
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0166 0.0605 0.8201
|
||
2 N :dxy 0.6885 0.0117 -0.3931
|
||
3 N :fxyz -0.0128 0.6948 -0.0661
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7048 -0.0004 0.0107 0.0356 -0.1550 -0.0000 0.4026
|
||
2 N :s -0.0106 0.7273 -0.2595 -0.0479 -0.7259 -0.0000 2.0983
|
||
3 N :s 0.0028 0.0161 -0.0422 -0.4825 -0.6290 -0.0000 -1.1237
|
||
4 N :s -0.0007 -0.0310 -0.2383 1.9310 5.4619 0.0000 3.8591
|
||
5 N :pz -0.0033 0.1490 0.7317 -0.3455 0.1164 -0.0000 0.1628
|
||
6 N :pz 0.0035 -0.0086 -0.1165 -0.4112 0.7027 0.0000 -0.1198
|
||
7 N :pz 0.0016 -0.0125 0.4443 0.6847 -2.5398 -0.0000 -1.2548
|
||
8 N :dxx 0.0008 0.0021 -0.0086 -0.0569 -0.0458 0.0044 -0.1407
|
||
9 N :dyy 0.0008 0.0021 -0.0086 -0.0569 -0.0458 -0.0044 -0.1407
|
||
10 N :dzz 0.0009 0.0001 0.0009 -0.0468 -0.0690 0.0000 -0.1346
|
||
11 N :dxx 0.0017 0.0046 -0.0252 -0.3280 -0.5281 -0.3703 -1.1090
|
||
12 N :dyy 0.0017 0.0046 -0.0252 -0.3280 -0.5281 0.3703 -1.1090
|
||
13 N :dzz 0.0012 0.0013 -0.0201 -0.4383 -0.4619 -0.0000 -0.7112
|
||
14 N :fxxz -0.0002 0.0004 0.0082 0.0220 -0.0402 -0.0052 0.0089
|
||
15 N :fyyz -0.0002 0.0004 0.0082 0.0220 -0.0402 0.0052 0.0089
|
||
16 N :fzzz -0.0001 0.0006 0.0074 0.0321 -0.0422 -0.0000 0.0199
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.3621 -0.0141 0.0000 -0.0000 -0.0645
|
||
2 N :s -1.5263 -0.2222 0.0000 -0.0000 -0.2849
|
||
3 N :s 0.1388 0.0996 0.0000 0.0000 0.2879
|
||
4 N :s 2.7972 -0.4414 -0.0000 0.0000 -1.5592
|
||
5 N :pz -0.9705 2.7818 0.0000 0.0000 0.3315
|
||
6 N :pz 1.0577 -4.2171 -0.0000 -0.0000 -0.2590
|
||
7 N :pz -1.5402 -0.5728 0.0000 -0.0000 0.6646
|
||
8 N :dxx 0.0450 -0.0085 -0.0771 -0.4104 -0.1819
|
||
9 N :dyy 0.0450 -0.0085 0.0771 0.4104 -0.1819
|
||
10 N :dzz 0.0199 0.0211 -0.0000 -0.0000 0.4870
|
||
11 N :dxx -0.1775 0.0957 0.0203 0.2279 0.3606
|
||
12 N :dyy -0.1775 0.0957 -0.0203 -0.2279 0.3606
|
||
13 N :dzz 0.8126 0.5477 0.0000 0.0000 -0.1205
|
||
14 N :fxxz -0.0696 0.1218 0.3512 -0.0752 0.0999
|
||
15 N :fyyz -0.0696 0.1218 -0.3512 0.0752 0.0999
|
||
16 N :fzzz -0.0742 0.2978 0.0000 0.0000 -0.0822
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7019 -0.1677 -0.1696 -3.1910 -0.0000 -0.2034 -0.0465
|
||
2 N :px -0.0820 -1.1151 0.3528 4.9172 0.0000 -0.0712 1.0096
|
||
3 N :px 0.1576 1.2773 -0.3995 0.2089 0.0000 0.0429 -0.3355
|
||
4 N :dxz 0.0023 0.0076 -0.0032 0.0061 -0.0000 -0.5030 -0.6946
|
||
5 N :dxz 0.0110 0.0034 0.9106 -0.0462 0.0000 0.1955 0.6441
|
||
6 N :fxxx 0.0061 0.0748 -0.0265 -0.3203 -0.1445 -0.0419 -0.0863
|
||
7 N :fxyy 0.0061 0.0748 -0.0265 -0.3203 0.4336 -0.0419 -0.0863
|
||
8 N :fxzz 0.0044 0.0781 -0.0033 -0.3611 -0.0000 0.3997 -0.4584
|
||
|
||
Orbital 8
|
||
1 N :px -1.2797
|
||
2 N :px 5.5602
|
||
3 N :px -0.2822
|
||
4 N :dxz 0.1359
|
||
5 N :dxz -0.2117
|
||
6 N :fxxx -0.7704
|
||
7 N :fxyy -0.7704
|
||
8 N :fxzz -0.5735
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7019 -0.1677 -0.1696 -3.1910 -0.0000 -0.2034 -0.0465
|
||
2 N :py -0.0820 -1.1151 0.3528 4.9172 -0.0000 -0.0712 1.0096
|
||
3 N :py 0.1576 1.2773 -0.3995 0.2089 0.0000 0.0429 -0.3355
|
||
4 N :dyz 0.0023 0.0076 -0.0032 0.0061 -0.0000 -0.5030 -0.6946
|
||
5 N :dyz 0.0110 0.0034 0.9106 -0.0462 0.0000 0.1955 0.6441
|
||
6 N :fxxy 0.0061 0.0748 -0.0265 -0.3203 0.4336 -0.0419 -0.0863
|
||
7 N :fyyy 0.0061 0.0748 -0.0265 -0.3203 -0.1445 -0.0419 -0.0863
|
||
8 N :fyzz 0.0044 0.0781 -0.0033 -0.3611 0.0000 0.3997 -0.4584
|
||
|
||
Orbital 8
|
||
1 N :py -1.2797
|
||
2 N :py 5.5602
|
||
3 N :py -0.2822
|
||
4 N :dyz 0.1359
|
||
5 N :dyz -0.2117
|
||
6 N :fxxy -0.7704
|
||
7 N :fyyy -0.7704
|
||
8 N :fyzz -0.5735
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0088 -0.1543 0.8208
|
||
2 N :dxy 0.7406 0.0407 -0.4559
|
||
3 N :fxyz 0.0104 0.7023 0.1503
|
||
|
||
Total CPU time used in SIRIUS : 0.17 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:32 2019
|
||
Host name : nazare077.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 -15.8144
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.8139
|
||
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 : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2053352827305588
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2003625365796040
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2544926679960184
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2751098582944422
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2761128685373393
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2764289752166320
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2763731425349931
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2763853659199640
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2763929829422551
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2763904205914258
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2763911883157135
|
||
Iter. 11: Coupled cluster CC2 energy : -109.2763909159184266
|
||
Iter. 12: Coupled cluster CC2 energy : -109.2763909279905903
|
||
Iter. 13: Coupled cluster CC2 energy : -109.2763909265467959
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.276390926547
|
||
Final 2-norm of the CC vector function: 7.78536495D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5143731614
|
||
|
||
Total MP2 energy: -109.2053352827
|
||
|
||
Total CC2 energy: -109.2763909265
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5683707546 15.4661549767
|
||
2 0.6245221935 16.9941133554
|
||
3 0.6509170880 17.7123549699
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.708020171961863
|
||
@@ 1 2 -108.651868733031876
|
||
@@ 1 3 -108.625473838566393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.2696 %
|
||
|
||
Double Excitation Contribution : 21.7304 %
|
||
|
||
||T1||/||T2|| : 1.8979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.863924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 3349 | -0.115985 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.129535 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.141124 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.215907 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.141124 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.215907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.176940
|
||
|
||
Printed all double excitations greater than 0.093232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.4050 %
|
||
|
||
Double Excitation Contribution : 19.5950 %
|
||
|
||
||T1||/||T2|| : 2.0257
|
||
|
||
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 | 14 | | 0.805104 |
|
||
| 2 2 | 1 1 | 27 | | 0.226590 |
|
||
| 3 3 | 1 1 | 34 | | 0.226590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.151262 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.259044 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.101285 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.151263 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.101284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9404
|
||
|
||
Printed all single excitations greater than 0.179338
|
||
|
||
Printed all double excitations greater than 0.088532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.2455 %
|
||
|
||
Double Excitation Contribution : 38.7545 %
|
||
|
||
||T1||/||T2|| : 1.2571
|
||
|
||
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 | 14 | | -0.588671 |
|
||
| 2 2 | 1 1 | 27 | | 0.316315 |
|
||
| 3 3 | 1 1 | 34 | | 0.316314 |
|
||
| 5 5 | 2 1 | 42 | | -0.164986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.252261 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.431340 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.252258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9419
|
||
|
||
Printed all single excitations greater than 0.156519
|
||
|
||
Printed all double excitations greater than 0.124506
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5209871998 14.1767828620
|
||
2 0.6156438164 16.7525204247
|
||
3 0.6782183038 18.4552588441
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.755403726755176
|
||
@@ 1 2 -108.660747110142154
|
||
@@ 1 3 -108.598172622704354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9580 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9906 % / 4.0514 %
|
||
|
||
||T1||/||T2|| : 3.9434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.937197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (+) 3650 | 0.049195 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.072962 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.075459 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.095915 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (+) 3910 | 0.049195 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.072962 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.075459 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.095915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.193864
|
||
|
||
|
||
Printed all double excitations greater than 0.049161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3150 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5965 % / 2.0885 %
|
||
|
||
||T1||/||T2|| : 5.1125
|
||
|
||
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 | 14 | | -0.931433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.038813 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | 0.041987 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | 0.041987 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.050483 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.049662 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.050483 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.049662 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.044962 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.049134 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.055664 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.055664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
|
||
Printed all single excitations greater than 0.196280
|
||
|
||
|
||
Printed all double excitations greater than 0.038393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.3801 %
|
||
|
||
Double Excitation Contribution (+/-): 20.9757 % / 1.6442 %
|
||
|
||
||T1||/||T2|| : 1.8496
|
||
|
||
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 | 14 | | -0.234802 |
|
||
| 2 2 | 1 1 | 27 | | -0.580576 |
|
||
| 3 3 | 1 1 | 34 | | -0.580576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.442522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.175932
|
||
|
||
|
||
Printed all double excitations greater than 0.095121
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4527183007 12.3190916179
|
||
2 0.6690400078 18.2055047034
|
||
3 0.7294682168 19.8498399156
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.823672625895171
|
||
@@ 2 2 -108.607350918773562
|
||
@@ 2 3 -108.546922709772033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.5790 %
|
||
|
||
Double Excitation Contribution : 27.4210 %
|
||
|
||
||T1||/||T2|| : 1.6269
|
||
|
||
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 | 31 | | -0.822608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.289091 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.240822 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | -0.193752 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | -0.146549 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.146844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
Printed all single excitations greater than 0.170387
|
||
|
||
Printed all double excitations greater than 0.104730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0899 %
|
||
|
||
Double Excitation Contribution : 6.9101 %
|
||
|
||
||T1||/||T2|| : 3.6704
|
||
|
||
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 | 15 | | 0.962822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.061994 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.115242 |
|
||
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | 0.053603 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | 0.079493 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.124434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.192966
|
||
|
||
Printed all double excitations greater than 0.052574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0781 %
|
||
|
||
Double Excitation Contribution : 18.9219 %
|
||
|
||
||T1||/||T2|| : 2.0700
|
||
|
||
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 | 8 | | 0.822727 |
|
||
| 6 5 | 1 1 | 31 | | -0.338056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.229816 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.202988 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | -0.099500 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | -0.123380 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | -0.106617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.180087
|
||
|
||
Printed all double excitations greater than 0.086999
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4054795425 11.0336596194
|
||
2 0.6483916572 17.6436345031
|
||
3 0.7076195100 19.2553063619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.870911384076223
|
||
@@ 2 2 -108.627999269329365
|
||
@@ 2 3 -108.568771416515631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4731 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6374 % / 4.8895 %
|
||
|
||
||T1||/||T2|| : 3.7844
|
||
|
||
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 | 31 | | -0.953111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | 0.056071 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.091864 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.088955 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.111533 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | (-) 2955 | 0.054733 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.070120 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (+) 2963 | -0.053309 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | 0.079035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.193363
|
||
|
||
|
||
Printed all double excitations greater than 0.051095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7114 % / 1.5111 %
|
||
|
||
||T1||/||T2|| : 6.6329
|
||
|
||
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 | 15 | | 0.974304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | 0.049849 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.054412 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | 0.035245 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | -0.037382 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | -0.049917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
|
||
Printed all double excitations greater than 0.029816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5218 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6683 % / 7.8099 %
|
||
|
||
||T1||/||T2|| : 2.9229
|
||
|
||
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 | 8 | | -0.877775 |
|
||
| 6 5 | 1 1 | 31 | | 0.265535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.193025 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.136845 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.138086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.189232
|
||
|
||
|
||
Printed all double excitations greater than 0.064740
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4527192055 12.3191162394
|
||
2 0.6690396294 18.2054944078
|
||
3 0.7294667903 19.8498010982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.823671721071236
|
||
@@ 3 2 -108.607351297127266
|
||
@@ 3 3 -108.546924136284659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.5788 %
|
||
|
||
Double Excitation Contribution : 27.4212 %
|
||
|
||
||T1||/||T2|| : 1.6269
|
||
|
||
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 | 31 | | 0.822605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.240817 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.289103 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.146841 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.146549 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.193752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
Printed all single excitations greater than 0.170386
|
||
|
||
Printed all double excitations greater than 0.104731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0897 %
|
||
|
||
Double Excitation Contribution : 6.9103 %
|
||
|
||
||T1||/||T2|| : 3.6703
|
||
|
||
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 | 18 | | 0.962822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.061995 |
|
||
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | 0.053602 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.115243 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.124435 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | 0.079501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.192966
|
||
|
||
Printed all double excitations greater than 0.052575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0781 %
|
||
|
||
Double Excitation Contribution : 18.9219 %
|
||
|
||
||T1||/||T2|| : 2.0700
|
||
|
||
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 | 8 | | -0.822720 |
|
||
| 7 5 | 1 1 | 31 | | 0.338069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.202982 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.229808 |
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.106607 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.123367 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.099501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.180087
|
||
|
||
Printed all double excitations greater than 0.086999
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4054842871 11.0337887284
|
||
2 0.6483902797 17.6435970201
|
||
3 0.7076209132 19.2553445441
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.870906639409199
|
||
@@ 3 2 -108.628000646804139
|
||
@@ 3 3 -108.568770013348171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4737 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6372 % / 4.8891 %
|
||
|
||
||T1||/||T2|| : 3.7845
|
||
|
||
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 | 31 | | 0.953114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | -0.056069 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.111526 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.091860 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.079031 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.070125 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.054728 |
|
||
| 6 6 3 1 | 2 2 1 2 | 16 10 | (+) 5447 | -0.053307 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.088945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.193364
|
||
|
||
|
||
Printed all double excitations greater than 0.051093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7115 % / 1.5113 %
|
||
|
||
||T1||/||T2|| : 6.6325
|
||
|
||
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 | 18 | | 0.974305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.054419 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | -0.049924 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | 0.035250 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | -0.037388 |
|
||
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | -0.049855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
|
||
Printed all double excitations greater than 0.029818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5222 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6684 % / 7.8094 %
|
||
|
||
||T1||/||T2|| : 2.9230
|
||
|
||
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 | 8 | | -0.877778 |
|
||
| 7 5 | 1 1 | 31 | | 0.265547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.138077 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.193024 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.136850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.189232
|
||
|
||
|
||
Printed all double excitations greater than 0.064739
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6724856469 18.2992653125
|
||
2 0.6811930594 18.5362060609
|
||
3 0.7788895348 21.1946623895
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.603905279684113
|
||
@@ 4 2 -108.595197867133109
|
||
@@ 4 3 -108.497501391711722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.7984 %
|
||
|
||
Double Excitation Contribution : 64.2016 %
|
||
|
||
||T1||/||T2|| : 0.7467
|
||
|
||
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 | 14 | | 0.413917 |
|
||
| 3 2 | 1 1 | 7 | | 0.413927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.412914 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.357785 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.412905 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.357775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.119664
|
||
|
||
Printed all double excitations greater than 0.160252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.5648 %
|
||
|
||
Double Excitation Contribution : 64.4352 %
|
||
|
||
||T1||/||T2|| : 0.7429
|
||
|
||
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 | 14 | | -0.412507 |
|
||
| 3 2 | 1 1 | 7 | | 0.412494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.387749 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.387750 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.387764 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.387763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.119272
|
||
|
||
Printed all double excitations greater than 0.160543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0153 %
|
||
|
||
Double Excitation Contribution : 99.9847 %
|
||
|
||
||T1||/||T2|| : 0.0124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.008744 |
|
||
| 3 2 | 5 1 | 11 | | 0.008744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499970 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499941 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499964 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.002473
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6800966198 18.5063704203
|
||
2 0.6812825559 18.5386413834
|
||
3 0.7793201314 21.2063795171
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.596294306782710
|
||
@@ 4 2 -108.595108370675561
|
||
@@ 4 3 -108.497070795183646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.1289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9655 % / 30.9056 %
|
||
|
||
||T1||/||T2|| : 1.4621
|
||
|
||
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 | 14 | | 0.571069 |
|
||
| 3 2 | 1 1 | 7 | | -0.571018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.306665 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.223802 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.306689 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.223822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.165080
|
||
|
||
|
||
Printed all double excitations greater than 0.112909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.3076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9978 % / 27.6946 %
|
||
|
||
||T1||/||T2|| : 1.5765
|
||
|
||
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 | 14 | | 0.584790 |
|
||
| 3 2 | 1 1 | 7 | | 0.584900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.274108 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.230903 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.274048 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.230859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.168888
|
||
|
||
|
||
Printed all double excitations greater than 0.107131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9830 %
|
||
|
||
||T1||/||T2|| : 0.0130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.008070 |
|
||
| 3 2 | 5 1 | 11 | | 0.008070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.459242 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.537638 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.459221 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.537577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.002601
|
||
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3032702975 8.2524045847
|
||
2 0.3459974258 9.4150688886
|
||
3 0.4473238604 12.1723014321
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.973120629049816
|
||
@@ 5 2 -108.930393500764097
|
||
@@ 5 3 -108.829067066128459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5147 %
|
||
|
||
Double Excitation Contribution : 3.4853 %
|
||
|
||
||T1||/||T2|| : 5.2623
|
||
|
||
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 | 29 | | -0.691435 |
|
||
| 7 3 | 1 1 | 37 | | 0.691435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.037673 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.049939 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | -0.037673 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.049939 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.051241 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196484
|
||
|
||
Printed all double excitations greater than 0.037338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1634 %
|
||
|
||
Double Excitation Contribution : 4.8366 %
|
||
|
||
||T1||/||T2|| : 4.4357
|
||
|
||
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 | 15 | | 0.694535 |
|
||
| 6 2 | 1 1 | 29 | | -0.474240 |
|
||
| 7 3 | 1 1 | 37 | | -0.474240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.074932 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.075307 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.075307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.195103
|
||
|
||
Printed all double excitations greater than 0.043984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7050 %
|
||
|
||
Double Excitation Contribution : 7.2950 %
|
||
|
||
||T1||/||T2|| : 3.5648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.217071 |
|
||
| 5 1 | 1 2 | 15 | | 0.889616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.120596 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.114965 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.114965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9378
|
||
|
||
Printed all single excitations greater than 0.192567
|
||
|
||
Printed all double excitations greater than 0.054019
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1732304121 4.7138393015
|
||
2 0.2251522684 6.1267048825
|
||
3 0.3235413743 8.8040086427
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.103160514409680
|
||
@@ 5 2 -109.051238658097262
|
||
@@ 5 3 -108.952849552291539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2782 % / 0.5091 %
|
||
|
||
||T1||/||T2|| : 11.2257
|
||
|
||
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 | 29 | | 0.688193 |
|
||
| 7 3 | 1 1 | 37 | | 0.688193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.019963 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.018097 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.019963 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.018097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.199211
|
||
|
||
|
||
Printed all double excitations greater than 0.017746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2112 % / 0.6141 %
|
||
|
||
||T1||/||T2|| : 10.9622
|
||
|
||
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 | 29 | | 0.698119 |
|
||
| 7 3 | 1 1 | 37 | | -0.698119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.020673 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.020895 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.020673 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.020895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199173
|
||
|
||
|
||
Printed all double excitations greater than 0.018169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4982 % / 1.0242 %
|
||
|
||
||T1||/||T2|| : 8.0426
|
||
|
||
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 | 15 | | 0.963972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043520 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043520 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036057 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198472
|
||
|
||
|
||
Printed all double excitations greater than 0.024677
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2592159050 7.0536235834
|
||
2 0.4086264547 11.1192914577
|
||
3 0.6313213227 17.1791270732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.017175021579732
|
||
@@ 6 2 -108.867764471827158
|
||
@@ 6 3 -108.645069603800351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2979 %
|
||
|
||
Double Excitation Contribution : 6.7021 %
|
||
|
||
||T1||/||T2|| : 3.7310
|
||
|
||
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 | 9 | | 0.952342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.093306 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.129958 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.053003 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.108399 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.056175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193182
|
||
|
||
Printed all double excitations greater than 0.051777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8075 %
|
||
|
||
Double Excitation Contribution : 3.1925 %
|
||
|
||
||T1||/||T2|| : 5.5067
|
||
|
||
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 | 17 | | 0.972265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.037421 |
|
||
| 7 2 3 1 | 1 3 1 2 | 37 10 | 550 | 0.036968 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.041483 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | 1386 | 0.039081 |
|
||
| 1 1 5 2 | 12 5 1 1 | 56 19 | 1082 | 0.044843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196782
|
||
|
||
Printed all double excitations greater than 0.035735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.4005 %
|
||
|
||
Double Excitation Contribution : 21.5995 %
|
||
|
||
||T1||/||T2|| : 1.9052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.816412 |
|
||
| 6 1 | 1 2 | 9 | | 0.260024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | -0.127527 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.306877 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.218796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.177088
|
||
|
||
Printed all double excitations greater than 0.092951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2242287250 6.1015739879
|
||
2 0.3653078775 9.9405330092
|
||
3 0.6210272968 16.8990123788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.052162201510555
|
||
@@ 6 2 -108.911083049061645
|
||
@@ 6 3 -108.655363629720611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5739 % / 1.2797 %
|
||
|
||
||T1||/||T2|| : 7.2765
|
||
|
||
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 | 9 | | 0.972741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.035560 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.034583 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040994 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052483 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.032250 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.041220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198138
|
||
|
||
|
||
Printed all double excitations greater than 0.027230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2232 % / 0.7016 %
|
||
|
||
||T1||/||T2|| : 10.3503
|
||
|
||
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 | 17 | | 0.976847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008780 |
|
||
| 5 2 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.004788 |
|
||
| 5 2 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.004791 |
|
||
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008566 |
|
||
| 5 2 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004090 |
|
||
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004677 |
|
||
| 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | 0.004491 |
|
||
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008566 |
|
||
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.004047 |
|
||
| 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.007315 |
|
||
| 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | -0.007502 |
|
||
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.005288 |
|
||
| 5 2 1 1 | 1 7 1 2 | 1 14 | (-) 742 | 0.003911 |
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004758 |
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.017408 |
|
||
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004406 |
|
||
| 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | -0.011073 |
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.003996 |
|
||
| 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | 0.016256 |
|
||
| 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.006697 |
|
||
| 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.009030 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.008624 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.013668 |
|
||
| 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.005512 |
|
||
| 1 2 5 1 | 10 6 1 2 | 54 13 | (-) 738 | 0.004317 |
|
||
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.009857 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.018026 |
|
||
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.005227 |
|
||
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.005606 |
|
||
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.004061 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | 0.004529 |
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | -0.011809 |
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.011509 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | 0.016924 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | 0.019220 |
|
||
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | -0.007135 |
|
||
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | -0.007918 |
|
||
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.009901 |
|
||
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.010086 |
|
||
| 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.004772 |
|
||
| 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.005124 |
|
||
| 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.006140 |
|
||
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.007425 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.013017 |
|
||
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.005335 |
|
||
| 7 1 3 2 | 1 6 1 1 | 37 20 | (-) 1120 | -0.004109 |
|
||
| 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.004763 |
|
||
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006480 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | 0.004223 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | -0.011265 |
|
||
| 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | 0.017571 |
|
||
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | -0.007277 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008156 |
|
||
| 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.006227 |
|
||
| 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.006441 |
|
||
| 1 1 5 2 | 12 11 1 1 | 56 25 | (+) 1424 | -0.003994 |
|
||
| 1 1 5 2 | 12 11 1 1 | 56 25 | (-) 1424 | -0.005487 |
|
||
| 6 4 2 3 | 7 3 1 1 | 35 30 | (-) 1688 | -0.003943 |
|
||
| 7 4 3 3 | 1 3 1 1 | 37 30 | (-) 1690 | 0.004337 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.015025 |
|
||
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004659 |
|
||
| 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | -0.015637 |
|
||
| 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | 0.006015 |
|
||
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.007328 |
|
||
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | -0.004810 |
|
||
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.008322 |
|
||
| 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | 0.006376 |
|
||
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.006516 |
|
||
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008748 |
|
||
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.005331 |
|
||
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.004973 |
|
||
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.005346 |
|
||
| 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.005247 |
|
||
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005091 |
|
||
| 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.003891 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | -0.004793 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.006829 |
|
||
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.004574 |
|
||
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005305 |
|
||
| 5 1 2 1 | 11 10 1 2 | 27 23 | (-) 3073 | -0.004451 |
|
||
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.005403 |
|
||
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006406 |
|
||
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008049 |
|
||
| 5 1 2 1 | 13 12 1 2 | 29 25 | (+) 3155 | -0.004148 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.010649 |
|
||
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.007657 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.005189 |
|
||
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | -0.004587 |
|
||
| 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004884 |
|
||
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.005392 |
|
||
| 6 2 1 2 | 1 3 1 1 | 1 29 | (-) 3287 | 0.004174 |
|
||
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.006656 |
|
||
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.004421 |
|
||
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.006656 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.004667 |
|
||
| 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.005662 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005276 |
|
||
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.005667 |
|
||
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.006840 |
|
||
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005091 |
|
||
| 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.004188 |
|
||
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005026 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.009116 |
|
||
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004958 |
|
||
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.005448 |
|
||
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.008155 |
|
||
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.005938 |
|
||
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.003967 |
|
||
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.004171 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.008353 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.004107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199073
|
||
|
||
|
||
Printed all double excitations greater than 0.003847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9452 % / 3.9135 %
|
||
|
||
||T1||/||T2|| : 4.4252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.928950 |
|
||
| 6 1 | 1 2 | 9 | | 0.222002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.074988 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.069904 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.119064 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.067947 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.046607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.195081
|
||
|
||
|
||
Printed all double excitations greater than 0.044085
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2592159050 7.0536235834
|
||
2 0.4086264547 11.1192914577
|
||
3 0.6313213227 17.1791270732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.017175021579732
|
||
@@ 7 2 -108.867764471827144
|
||
@@ 7 3 -108.645069603800351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2979 %
|
||
|
||
Double Excitation Contribution : 6.7021 %
|
||
|
||
||T1||/||T2|| : 3.7310
|
||
|
||
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 | 9 | | 0.952342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.093306 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.108399 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.056175 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.129958 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.053003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193182
|
||
|
||
Printed all double excitations greater than 0.051777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8075 %
|
||
|
||
Double Excitation Contribution : 3.1925 %
|
||
|
||
||T1||/||T2|| : 5.5067
|
||
|
||
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 | 20 | | 0.972265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.037421 |
|
||
| 7 3 3 1 | 4 3 1 2 | 40 10 | 553 | 0.036968 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 20 | 1085 | 0.039081 |
|
||
| 5 1 1 3 | 7 8 2 1 | 21 25 | 1389 | 0.044843 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.041483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196782
|
||
|
||
Printed all double excitations greater than 0.035735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.4005 %
|
||
|
||
Double Excitation Contribution : 21.5995 %
|
||
|
||
||T1||/||T2|| : 1.9052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.816412 |
|
||
| 7 1 | 1 2 | 9 | | 0.260024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | -0.127527 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.218796 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.306877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.177088
|
||
|
||
Printed all double excitations greater than 0.092951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2242287250 6.1015739879
|
||
2 0.3653078775 9.9405330092
|
||
3 0.6210272968 16.8990123788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.052162201510555
|
||
@@ 7 2 -108.911083049061645
|
||
@@ 7 3 -108.655363629720611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5739 % / 1.2797 %
|
||
|
||
||T1||/||T2|| : 7.2765
|
||
|
||
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 | 9 | | 0.972741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.035560 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.034583 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.041220 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052483 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.032250 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198138
|
||
|
||
|
||
Printed all double excitations greater than 0.027230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2232 % / 0.7016 %
|
||
|
||
||T1||/||T2|| : 10.3503
|
||
|
||
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 | 20 | | 0.976847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008780 |
|
||
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008566 |
|
||
| 5 3 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004788 |
|
||
| 5 3 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004791 |
|
||
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008566 |
|
||
| 5 3 1 1 | 7 1 2 1 | 21 1 | (-) 21 | -0.004090 |
|
||
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004677 |
|
||
| 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.004491 |
|
||
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.004047 |
|
||
| 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.007315 |
|
||
| 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | -0.007502 |
|
||
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.005288 |
|
||
| 5 3 1 1 | 4 7 1 2 | 4 14 | (-) 745 | 0.003911 |
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004758 |
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.017408 |
|
||
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004406 |
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.003996 |
|
||
| 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.011073 |
|
||
| 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | 0.016256 |
|
||
| 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | -0.006697 |
|
||
| 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.009030 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.008624 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.013668 |
|
||
| 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.005512 |
|
||
| 1 3 5 1 | 13 6 1 2 | 57 13 | (-) 741 | 0.004317 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | 0.019220 |
|
||
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | -0.007918 |
|
||
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.010086 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.008353 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.013017 |
|
||
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.005335 |
|
||
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006480 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | 0.004223 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | -0.011265 |
|
||
| 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | 0.017571 |
|
||
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | -0.007277 |
|
||
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.009857 |
|
||
| 5 1 1 3 | 2 9 1 1 | 2 26 | (-) 1427 | -0.004109 |
|
||
| 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.004763 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008156 |
|
||
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.005606 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.018026 |
|
||
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.005227 |
|
||
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.004061 |
|
||
| 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.006441 |
|
||
| 7 1 3 3 | 4 3 1 1 | 40 20 | (-) 1123 | -0.005487 |
|
||
| 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.005124 |
|
||
| 7 1 3 3 | 2 13 1 1 | 38 30 | (-) 1691 | -0.003943 |
|
||
| 7 1 3 3 | 4 13 1 1 | 40 30 | (-) 1693 | 0.004337 |
|
||
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | 0.004529 |
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.011509 |
|
||
| 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.006140 |
|
||
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.007425 |
|
||
| 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.005662 |
|
||
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005091 |
|
||
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005276 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.015025 |
|
||
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004659 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.010649 |
|
||
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.004973 |
|
||
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.006656 |
|
||
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.005346 |
|
||
| 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.005247 |
|
||
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005091 |
|
||
| 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.003891 |
|
||
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.005331 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.005189 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | -0.015637 |
|
||
| 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | 0.006015 |
|
||
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.007328 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | -0.004793 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | -0.004587 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | -0.004810 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.008322 |
|
||
| 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004884 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.005667 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.006516 |
|
||
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.005392 |
|
||
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008748 |
|
||
| 7 2 1 2 | 3 7 1 1 | 3 33 | (-) 4369 | 0.004174 |
|
||
| 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | 0.006376 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.006829 |
|
||
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.004574 |
|
||
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005305 |
|
||
| 5 2 3 2 | 10 1 1 1 | 29 27 | (-) 4155 | -0.004451 |
|
||
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.005403 |
|
||
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.006840 |
|
||
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.007657 |
|
||
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008049 |
|
||
| 5 2 3 2 | 12 3 1 1 | 31 29 | (+) 4237 | -0.004148 |
|
||
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.006656 |
|
||
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.004421 |
|
||
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006406 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.004667 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.004107 |
|
||
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | 0.007135 |
|
||
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.009901 |
|
||
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.005938 |
|
||
| 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.004188 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.009116 |
|
||
| 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.006227 |
|
||
| 7 1 2 2 | 7 10 1 1 | 13 24 | (+) 5834 | 0.003994 |
|
||
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.008155 |
|
||
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005026 |
|
||
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004958 |
|
||
| 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.004772 |
|
||
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.005448 |
|
||
| 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | 0.011809 |
|
||
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.003967 |
|
||
| 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | -0.016924 |
|
||
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.004171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199073
|
||
|
||
|
||
Printed all double excitations greater than 0.003847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9452 % / 3.9135 %
|
||
|
||
||T1||/||T2|| : 4.4252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.928950 |
|
||
| 7 1 | 1 2 | 9 | | 0.222002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.074988 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.067947 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.119064 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.069904 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.046607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.195081
|
||
|
||
|
||
Printed all double excitations greater than 0.044085
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2704688938 7.3598329869
|
||
2 0.3032704917 8.2524098689
|
||
3 0.8736555570 23.7733770296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.005922032714579
|
||
@@ 8 2 -108.973120434858814
|
||
@@ 8 3 -108.402735369515213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1406 %
|
||
|
||
Double Excitation Contribution : 2.8594 %
|
||
|
||
||T1||/||T2|| : 5.8285
|
||
|
||
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 | 15 | | -0.692749 |
|
||
| 7 2 | 1 1 | 7 | | 0.692753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.044749 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.041036 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.041032 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.044753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197120
|
||
|
||
Printed all double excitations greater than 0.033820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5148 %
|
||
|
||
Double Excitation Contribution : 3.4852 %
|
||
|
||
||T1||/||T2|| : 5.2624
|
||
|
||
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 | 15 | | 0.691436 |
|
||
| 7 2 | 1 1 | 7 | | 0.691434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.040315 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.047290 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.047286 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.040321 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.051237 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.051237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196484
|
||
|
||
Printed all double excitations greater than 0.037337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2801 %
|
||
|
||
Double Excitation Contribution : 11.7199 %
|
||
|
||
||T1||/||T2|| : 2.7445
|
||
|
||
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 | 16 | | 0.659612 |
|
||
| 7 2 | 2 1 | 8 | | 0.659701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.115738 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.134334 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.134351 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.115715 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.069311 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.069317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.187915
|
||
|
||
Printed all double excitations greater than 0.068469
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2251504590 6.1266556462
|
||
2 0.2664268229 7.2498426415
|
||
3 0.8712681962 23.7084136358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.051240467499923
|
||
@@ 8 2 -109.009964103656202
|
||
@@ 8 3 -108.405122730380867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2112 % / 0.6142 %
|
||
|
||
||T1||/||T2|| : 10.9617
|
||
|
||
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 | 15 | | 0.698116 |
|
||
| 7 2 | 1 1 | 7 | | 0.698122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.019109 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.022462 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.022461 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.019110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.199173
|
||
|
||
|
||
Printed all double excitations greater than 0.018170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2506 % / 0.8315 %
|
||
|
||
||T1||/||T2|| : 9.5609
|
||
|
||
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 | 15 | | -0.698918 |
|
||
| 7 2 | 1 1 | 7 | | 0.698928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.026015 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.026011 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.025339 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.025339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6974 % / 2.5416 %
|
||
|
||
||T1||/||T2|| : 5.4657
|
||
|
||
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 | 16 | | 0.688529 |
|
||
| 7 2 | 2 1 | 8 | | 0.688531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.052515 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.062009 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.062011 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.052513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.196734
|
||
|
||
|
||
Printed all double excitations greater than 0.035994
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2763909265467959
|
||
Iter. 1: Coupled cluster CCSD energy : -108.7838040662783783
|
||
Iter. 2: Coupled cluster CCSD energy : -109.0129448786827169
|
||
Iter. 3: Coupled cluster CCSD energy : -109.0187488563810803
|
||
Iter. 4: Coupled cluster CCSD energy : -109.0304388718692223
|
||
Iter. 5: Coupled cluster CCSD energy : -109.0377958676552055
|
||
Iter. 6: Coupled cluster CCSD energy : -109.0409106251895253
|
||
Iter. 7: Coupled cluster CCSD energy : -109.0417081683444991
|
||
Iter. 8: Coupled cluster CCSD energy : -109.0420607122397598
|
||
Iter. 9: Coupled cluster CCSD energy : -109.0421262064489127
|
||
Iter. 10: Coupled cluster CCSD energy : -109.0420761136269618
|
||
Iter. 11: Coupled cluster CCSD energy : -109.0420991538659052
|
||
Iter. 12: Coupled cluster CCSD energy : -109.0420955652663650
|
||
Iter. 13: Coupled cluster CCSD energy : -109.0420945768591707
|
||
Iter. 14: Coupled cluster CCSD energy : -109.0420940417603788
|
||
Iter. 15: Coupled cluster CCSD energy : -109.0420938168786194
|
||
Iter. 16: Coupled cluster CCSD energy : -109.0420936598105044
|
||
Iter. 17: Coupled cluster CCSD energy : -109.0420935098574375
|
||
Iter. 18: Coupled cluster CCSD energy : -109.0420936033194153
|
||
Iter. 19: Coupled cluster CCSD energy : -109.0420935307887333
|
||
Iter. 20: Coupled cluster CCSD energy : -109.0420935161360774
|
||
Iter. 21: Coupled cluster CCSD energy : -109.0420935118478525
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.042093511848
|
||
Final 2-norm of the CC vector function: 1.46609077D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5143731614
|
||
|
||
Total RSTAR energy: -109.2763909265
|
||
|
||
Total CCSD energy: -109.0420935118
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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
|
||
2 6.31333796D-01 6.27478071D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 6.31333796D-01-6.27478071D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.53180867
|
||
2 0.63133380
|
||
3 0.63133380
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 6.274781D-04
|
||
3 -6.274781D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2106320263 5.7315889957
|
||
2 0.2767457489 7.5306349009
|
||
3 0.3402728381 9.2592949347
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.831461485504818
|
||
@@ 1 2 -108.765347762979076
|
||
@@ 1 3 -108.701820673712447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9242 %
|
||
|
||
Double Excitation Contribution : 99.0758 %
|
||
|
||
||T1||/||T2|| : 0.0966
|
||
|
||
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 | 27 | | -0.061612 |
|
||
| 2 2 | 2 1 | 28 | | 0.020296 |
|
||
| 3 3 | 1 1 | 34 | | -0.061613 |
|
||
| 3 3 | 2 1 | 35 | | 0.020296 |
|
||
| 5 5 | 1 1 | 41 | | 0.020617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402447 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.211775 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402446 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.720924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
Printed all single excitations greater than 0.019227
|
||
|
||
Printed all double excitations greater than 0.199074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0249 %
|
||
|
||
Double Excitation Contribution : 99.9751 %
|
||
|
||
||T1||/||T2|| : 0.0158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | 0.011156 |
|
||
| 3 3 | 5 1 | 38 | | 0.011157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.284043 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.568088 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.284046 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.284044 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.568088 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.284045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.003156
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4048 %
|
||
|
||
Double Excitation Contribution : 95.5952 %
|
||
|
||
||T1||/||T2|| : 0.2147
|
||
|
||
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 | 27 | | -0.140044 |
|
||
| 2 2 | 2 1 | 28 | | 0.044298 |
|
||
| 3 3 | 1 1 | 34 | | 0.140043 |
|
||
| 3 3 | 2 1 | 35 | | -0.044299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.229720 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.229719 |
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.610176 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.610174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.041975
|
||
|
||
Printed all double excitations greater than 0.195546
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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 0.3731525404 10.1539971460
|
||
2 0.4045161200 11.0074435592
|
||
3 0.5205242672 14.1641858266
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.668940971439184
|
||
@@ 1 2 -108.637577391893331
|
||
@@ 1 3 -108.521569244605089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2703 % / 94.7746 %
|
||
|
||
||T1||/||T2|| : 0.2283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.213551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.668883 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.668883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.044520
|
||
|
||
|
||
Printed all double excitations greater than 0.194982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5129 %
|
||
|
||
Double Excitation Contribution (+/-): 67.8153 % / 27.6718 %
|
||
|
||
||T1||/||T2|| : 0.2174
|
||
|
||
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 | 14 | | 0.044866 |
|
||
| 5 5 | 1 1 | 41 | | 0.194663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.277960 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.356548 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.277960 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.356548 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.713855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.042487
|
||
|
||
|
||
Printed all double excitations greater than 0.195435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9656 % / 4.3982 %
|
||
|
||
||T1||/||T2|| : 4.2004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.938520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.075328 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.069994 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.075328 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.069994 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.077542 |
|
||
| 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | -0.072625 |
|
||
| 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | -0.072625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.194562
|
||
|
||
|
||
Printed all double excitations greater than 0.046319
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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
|
||
3 4.33219308D-01 1.12002894D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.32159685
|
||
2 0.41107036
|
||
3 0.43321931
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00112003
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3215972722 8.7511069348
|
||
2 0.3583400183 9.7509279153
|
||
3 0.4110954182 11.1864753705
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.720496239645996
|
||
@@ 2 2 -108.683753493566016
|
||
@@ 2 3 -108.630998093686884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2071 %
|
||
|
||
Double Excitation Contribution : 87.7929 %
|
||
|
||
||T1||/||T2|| : 0.3729
|
||
|
||
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 | 8 | | -0.093762 |
|
||
| 6 5 | 1 1 | 31 | | -0.330298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.703137 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.196154 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.533312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.069877
|
||
|
||
Printed all double excitations greater than 0.187396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0259 %
|
||
|
||
Double Excitation Contribution : 99.9741 %
|
||
|
||
||T1||/||T2|| : 0.0161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | 0.006309 |
|
||
| 1 2 | 8 1 | 22 | | 0.006732 |
|
||
| 2 1 | 5 2 | 12 | | 0.009386 |
|
||
| 4 3 | 1 1 | 28 | | 0.006312 |
|
||
| 4 3 | 2 1 | 29 | | 0.006732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.470213 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.470230 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.470230 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.470230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
Printed all single excitations greater than 0.003220
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1925 %
|
||
|
||
Double Excitation Contribution : 95.8075 %
|
||
|
||
||T1||/||T2|| : 0.2092
|
||
|
||
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 | 8 | | -0.044886 |
|
||
| 6 5 | 1 1 | 31 | | -0.192879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.364394 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.810990 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.285887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.040951
|
||
|
||
Printed all double excitations greater than 0.195763
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.2774045060 7.5485605955
|
||
2 0.3370600065 9.1718693375
|
||
3 0.3793695332 10.3231701268
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.764689005806815
|
||
@@ 2 2 -108.705033505391896
|
||
@@ 2 3 -108.662723978600397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6425 %
|
||
|
||
Double Excitation Contribution (+/-): 3.8921 % / 94.4654 %
|
||
|
||
||T1||/||T2|| : 0.1292
|
||
|
||
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 | 8 | | 0.116947 |
|
||
| 2 1 | 2 2 | 9 | | -0.035511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.628078 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.655376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9159
|
||
|
||
|
||
Printed all single excitations greater than 0.025632
|
||
|
||
|
||
Printed all double excitations greater than 0.198351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.8053 %
|
||
|
||
Double Excitation Contribution (+/-): 22.0003 % / 40.1944 %
|
||
|
||
||T1||/||T2|| : 0.7797
|
||
|
||
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 | 31 | | -0.604422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.226129 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.459991 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.478806 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.292956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.122972
|
||
|
||
|
||
Printed all double excitations greater than 0.157727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.0115 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7204 % / 57.2682 %
|
||
|
||
||T1||/||T2|| : 0.7340
|
||
|
||
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 | 31 | | -0.580346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.248976 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.217646 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.220730 |
|
||
| 5 5 2 1 | 5 10 1 2 | 21 24 | (-) 3867 | 0.357425 |
|
||
| 5 5 2 1 | 13 10 1 2 | 29 24 | (+) 3875 | 0.161397 |
|
||
| 7 7 2 1 | 4 3 1 2 | 10 11 | (-) 5466 | -0.343378 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.426915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.118341
|
||
|
||
|
||
Printed all double excitations greater than 0.161231
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.3215973457 8.7511089346
|
||
2 0.3583400086 9.7509276506
|
||
3 0.4110953879 11.1864745459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.720496166151435
|
||
@@ 3 2 -108.683753503294298
|
||
@@ 3 3 -108.630998123992526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2071 %
|
||
|
||
Double Excitation Contribution : 87.7929 %
|
||
|
||
||T1||/||T2|| : 0.3729
|
||
|
||
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 | 8 | | 0.093762 |
|
||
| 7 5 | 1 1 | 31 | | 0.330298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.196154 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.703137 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.533312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.069877
|
||
|
||
Printed all double excitations greater than 0.187396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0259 %
|
||
|
||
Double Excitation Contribution : 99.9741 %
|
||
|
||
||T1||/||T2|| : 0.0161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.006308 |
|
||
| 1 3 | 8 1 | 25 | | -0.006732 |
|
||
| 3 1 | 5 2 | 12 | | 0.009386 |
|
||
| 4 2 | 1 1 | 15 | | 0.006313 |
|
||
| 4 2 | 2 1 | 16 | | 0.006732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.470234 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.470205 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.470234 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.470232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
Printed all single excitations greater than 0.003220
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1926 %
|
||
|
||
Double Excitation Contribution : 95.8074 %
|
||
|
||
||T1||/||T2|| : 0.2092
|
||
|
||
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 | 8 | | 0.044886 |
|
||
| 7 5 | 1 1 | 31 | | 0.192879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.364394 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.285888 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.810989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.040951
|
||
|
||
Printed all double excitations greater than 0.195763
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.2774045037 7.5485605327
|
||
2 0.3370600075 9.1718693653
|
||
3 0.3447422383 9.3809134993
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.764689008111915
|
||
@@ 3 2 -108.705033504368600
|
||
@@ 3 3 -108.697351273567250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6425 %
|
||
|
||
Double Excitation Contribution (+/-): 3.8921 % / 94.4654 %
|
||
|
||
||T1||/||T2|| : 0.1292
|
||
|
||
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 | 8 | | 0.116947 |
|
||
| 3 1 | 2 2 | 9 | | -0.035511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.628078 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.655375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9159
|
||
|
||
|
||
Printed all single excitations greater than 0.025632
|
||
|
||
|
||
Printed all double excitations greater than 0.198351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.8053 %
|
||
|
||
Double Excitation Contribution (+/-): 22.0003 % / 40.1944 %
|
||
|
||
||T1||/||T2|| : 0.7797
|
||
|
||
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 | 31 | | 0.604422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.478797 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.226138 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.459991 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.292965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.122972
|
||
|
||
|
||
Printed all double excitations greater than 0.157727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1413 % / 99.6522 %
|
||
|
||
||T1||/||T2|| : 0.0455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.026887 |
|
||
| 1 3 | 8 1 | 25 | | -0.009747 |
|
||
| 3 1 | 5 2 | 12 | | -0.018969 |
|
||
| 4 2 | 1 1 | 15 | | 0.026883 |
|
||
| 4 2 | 2 1 | 16 | | 0.009748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.483655 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.483666 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.483668 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.483657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.009087
|
||
|
||
|
||
Printed all double excitations greater than 0.199793
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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 0.2767456955 7.5306334497
|
||
2 0.3402713109 9.2592533760
|
||
3 0.3541662529 9.6373539810
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.765347816312698
|
||
@@ 4 2 -108.701822200967783
|
||
@@ 4 3 -108.687927258978391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0188 %
|
||
|
||
Double Excitation Contribution : 99.9812 %
|
||
|
||
||T1||/||T2|| : 0.0137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009701 |
|
||
| 3 2 | 5 1 | 11 | | 0.009701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493864 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493864 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493864 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.002744
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4481 %
|
||
|
||
Double Excitation Contribution : 97.5519 %
|
||
|
||
||T1||/||T2|| : 0.1584
|
||
|
||
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 | 14 | | 0.104403 |
|
||
| 2 3 | 2 1 | 15 | | -0.033023 |
|
||
| 3 2 | 1 1 | 7 | | 0.104403 |
|
||
| 3 2 | 2 1 | 8 | | -0.033023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.216274 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.467118 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.442726 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.467118 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.442726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.031293
|
||
|
||
Printed all double excitations greater than 0.197537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0240 %
|
||
|
||
Double Excitation Contribution : 99.9760 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
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 | 14 | | 0.009202 |
|
||
| 2 3 | 5 1 | 18 | | 0.005013 |
|
||
| 3 2 | 1 1 | 7 | | 0.009202 |
|
||
| 3 2 | 5 1 | 11 | | 0.005013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.477518 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.510074 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.477518 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.510074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.003095
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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 0.2110040632 5.7417126330
|
||
2 0.2725194525 7.4156315274
|
||
3 0.3680737319 10.0157957359
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.831089448671577
|
||
@@ 4 2 -108.769574059319993
|
||
@@ 4 3 -108.674019779963771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0648 % / 99.7651 %
|
||
|
||
||T1||/||T2|| : 0.0413
|
||
|
||
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 | 14 | | 0.026326 |
|
||
| 2 3 | 5 1 | 18 | | 0.009414 |
|
||
| 3 2 | 1 1 | 7 | | 0.026326 |
|
||
| 3 2 | 5 1 | 11 | | 0.009414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.488068 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.486679 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.488068 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.486679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.008249
|
||
|
||
|
||
Printed all double excitations greater than 0.199830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1449 % / 99.2869 %
|
||
|
||
||T1||/||T2|| : 0.0756
|
||
|
||
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 | 14 | | -0.051665 |
|
||
| 3 2 | 1 1 | 7 | | 0.051665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.491565 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.483183 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.491565 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.483183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.015075
|
||
|
||
|
||
Printed all double excitations greater than 0.199431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1699 %
|
||
|
||
Double Excitation Contribution (+/-): 10.6280 % / 84.2022 %
|
||
|
||
||T1||/||T2|| : 0.2335
|
||
|
||
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 | 14 | | 0.151222 |
|
||
| 2 3 | 2 1 | 15 | | -0.050494 |
|
||
| 3 2 | 1 1 | 7 | | -0.151222 |
|
||
| 3 2 | 2 1 | 8 | | 0.050494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.275747 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.402648 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.215401 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.407881 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.402648 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.215401 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.407881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9363
|
||
|
||
|
||
Printed all single excitations greater than 0.045475
|
||
|
||
|
||
Printed all double excitations greater than 0.194762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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 0.1799422308 4.8964771792
|
||
2 0.2563524630 6.9757053630
|
||
3 0.5576785747 15.1752059631
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.862151280998688
|
||
@@ 5 2 -108.785741048880212
|
||
@@ 5 3 -108.484414937102585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3774 %
|
||
|
||
Double Excitation Contribution : 5.6226 %
|
||
|
||
||T1||/||T2|| : 4.0970
|
||
|
||
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 | 29 | | -0.682265 |
|
||
| 7 3 | 1 1 | 37 | | 0.682265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.100883 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.100883 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.064093 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.064093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.194296
|
||
|
||
Printed all double excitations greater than 0.047424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7302 %
|
||
|
||
Double Excitation Contribution : 5.2698 %
|
||
|
||
||T1||/||T2|| : 4.2398
|
||
|
||
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 | 15 | | 0.728154 |
|
||
| 6 2 | 1 1 | 29 | | -0.444354 |
|
||
| 7 3 | 1 1 | 37 | | -0.444354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.075169 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.060422 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.060422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.194659
|
||
|
||
Printed all double excitations greater than 0.045912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9695 %
|
||
|
||
Double Excitation Contribution : 10.0305 %
|
||
|
||
||T1||/||T2|| : 2.9949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.333466 |
|
||
| 5 1 | 1 2 | 15 | | 0.583563 |
|
||
| 5 1 | 2 2 | 16 | | 0.323469 |
|
||
| 6 2 | 1 1 | 29 | | 0.377718 |
|
||
| 7 3 | 1 1 | 37 | | 0.377718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.128120 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.095764 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.095764 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.115617 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.115617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.189705
|
||
|
||
Printed all double excitations greater than 0.063342
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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 0.0022393071 0.0609346457
|
||
2 0.0906113034 2.4656589912
|
||
3 0.2302221223 6.2646626239
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.039854204752942
|
||
@@ 5 2 -108.951482208425858
|
||
@@ 5 3 -108.811871389534375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.0609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1520 % / 0.3992 %
|
||
|
||
||T1||/||T2|| : 13.4323
|
||
|
||
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 | 29 | | 0.689374 |
|
||
| 7 3 | 1 1 | 37 | | 0.689374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004792 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004370 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004792 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004370 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009514 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006126 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005357 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009514 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006126 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005357 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.004990 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003861 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003715 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003213 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006062 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004896 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004127 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003464 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004049 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.006360 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004049 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003861 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004896 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004127 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003464 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003413 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003867 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003211 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.008140 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004990 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.005601 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008664 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003756 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.006360 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003715 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006062 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003213 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004542 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004542 |
|
||
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.002974 |
|
||
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.002974 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008477 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003085 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003316 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003809 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003809 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005948 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011714 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.006699 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004182 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011714 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004182 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003515 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003254 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003094 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003463 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007763 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004910 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006290 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004673 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004397 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012136 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011446 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012136 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007913 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004397 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004636 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008477 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011714 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003463 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003809 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005948 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004182 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003085 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003316 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011714 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006699 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004182 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003254 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003094 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003515 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003809 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012136 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007763 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006290 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004910 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007913 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004397 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.011446 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012136 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004673 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004397 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004636 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008140 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.005601 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008664 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003756 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003413 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003867 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.002970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0823 % / 0.6179 %
|
||
|
||
||T1||/||T2|| : 11.9084
|
||
|
||
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 | 29 | | 0.698441 |
|
||
| 7 3 | 1 1 | 37 | | -0.698441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.024242 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.024242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.016736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1381 % / 0.8022 %
|
||
|
||
||T1||/||T2|| : 10.2643
|
||
|
||
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 | 15 | | 0.962147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.028018 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.028018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019393
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.1742810813 4.7424294639
|
||
2 0.2881923858 7.8421137368
|
||
3 0.5384049442 14.6507437985
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.867812430543509
|
||
@@ 6 2 -108.753901126033497
|
||
@@ 6 3 -108.503688567599525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5010 %
|
||
|
||
Double Excitation Contribution : 5.4990 %
|
||
|
||
||T1||/||T2|| : 4.1455
|
||
|
||
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 | 9 | | 0.963548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066885 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.108112 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.059057 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.053053 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.047538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.194423
|
||
|
||
Printed all double excitations greater than 0.046900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6914 %
|
||
|
||
Double Excitation Contribution : 4.3086 %
|
||
|
||
||T1||/||T2|| : 4.7127
|
||
|
||
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 | 17 | | 0.963763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.045522 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.048717 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.058887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.195644
|
||
|
||
Printed all double excitations greater than 0.041515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.6501 %
|
||
|
||
Double Excitation Contribution : 45.3499 %
|
||
|
||
||T1||/||T2|| : 1.0978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.714059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.491220 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.182729 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.314738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.147851
|
||
|
||
Printed all double excitations greater than 0.134685
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.1271629585 3.4602801197
|
||
2 0.2392381248 6.5100005319
|
||
3 0.5548970020 15.0995155196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.914930553396829
|
||
@@ 6 2 -108.802855387038036
|
||
@@ 6 3 -108.487196509801336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1267 % / 0.9928 %
|
||
|
||
||T1||/||T2|| : 9.3981
|
||
|
||
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 | 9 | | 0.976999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024998 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.034612 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.031280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 0.8574 %
|
||
|
||
||T1||/||T2|| : 10.1462
|
||
|
||
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 | 17 | | 0.971055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022693 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.019840 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.021722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.199036
|
||
|
||
|
||
Printed all double excitations greater than 0.019617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1263 % / 10.0231 %
|
||
|
||
||T1||/||T2|| : 2.9754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.928856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.071253 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.133014 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.080160 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.213824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.189579
|
||
|
||
|
||
Printed all double excitations greater than 0.063716
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.1742810813 4.7424294639
|
||
2 0.2881923858 7.8421137368
|
||
3 0.5384049442 14.6507437985
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.867812430543523
|
||
@@ 7 2 -108.753901126033512
|
||
@@ 7 3 -108.503688567599525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5010 %
|
||
|
||
Double Excitation Contribution : 5.4990 %
|
||
|
||
||T1||/||T2|| : 4.1455
|
||
|
||
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 | 9 | | 0.963548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066885 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.059057 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.053053 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.108112 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.047538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.194423
|
||
|
||
Printed all double excitations greater than 0.046900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6914 %
|
||
|
||
Double Excitation Contribution : 4.3086 %
|
||
|
||
||T1||/||T2|| : 4.7127
|
||
|
||
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 | 20 | | 0.963763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.045522 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.048717 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.058887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.195644
|
||
|
||
Printed all double excitations greater than 0.041515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.6501 %
|
||
|
||
Double Excitation Contribution : 45.3499 %
|
||
|
||
||T1||/||T2|| : 1.0978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.714059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.182729 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.491220 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.314738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.147851
|
||
|
||
Printed all double excitations greater than 0.134685
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.1271629585 3.4602801197
|
||
2 0.2392381248 6.5100005319
|
||
3 0.5548970020 15.0995155196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.914930553396843
|
||
@@ 7 2 -108.802855387038051
|
||
@@ 7 3 -108.487196509801336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8805 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1267 % / 0.9928 %
|
||
|
||
||T1||/||T2|| : 9.3981
|
||
|
||
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 | 9 | | 0.976999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.034612 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.031280 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1047 % / 0.8574 %
|
||
|
||
||T1||/||T2|| : 10.1462
|
||
|
||
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 | 20 | | 0.971055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022693 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.019840 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.021722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.199036
|
||
|
||
|
||
Printed all double excitations greater than 0.019617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1263 % / 10.0231 %
|
||
|
||
||T1||/||T2|| : 2.9754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.928856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.071253 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.133014 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.080160 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.213824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.189579
|
||
|
||
|
||
Printed all double excitations greater than 0.063716
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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 0.1560343968 4.2459119208
|
||
2 0.1799422276 4.8964770916
|
||
3 0.7919508053 21.5500776381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.886059115064910
|
||
@@ 8 2 -108.862151284219408
|
||
@@ 8 3 -108.250142706557540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1752 %
|
||
|
||
Double Excitation Contribution : 3.8248 %
|
||
|
||
||T1||/||T2|| : 5.0145
|
||
|
||
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 | 15 | | -0.688449 |
|
||
| 7 2 | 1 1 | 7 | | 0.688449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.049146 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.041532 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.041532 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.049146 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.040854 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.040854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196138
|
||
|
||
Printed all double excitations greater than 0.039114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3775 %
|
||
|
||
Double Excitation Contribution : 5.6225 %
|
||
|
||
||T1||/||T2|| : 4.0970
|
||
|
||
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 | 15 | | 0.682266 |
|
||
| 7 2 | 1 1 | 7 | | 0.682266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.051073 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.055870 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.055870 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.051073 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.064093 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.064093 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.054741 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.054741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.194296
|
||
|
||
Printed all double excitations greater than 0.047424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.8320 %
|
||
|
||
Double Excitation Contribution : 26.1680 %
|
||
|
||
||T1||/||T2|| : 1.6797
|
||
|
||
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 | 16 | | 0.601609 |
|
||
| 7 2 | 2 1 | 8 | | 0.601618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.186949 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.137820 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.137821 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.186947 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.187990 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.187988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.171851
|
||
|
||
Printed all double excitations greater than 0.102309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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 0.0906115449 2.4656655627
|
||
2 0.1328862881 3.6160198423
|
||
3 0.7181191617 19.5410164185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.951481966927901
|
||
@@ 8 2 -108.909207223725559
|
||
@@ 8 3 -108.323974350112920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0823 % / 0.6179 %
|
||
|
||
||T1||/||T2|| : 11.9085
|
||
|
||
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 | 15 | | 0.698441 |
|
||
| 7 2 | 1 1 | 7 | | 0.698441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.017964 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.017964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.016736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0959 % / 1.0473 %
|
||
|
||
||T1||/||T2|| : 9.2994
|
||
|
||
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 | 15 | | -0.698084 |
|
||
| 7 2 | 1 1 | 7 | | 0.698084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.024374 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.024374 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.031378 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.031378 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.022114 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.022114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198854
|
||
|
||
|
||
Printed all double excitations greater than 0.021383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8947 % / 95.2351 %
|
||
|
||
||T1||/||T2|| : 0.2006
|
||
|
||
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 | 23 | | 0.046011 |
|
||
| 6 3 | 2 1 | 16 | | -0.065612 |
|
||
| 7 2 | 2 1 | 8 | | -0.065613 |
|
||
| 8 1 | 1 2 | 4 | | -0.162013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.661092 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.661091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.039345
|
||
|
||
|
||
Printed all double excitations greater than 0.196092
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.0420935118478525
|
||
Iter. 1: Coupled cluster CC3 energy : -109.1383912705694854
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1022828037156387
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1051077605487762
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1079475918253792
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1094582376981776
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1108604879976554
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1117113967339520
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1118098451335499
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1118248949099296
|
||
Iter. 10: Coupled cluster CC3 energy : -109.1118166594088876
|
||
Iter. 11: Coupled cluster CC3 energy : -109.1118235847313684
|
||
Iter. 12: Coupled cluster CC3 energy : -109.1118255980332208
|
||
Iter. 13: Coupled cluster CC3 energy : -109.1118284188972893
|
||
Iter. 14: Coupled cluster CC3 energy : -109.1118299406770262
|
||
Iter. 15: Coupled cluster CC3 energy : -109.1118304612443239
|
||
Iter. 16: Coupled cluster CC3 energy : -109.1118306542035015
|
||
Iter. 17: Coupled cluster CC3 energy : -109.1118306587706144
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.111830658771
|
||
Final 2-norm of the CC vector function: 8.15603945D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5143731614
|
||
|
||
Total RSTAR energy: -109.0420935118
|
||
|
||
Total CC3 energy: -109.1118306588
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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= 0.340273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1521767142 4.1409390381
|
||
2 0.2303355542 6.2677492630
|
||
3 0.2802365511 7.6256244622
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.959653944563385
|
||
@@ 1 2 -108.881495104553878
|
||
@@ 1 3 -108.831594107650190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6767 %
|
||
|
||
Double Excitation Contribution : 99.3233 %
|
||
|
||
||T1||/||T2|| : 0.0825
|
||
|
||
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 | 27 | | -0.052763 |
|
||
| 2 2 | 2 1 | 28 | | 0.018260 |
|
||
| 3 3 | 1 1 | 34 | | -0.052763 |
|
||
| 3 3 | 2 1 | 35 | | 0.018260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403916 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.234379 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.403916 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.693483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
Printed all single excitations greater than 0.016453
|
||
|
||
Printed all double excitations greater than 0.199322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0240 %
|
||
|
||
Double Excitation Contribution : 99.9760 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | 0.010947 |
|
||
| 3 3 | 5 1 | 38 | | 0.010947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283740 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567487 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283740 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283743 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567491 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.003096
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4983 %
|
||
|
||
Double Excitation Contribution : 98.5017 %
|
||
|
||
||T1||/||T2|| : 0.1233
|
||
|
||
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 | 27 | | -0.079910 |
|
||
| 2 2 | 2 1 | 28 | | 0.028191 |
|
||
| 3 3 | 1 1 | 34 | | 0.079910 |
|
||
| 3 3 | 2 1 | 35 | | -0.028191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.209349 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.209349 |
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.545575 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.545575 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.200935 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.200936 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.281714 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.024481
|
||
|
||
Printed all double excitations greater than 0.198496
|
||
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= 0.280237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154344 4.199921
|
||
2 0.232317 6.321670
|
||
3 0.282760 7.694295
|
||
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= 0.282760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154254 4.197453
|
||
2 0.232235 6.319448
|
||
3 0.282660 7.691577
|
||
|
||
Converged root to diff. 0.000100 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.829170401551167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6899 %
|
||
|
||
Double Excitation Contribution : 99.3101 %
|
||
|
||
||T1||/||T2|| : 0.0834
|
||
|
||
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 | 27 | | -0.053364 |
|
||
| 2 2 | 2 1 | 28 | | 0.018398 |
|
||
| 3 3 | 1 1 | 34 | | -0.053364 |
|
||
| 3 3 | 2 1 | 35 | | 0.018398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.404072 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.234204 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.404072 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.693490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9320
|
||
|
||
Printed all single excitations greater than 0.016612
|
||
|
||
Printed all double excitations greater than 0.199309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0240 %
|
||
|
||
Double Excitation Contribution : 99.9760 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | 0.010955 |
|
||
| 3 3 | 5 1 | 38 | | 0.010955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283744 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567484 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283744 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283743 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567484 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.003099
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5899 %
|
||
|
||
Double Excitation Contribution : 98.4101 %
|
||
|
||
||T1||/||T2|| : 0.1271
|
||
|
||
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 | 27 | | -0.082489 |
|
||
| 2 2 | 2 1 | 28 | | 0.028803 |
|
||
| 3 3 | 1 1 | 34 | | 0.082489 |
|
||
| 3 3 | 2 1 | 35 | | -0.028803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.210819 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.210819 |
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.549936 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.549936 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.198940 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.198939 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.272498 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.272498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.025218
|
||
|
||
Printed all double excitations greater than 0.198404
|
||
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= 0.232235
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156021 4.245555
|
||
2 0.233836 6.363000
|
||
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= 0.233836
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155966 4.244049
|
||
2 0.233786 6.361642
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.878044605931763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7005 %
|
||
|
||
Double Excitation Contribution : 99.2995 %
|
||
|
||
||T1||/||T2|| : 0.0840
|
||
|
||
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 | 27 | | -0.053834 |
|
||
| 2 2 | 2 1 | 28 | | 0.018505 |
|
||
| 3 3 | 1 1 | 34 | | -0.053834 |
|
||
| 3 3 | 2 1 | 35 | | 0.018505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.404206 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.234071 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.404206 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.693474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9322
|
||
|
||
Printed all single excitations greater than 0.016739
|
||
|
||
Printed all double excitations greater than 0.199298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0240 %
|
||
|
||
Double Excitation Contribution : 99.9760 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 31 | | 0.010960 |
|
||
| 3 3 | 5 1 | 38 | | 0.010960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283743 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567484 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283743 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283742 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567483 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.003100
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.155966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158533 4.313901
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.158533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158449 4.311618
|
||
|
||
Converged root to diff. 0.000084 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.953381600038611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7162 %
|
||
|
||
Double Excitation Contribution : 99.2838 %
|
||
|
||
||T1||/||T2|| : 0.0849
|
||
|
||
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 | 27 | | -0.054513 |
|
||
| 2 2 | 2 1 | 28 | | 0.018668 |
|
||
| 3 3 | 1 1 | 34 | | -0.054513 |
|
||
| 3 3 | 2 1 | 35 | | 0.018668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.404452 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.233845 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.404452 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.693451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9324
|
||
|
||
Printed all single excitations greater than 0.016925
|
||
|
||
Printed all double excitations greater than 0.199283
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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= 0.520524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2827688218 7.6945310527
|
||
2 0.3274235546 8.9096481430
|
||
3 0.5009684122 13.6320439420
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.829061836967924
|
||
@@ 1 2 -108.784407104193221
|
||
@@ 1 3 -108.610862246550639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5681 % / 95.9382 %
|
||
|
||
||T1||/||T2|| : 0.1903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.177859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.673553 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.673553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.037383
|
||
|
||
|
||
Printed all double excitations greater than 0.196475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7911 %
|
||
|
||
Double Excitation Contribution (+/-): 62.8618 % / 34.3472 %
|
||
|
||
||T1||/||T2|| : 0.1694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.149233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.303593 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.397001 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.303593 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.397001 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.652774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.033413
|
||
|
||
|
||
Printed all double excitations greater than 0.197189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.0192 %
|
||
|
||
Double Excitation Contribution (+/-): 7.6965 % / 15.2843 %
|
||
|
||
||T1||/||T2|| : 1.8307
|
||
|
||
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 | 14 | | 0.176022 |
|
||
| 5 5 | 1 1 | 41 | | 0.827622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.123494 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.214313 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.123494 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.214313 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.220342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9417
|
||
|
||
|
||
Printed all single excitations greater than 0.175521
|
||
|
||
|
||
Printed all double excitations greater than 0.095877
|
||
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= 0.500968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150237 4.088147
|
||
2 0.283722 7.720468
|
||
3 0.328562 8.940621
|
||
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= 0.328562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156998 4.272140
|
||
2 0.291397 7.929304
|
||
3 0.337671 9.188502
|
||
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= 0.337671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156665 4.263072
|
||
2 0.291020 7.919058
|
||
3 0.337228 9.176431
|
||
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= 0.337228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156681 4.263517
|
||
2 0.291038 7.919550
|
||
3 0.337249 9.177003
|
||
|
||
Converged root to diff. -0.000021 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.774581991807793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0606 % / 99.7524 %
|
||
|
||
||T1||/||T2|| : 0.0433
|
||
|
||
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 | 27 | | -0.028149 |
|
||
| 2 2 | 5 1 | 31 | | 0.009222 |
|
||
| 3 3 | 1 1 | 34 | | 0.028149 |
|
||
| 3 3 | 5 1 | 38 | | -0.009222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.970895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.008649
|
||
|
||
|
||
Printed all double excitations greater than 0.199813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4591 % / 96.0790 %
|
||
|
||
||T1||/||T2|| : 0.1894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.176789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.674067 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.674067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.037212
|
||
|
||
|
||
Printed all double excitations greater than 0.196508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0263 %
|
||
|
||
Double Excitation Contribution (+/-): 62.8915 % / 34.0822 %
|
||
|
||
||T1||/||T2|| : 0.1767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.157680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.303222 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.396634 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.303224 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.396635 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.653633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.034792
|
||
|
||
|
||
Printed all double excitations greater than 0.196950
|
||
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= 0.291038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158344 4.308768
|
||
2 0.292911 7.970506
|
||
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= 0.292911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158278 4.306955
|
||
2 0.292836 7.968464
|
||
|
||
Converged root to diff. 0.000075 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.818994999078171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0605 % / 99.7529 %
|
||
|
||
||T1||/||T2|| : 0.0432
|
||
|
||
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 | 27 | | -0.028104 |
|
||
| 2 2 | 5 1 | 31 | | 0.009230 |
|
||
| 3 3 | 1 1 | 34 | | 0.028104 |
|
||
| 3 3 | 5 1 | 38 | | -0.009230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.970903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.008639
|
||
|
||
|
||
Printed all double excitations greater than 0.199813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4400 % / 96.1050 %
|
||
|
||
||T1||/||T2|| : 0.1892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.176566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.674152 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.674152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.037175
|
||
|
||
|
||
Printed all double excitations greater than 0.196515
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.158278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162798 4.429951
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162652 4.425998
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162657 4.426125
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.949173556304871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0602 % / 99.7543 %
|
||
|
||
||T1||/||T2|| : 0.0431
|
||
|
||
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 | 27 | | -0.027998 |
|
||
| 2 2 | 5 1 | 31 | | 0.009247 |
|
||
| 3 3 | 1 1 | 34 | | 0.027998 |
|
||
| 3 3 | 5 1 | 38 | | -0.009247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.970944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.008614
|
||
|
||
|
||
Printed all double excitations greater than 0.199814
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.411095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2440810140 6.6417822504
|
||
2 0.2890775899 7.8662013665
|
||
3 0.3363770141 9.1532841694
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.867749644767713
|
||
@@ 2 2 -108.822753068823374
|
||
@@ 2 3 -108.775453644693727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5469 %
|
||
|
||
Double Excitation Contribution : 94.4531 %
|
||
|
||
||T1||/||T2|| : 0.2423
|
||
|
||
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 | 8 | | -0.073341 |
|
||
| 6 5 | 1 1 | 31 | | -0.218231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.723152 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.237363 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.559514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.047104
|
||
|
||
Printed all double excitations greater than 0.194374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0240 %
|
||
|
||
Double Excitation Contribution : 99.9760 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | 0.006397 |
|
||
| 1 2 | 8 1 | 22 | | 0.005720 |
|
||
| 2 1 | 5 2 | 12 | | 0.009493 |
|
||
| 4 3 | 1 1 | 28 | | 0.006397 |
|
||
| 4 3 | 2 1 | 29 | | 0.005720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.486063 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.486063 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.486063 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.486063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.003101
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6626 %
|
||
|
||
Double Excitation Contribution : 99.3374 %
|
||
|
||
||T1||/||T2|| : 0.0817
|
||
|
||
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 | 8 | | -0.034104 |
|
||
| 6 5 | 1 1 | 31 | | -0.068360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.434275 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.823565 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.220065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.016280
|
||
|
||
Printed all double excitations greater than 0.199336
|
||
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= 0.336377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247832 6.743859
|
||
2 0.292640 7.963136
|
||
3 0.340054 9.253338
|
||
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= 0.340054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247657 6.739080
|
||
2 0.292470 7.958524
|
||
3 0.339880 9.248593
|
||
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= 0.339880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247666 6.739328
|
||
2 0.292478 7.958744
|
||
3 0.339888 9.248817
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.771942859300140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7473 %
|
||
|
||
Double Excitation Contribution : 94.2527 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.074680 |
|
||
| 6 5 | 1 1 | 31 | | -0.222239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.722854 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.236186 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.558652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.047947
|
||
|
||
Printed all double excitations greater than 0.194168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0241 %
|
||
|
||
Double Excitation Contribution : 99.9759 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | 0.006390 |
|
||
| 1 2 | 8 1 | 22 | | 0.005758 |
|
||
| 2 1 | 5 2 | 12 | | 0.009494 |
|
||
| 4 3 | 1 1 | 28 | | 0.006390 |
|
||
| 4 3 | 2 1 | 29 | | 0.005758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.485630 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.485630 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485630 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.485630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.003105
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7030 %
|
||
|
||
Double Excitation Contribution : 99.2970 %
|
||
|
||
||T1||/||T2|| : 0.0841
|
||
|
||
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 | 8 | | -0.034501 |
|
||
| 6 5 | 1 1 | 31 | | -0.070859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.431893 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.823849 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.221888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.016770
|
||
|
||
Printed all double excitations greater than 0.199296
|
||
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= 0.292478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249906 6.800287
|
||
2 0.294615 8.016880
|
||
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= 0.294615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249808 6.797632
|
||
2 0.294520 8.014304
|
||
|
||
Converged root to diff. 0.000095 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.817310405336357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8690 %
|
||
|
||
Double Excitation Contribution : 94.1310 %
|
||
|
||
||T1||/||T2|| : 0.2497
|
||
|
||
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 | 8 | | -0.075466 |
|
||
| 6 5 | 1 1 | 31 | | -0.224640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.722651 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.235512 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.558117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.048452
|
||
|
||
Printed all double excitations greater than 0.194042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0242 %
|
||
|
||
Double Excitation Contribution : 99.9758 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | 0.006395 |
|
||
| 1 2 | 8 1 | 22 | | 0.005781 |
|
||
| 2 1 | 5 2 | 12 | | 0.009497 |
|
||
| 4 3 | 1 1 | 28 | | 0.006395 |
|
||
| 4 3 | 2 1 | 29 | | 0.005781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.485377 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.485377 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485377 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.485377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.003109
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.251837 6.852843
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.251837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.251749 6.850428
|
||
|
||
Converged root to diff. 0.000089 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.860082043143109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9773 %
|
||
|
||
Double Excitation Contribution : 94.0227 %
|
||
|
||
||T1||/||T2|| : 0.2521
|
||
|
||
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 | 8 | | -0.076166 |
|
||
| 6 5 | 1 1 | 31 | | -0.226753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.722508 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.234906 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.557593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.048897
|
||
|
||
Printed all double excitations greater than 0.193931
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.379370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1965326201 5.3479246357
|
||
2 0.2582044743 7.0261011551
|
||
3 0.2774900767 7.5508890922
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.915298038656942
|
||
@@ 2 2 -108.853626184465298
|
||
@@ 2 3 -108.834340582047119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7578 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6181 % / 95.6241 %
|
||
|
||
||T1||/||T2|| : 0.1338
|
||
|
||
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 | 8 | | 0.098672 |
|
||
| 2 1 | 2 2 | 9 | | -0.035289 |
|
||
| 6 5 | 1 1 | 31 | | -0.075004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644020 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.220090 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.658193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
|
||
Printed all single excitations greater than 0.026516
|
||
|
||
|
||
Printed all double excitations greater than 0.198234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.9780 %
|
||
|
||
Double Excitation Contribution (+/-): 34.1562 % / 54.8658 %
|
||
|
||
||T1||/||T2|| : 0.3512
|
||
|
||
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 | 31 | | -0.323903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.225717 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.573903 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.591683 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.346698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.066266
|
||
|
||
|
||
Printed all double excitations greater than 0.188703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1309 % / 99.7153 %
|
||
|
||
||T1||/||T2|| : 0.0393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | -0.021897 |
|
||
| 1 2 | 8 1 | 22 | | -0.009236 |
|
||
| 2 1 | 5 2 | 12 | | 0.018795 |
|
||
| 4 3 | 1 1 | 28 | | -0.021896 |
|
||
| 4 3 | 2 1 | 29 | | -0.009236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.489910 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489904 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.489916 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.489908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.007844
|
||
|
||
|
||
Printed all double excitations greater than 0.199846
|
||
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= 0.277490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201501 5.483131
|
||
2 0.263973 7.183062
|
||
3 0.282465 7.686253
|
||
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= 0.282465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201270 5.476834
|
||
2 0.263711 7.175934
|
||
3 0.282234 7.679974
|
||
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= 0.282234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201281 5.477127
|
||
2 0.263722 7.176232
|
||
3 0.282245 7.680266
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.829586058074284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6949 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6545 % / 95.6506 %
|
||
|
||
||T1||/||T2|| : 0.1313
|
||
|
||
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 | 8 | | 0.100622 |
|
||
| 2 1 | 2 2 | 9 | | -0.035336 |
|
||
| 6 5 | 1 1 | 31 | | -0.067697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644117 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.219864 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.657549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
|
||
Printed all single excitations greater than 0.026037
|
||
|
||
|
||
Printed all double excitations greater than 0.198298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.6127 %
|
||
|
||
Double Excitation Contribution (+/-): 33.8426 % / 54.5447 %
|
||
|
||
||T1||/||T2|| : 0.3625
|
||
|
||
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 | 31 | | -0.333116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.226495 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.571294 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.589503 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.345237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.068155
|
||
|
||
|
||
Printed all double excitations greater than 0.188029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1305 % / 99.7138 %
|
||
|
||
||T1||/||T2|| : 0.0395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | -0.022088 |
|
||
| 1 2 | 8 1 | 22 | | -0.009262 |
|
||
| 2 1 | 5 2 | 12 | | 0.018816 |
|
||
| 4 3 | 1 1 | 28 | | -0.022087 |
|
||
| 4 3 | 2 1 | 29 | | -0.009262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.489725 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489726 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.489728 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.489726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.007893
|
||
|
||
|
||
Printed all double excitations greater than 0.199844
|
||
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= 0.263722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202135 5.500361
|
||
2 0.264704 7.202964
|
||
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= 0.264704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202089 5.499133
|
||
2 0.264658 7.201718
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.847172397195962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6871 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6612 % / 95.6517 %
|
||
|
||
||T1||/||T2|| : 0.1310
|
||
|
||
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 | 8 | | 0.100986 |
|
||
| 2 1 | 2 2 | 9 | | -0.035347 |
|
||
| 6 5 | 1 1 | 31 | | -0.066538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644123 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.219849 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.657447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.025978
|
||
|
||
|
||
Printed all double excitations greater than 0.198306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.7182 %
|
||
|
||
Double Excitation Contribution (+/-): 33.7908 % / 54.4910 %
|
||
|
||
||T1||/||T2|| : 0.3643
|
||
|
||
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 | 31 | | -0.334617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.226601 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.570860 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.589141 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.345030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.068464
|
||
|
||
|
||
Printed all double excitations greater than 0.187917
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204872 5.574864
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204752 5.571582
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204757 5.571724
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.907073548820847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6591 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6782 % / 95.6627 %
|
||
|
||
||T1||/||T2|| : 0.1299
|
||
|
||
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 | 8 | | 0.102029 |
|
||
| 2 1 | 2 2 | 9 | | -0.035376 |
|
||
| 6 5 | 1 1 | 31 | | -0.062610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644189 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.219714 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.657039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
Printed all single excitations greater than 0.025761
|
||
|
||
|
||
Printed all double excitations greater than 0.198334
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.411095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2440810154 6.6417822880
|
||
2 0.2890775915 7.8662014075
|
||
3 0.3363770156 9.1532842112
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.867749643386233
|
||
@@ 3 2 -108.822753067318956
|
||
@@ 3 3 -108.775453643158627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5469 %
|
||
|
||
Double Excitation Contribution : 94.4531 %
|
||
|
||
||T1||/||T2|| : 0.2423
|
||
|
||
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 | 8 | | 0.073341 |
|
||
| 7 5 | 1 1 | 31 | | 0.218231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.237363 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.723152 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.559514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.047104
|
||
|
||
Printed all double excitations greater than 0.194374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0240 %
|
||
|
||
Double Excitation Contribution : 99.9760 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.006397 |
|
||
| 1 3 | 8 1 | 25 | | -0.005720 |
|
||
| 3 1 | 5 2 | 12 | | 0.009493 |
|
||
| 4 2 | 1 1 | 15 | | 0.006397 |
|
||
| 4 2 | 2 1 | 16 | | 0.005720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.486063 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.486063 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.486063 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.486063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.003101
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6626 %
|
||
|
||
Double Excitation Contribution : 99.3374 %
|
||
|
||
||T1||/||T2|| : 0.0817
|
||
|
||
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 | 8 | | 0.034104 |
|
||
| 7 5 | 1 1 | 31 | | 0.068360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.434275 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.220065 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.823565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.016280
|
||
|
||
Printed all double excitations greater than 0.199336
|
||
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= 0.336377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247832 6.743859
|
||
2 0.292640 7.963136
|
||
3 0.340054 9.253338
|
||
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= 0.340054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247657 6.739080
|
||
2 0.292470 7.958524
|
||
3 0.339880 9.248593
|
||
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= 0.339880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.247666 6.739328
|
||
2 0.292478 7.958744
|
||
3 0.339888 9.248817
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.771942859304175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7473 %
|
||
|
||
Double Excitation Contribution : 94.2527 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.074680 |
|
||
| 7 5 | 1 1 | 31 | | 0.222239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.236186 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.722854 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.558652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.047947
|
||
|
||
Printed all double excitations greater than 0.194168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0241 %
|
||
|
||
Double Excitation Contribution : 99.9759 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.006390 |
|
||
| 1 3 | 8 1 | 25 | | -0.005758 |
|
||
| 3 1 | 5 2 | 12 | | 0.009494 |
|
||
| 4 2 | 1 1 | 15 | | 0.006390 |
|
||
| 4 2 | 2 1 | 16 | | 0.005758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.485630 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.485630 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485630 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.485630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.003105
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7030 %
|
||
|
||
Double Excitation Contribution : 99.2970 %
|
||
|
||
||T1||/||T2|| : 0.0841
|
||
|
||
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 | 8 | | 0.034501 |
|
||
| 7 5 | 1 1 | 31 | | 0.070859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.431893 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.221888 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.823849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.016770
|
||
|
||
Printed all double excitations greater than 0.199296
|
||
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= 0.292478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249906 6.800287
|
||
2 0.294615 8.016880
|
||
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= 0.294615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249808 6.797632
|
||
2 0.294520 8.014304
|
||
|
||
Converged root to diff. 0.000095 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.817310405336315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8690 %
|
||
|
||
Double Excitation Contribution : 94.1310 %
|
||
|
||
||T1||/||T2|| : 0.2497
|
||
|
||
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 | 8 | | 0.075466 |
|
||
| 7 5 | 1 1 | 31 | | 0.224640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.235512 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.722651 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.558117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.048452
|
||
|
||
Printed all double excitations greater than 0.194042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0242 %
|
||
|
||
Double Excitation Contribution : 99.9758 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.006395 |
|
||
| 1 3 | 8 1 | 25 | | -0.005781 |
|
||
| 3 1 | 5 2 | 12 | | 0.009497 |
|
||
| 4 2 | 1 1 | 15 | | 0.006395 |
|
||
| 4 2 | 2 1 | 16 | | 0.005781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.485377 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.485377 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485377 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.485377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.003109
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.251837 6.852843
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.251837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.251749 6.850428
|
||
|
||
Converged root to diff. 0.000089 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.860082043143109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9773 %
|
||
|
||
Double Excitation Contribution : 94.0227 %
|
||
|
||
||T1||/||T2|| : 0.2521
|
||
|
||
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 | 8 | | 0.076166 |
|
||
| 7 5 | 1 1 | 31 | | 0.226753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.234906 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.722508 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.557593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.048897
|
||
|
||
Printed all double excitations greater than 0.193931
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.344742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1982799898 5.3954729833
|
||
2 0.2602371515 7.0814131152
|
||
3 0.2792388135 7.5984746398
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.913550668981713
|
||
@@ 3 2 -108.851593507268504
|
||
@@ 3 3 -108.832591845295866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7334 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6323 % / 95.6343 %
|
||
|
||
||T1||/||T2|| : 0.1328
|
||
|
||
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 | 8 | | 0.099406 |
|
||
| 3 1 | 2 2 | 9 | | -0.035312 |
|
||
| 7 5 | 1 1 | 31 | | -0.072296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.644072 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | 0.220012 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.657957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.026332
|
||
|
||
|
||
Printed all double excitations greater than 0.198259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.2025 %
|
||
|
||
Double Excitation Contribution (+/-): 34.0468 % / 54.7508 %
|
||
|
||
||T1||/||T2|| : 0.3552
|
||
|
||
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 | 31 | | 0.327186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.590895 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.226033 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.572996 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.346192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.066940
|
||
|
||
|
||
Printed all double excitations greater than 0.188465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1307 % / 99.7147 %
|
||
|
||
||T1||/||T2|| : 0.0393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.021969 |
|
||
| 1 3 | 8 1 | 25 | | -0.009245 |
|
||
| 3 1 | 5 2 | 12 | | -0.018801 |
|
||
| 4 2 | 1 1 | 15 | | 0.021969 |
|
||
| 4 2 | 2 1 | 16 | | 0.009245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.489845 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489845 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.489845 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.489845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.007863
|
||
|
||
|
||
Printed all double excitations greater than 0.199845
|
||
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= 0.279239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201420 5.480911
|
||
2 0.263879 7.180503
|
||
3 0.282383 7.684045
|
||
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= 0.282383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201273 5.476910
|
||
2 0.263711 7.175953
|
||
3 0.282237 7.680073
|
||
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= 0.282237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201280 5.477096
|
||
2 0.263718 7.176142
|
||
3 0.282244 7.680258
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.829586366413480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6944 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6557 % / 95.6499 %
|
||
|
||
||T1||/||T2|| : 0.1313
|
||
|
||
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 | 8 | | 0.100626 |
|
||
| 3 1 | 2 2 | 9 | | -0.035326 |
|
||
| 7 5 | 1 1 | 31 | | -0.067661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.644124 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | 0.219850 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.657547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
|
||
Printed all single excitations greater than 0.026034
|
||
|
||
|
||
Printed all double excitations greater than 0.198298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.6117 %
|
||
|
||
Double Excitation Contribution (+/-): 33.8439 % / 54.5444 %
|
||
|
||
||T1||/||T2|| : 0.3625
|
||
|
||
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 | 31 | | 0.333103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.589514 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.226455 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.571305 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.345252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.068152
|
||
|
||
|
||
Printed all double excitations greater than 0.188030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1558 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1305 % / 99.7138 %
|
||
|
||
||T1||/||T2|| : 0.0395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.022091 |
|
||
| 1 3 | 8 1 | 25 | | -0.009262 |
|
||
| 3 1 | 5 2 | 12 | | -0.018815 |
|
||
| 4 2 | 1 1 | 15 | | 0.022091 |
|
||
| 4 2 | 2 1 | 16 | | 0.009262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.489729 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489729 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.489729 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.489729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.007893
|
||
|
||
|
||
Printed all double excitations greater than 0.199844
|
||
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= 0.263718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202135 5.500365
|
||
2 0.264704 7.202972
|
||
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= 0.264704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202089 5.499133
|
||
2 0.264658 7.201721
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.847172291940907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6871 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6612 % / 95.6517 %
|
||
|
||
||T1||/||T2|| : 0.1310
|
||
|
||
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 | 8 | | 0.100986 |
|
||
| 3 1 | 2 2 | 9 | | -0.035346 |
|
||
| 7 5 | 1 1 | 31 | | -0.066538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.644120 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | 0.219849 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.657448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.025978
|
||
|
||
|
||
Printed all double excitations greater than 0.198306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.7186 %
|
||
|
||
Double Excitation Contribution (+/-): 33.7905 % / 54.4909 %
|
||
|
||
||T1||/||T2|| : 0.3643
|
||
|
||
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 | 31 | | 0.334622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.589143 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.226600 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.570858 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.345025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.068465
|
||
|
||
|
||
Printed all double excitations greater than 0.187916
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204872 5.574864
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204752 5.571582
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.204752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204757 5.571724
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.907073550071104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6591 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6782 % / 95.6627 %
|
||
|
||
||T1||/||T2|| : 0.1299
|
||
|
||
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 | 8 | | 0.102029 |
|
||
| 3 1 | 2 2 | 9 | | -0.035376 |
|
||
| 7 5 | 1 1 | 31 | | -0.062610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.644189 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | 0.219714 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.657039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
Printed all single excitations greater than 0.025761
|
||
|
||
|
||
Printed all double excitations greater than 0.198334
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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= 0.354166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2298641384 6.2549213851
|
||
2 0.2796324588 7.6091862730
|
||
3 0.2945972447 8.0163988124
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.881966520405967
|
||
@@ 4 2 -108.832198200005919
|
||
@@ 4 3 -108.817233414081869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0181 %
|
||
|
||
Double Excitation Contribution : 99.9819 %
|
||
|
||
||T1||/||T2|| : 0.0135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009518 |
|
||
| 3 2 | 5 1 | 11 | | 0.009518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493482 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493482 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493482 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.002692
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7997 %
|
||
|
||
Double Excitation Contribution : 99.2003 %
|
||
|
||
||T1||/||T2|| : 0.0898
|
||
|
||
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 | 14 | | 0.058351 |
|
||
| 2 3 | 2 1 | 15 | | -0.020639 |
|
||
| 3 2 | 1 1 | 7 | | 0.058351 |
|
||
| 3 2 | 2 1 | 8 | | -0.020639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.296500 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.609686 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.609686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9160
|
||
|
||
Printed all single excitations greater than 0.017886
|
||
|
||
Printed all double excitations greater than 0.199199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4710 %
|
||
|
||
Double Excitation Contribution : 99.5290 %
|
||
|
||
||T1||/||T2|| : 0.0688
|
||
|
||
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 | 14 | | 0.045582 |
|
||
| 2 3 | 2 1 | 15 | | -0.014897 |
|
||
| 3 2 | 1 1 | 7 | | 0.045582 |
|
||
| 3 2 | 2 1 | 8 | | -0.014897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.644885 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.238007 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.644885 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.238007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.013725
|
||
|
||
Printed all double excitations greater than 0.199528
|
||
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= 0.294597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.231852 6.309004
|
||
2 0.282172 7.678281
|
||
3 0.296802 8.076393
|
||
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= 0.296802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.231779 6.307037
|
||
2 0.282082 7.675848
|
||
3 0.296722 8.074204
|
||
|
||
Converged root to diff. 0.000080 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.815109127330629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0181 %
|
||
|
||
Double Excitation Contribution : 99.9819 %
|
||
|
||
||T1||/||T2|| : 0.0135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009525 |
|
||
| 3 2 | 5 1 | 11 | | 0.009525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493480 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493480 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493480 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.002694
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8493 %
|
||
|
||
Double Excitation Contribution : 99.1507 %
|
||
|
||
||T1||/||T2|| : 0.0926
|
||
|
||
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 | 14 | | 0.060261 |
|
||
| 2 3 | 2 1 | 15 | | -0.021093 |
|
||
| 3 2 | 1 1 | 7 | | 0.060261 |
|
||
| 3 2 | 2 1 | 8 | | -0.021093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.293697 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.201540 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.606680 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.201540 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.606680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.018432
|
||
|
||
Printed all double excitations greater than 0.199149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4621 %
|
||
|
||
Double Excitation Contribution : 99.5379 %
|
||
|
||
||T1||/||T2|| : 0.0681
|
||
|
||
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 | 14 | | 0.045187 |
|
||
| 2 3 | 2 1 | 15 | | -0.014661 |
|
||
| 3 2 | 1 1 | 7 | | 0.045187 |
|
||
| 3 2 | 2 1 | 8 | | -0.014661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.641866 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.247713 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.641866 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.247713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.013596
|
||
|
||
Printed all double excitations greater than 0.199537
|
||
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= 0.282082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.232257 6.320048
|
||
2 0.282683 7.692183
|
||
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= 0.282683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.232238 6.319518
|
||
2 0.282658 7.691524
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.829172330128287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0181 %
|
||
|
||
Double Excitation Contribution : 99.9819 %
|
||
|
||
||T1||/||T2|| : 0.0135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009524 |
|
||
| 3 2 | 5 1 | 11 | | 0.009524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493479 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493479 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493479 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.002694
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8620 %
|
||
|
||
Double Excitation Contribution : 99.1380 %
|
||
|
||
||T1||/||T2|| : 0.0932
|
||
|
||
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 | 14 | | 0.060738 |
|
||
| 2 3 | 2 1 | 15 | | -0.021209 |
|
||
| 3 2 | 1 1 | 7 | | 0.060738 |
|
||
| 3 2 | 2 1 | 8 | | -0.021209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.293092 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.204092 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.605849 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.204092 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.605849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.018569
|
||
|
||
Printed all double excitations greater than 0.199136
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.232238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.233836 6.362995
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.233836
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.233786 6.361636
|
||
|
||
Converged root to diff. 0.000050 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.878044813482688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0182 %
|
||
|
||
Double Excitation Contribution : 99.9818 %
|
||
|
||
||T1||/||T2|| : 0.0135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | -0.009531 |
|
||
| 3 2 | 5 1 | 11 | | 0.009531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493478 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493478 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493478 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.002696
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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= 0.368074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1555358124 4.2323447500
|
||
2 0.2082346649 5.6663534716
|
||
3 0.3129847222 8.5167475268
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.956294846355391
|
||
@@ 4 2 -108.903595993900183
|
||
@@ 4 3 -108.798845936599506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0607 % / 99.7518 %
|
||
|
||
||T1||/||T2|| : 0.0433
|
||
|
||
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 | 14 | | 0.028194 |
|
||
| 2 3 | 5 1 | 18 | | 0.009220 |
|
||
| 3 2 | 1 1 | 7 | | 0.028194 |
|
||
| 3 2 | 5 1 | 11 | | 0.009220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.481219 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489656 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.481219 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.008661
|
||
|
||
|
||
Printed all double excitations greater than 0.199812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2023 % / 99.2792 %
|
||
|
||
||T1||/||T2|| : 0.0722
|
||
|
||
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 | 14 | | -0.049487 |
|
||
| 3 2 | 1 1 | 7 | | 0.049487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.459941 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.504895 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.459941 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.504895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.014401
|
||
|
||
|
||
Printed all double excitations greater than 0.199481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9446 %
|
||
|
||
Double Excitation Contribution (+/-): 11.4644 % / 86.5910 %
|
||
|
||
||T1||/||T2|| : 0.1408
|
||
|
||
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 | 14 | | 0.090805 |
|
||
| 2 3 | 2 1 | 15 | | -0.035022 |
|
||
| 3 2 | 1 1 | 7 | | -0.090805 |
|
||
| 3 2 | 2 1 | 8 | | 0.035022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.377756 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.425682 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.226617 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.350479 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.425682 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.226617 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.350479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9340
|
||
|
||
|
||
Printed all single excitations greater than 0.027890
|
||
|
||
|
||
Printed all double excitations greater than 0.198046
|
||
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= 0.312985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157562 4.287493
|
||
2 0.210597 5.730636
|
||
3 0.315351 8.581140
|
||
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= 0.315351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157477 4.285160
|
||
2 0.210499 5.727965
|
||
3 0.315252 8.578450
|
||
|
||
Converged root to diff. 0.000099 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.796578419458442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0606 % / 99.7525 %
|
||
|
||
||T1||/||T2|| : 0.0433
|
||
|
||
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 | 14 | | 0.028129 |
|
||
| 2 3 | 5 1 | 18 | | 0.009228 |
|
||
| 3 2 | 1 1 | 7 | | 0.028129 |
|
||
| 3 2 | 5 1 | 11 | | 0.009228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.481291 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489600 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.481291 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.008646
|
||
|
||
|
||
Printed all double excitations greater than 0.199813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1981 % / 99.2834 %
|
||
|
||
||T1||/||T2|| : 0.0722
|
||
|
||
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 | 14 | | -0.049479 |
|
||
| 3 2 | 1 1 | 7 | | 0.049479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.460994 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.504156 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.460994 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.504156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.014401
|
||
|
||
|
||
Printed all double excitations greater than 0.199481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0332 %
|
||
|
||
Double Excitation Contribution (+/-): 11.4599 % / 86.5069 %
|
||
|
||
||T1||/||T2|| : 0.1441
|
||
|
||
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 | 14 | | 0.093038 |
|
||
| 2 3 | 2 1 | 15 | | -0.035430 |
|
||
| 3 2 | 1 1 | 7 | | -0.093038 |
|
||
| 3 2 | 2 1 | 8 | | 0.035430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.373505 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.425039 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.226517 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.352801 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.425039 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.226517 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.352801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9339
|
||
|
||
|
||
Printed all single excitations greater than 0.028518
|
||
|
||
|
||
Printed all double excitations greater than 0.197956
|
||
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= 0.210499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161100 4.383752
|
||
2 0.214693 5.842089
|
||
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= 0.214693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160960 4.379937
|
||
2 0.214533 5.837739
|
||
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= 0.214533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160965 4.380082
|
||
2 0.214539 5.837905
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.897291585378710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0603 % / 99.7538 %
|
||
|
||
||T1||/||T2|| : 0.0432
|
||
|
||
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 | 14 | | 0.028038 |
|
||
| 2 3 | 5 1 | 18 | | 0.009241 |
|
||
| 3 2 | 1 1 | 7 | | 0.028038 |
|
||
| 3 2 | 5 1 | 11 | | 0.009241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.481609 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489322 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.481609 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.008624
|
||
|
||
|
||
Printed all double excitations greater than 0.199814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1909 % / 99.2901 %
|
||
|
||
||T1||/||T2|| : 0.0722
|
||
|
||
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 | 14 | | -0.049490 |
|
||
| 3 2 | 1 1 | 7 | | 0.049490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.462889 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.502809 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.462889 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.502809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.014408
|
||
|
||
|
||
Printed all double excitations greater than 0.199480
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162712 4.427630
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162656 4.426100
|
||
|
||
Converged root to diff. 0.000056 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.949174479842142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0603 % / 99.7542 %
|
||
|
||
||T1||/||T2|| : 0.0431
|
||
|
||
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 | 14 | | 0.027997 |
|
||
| 2 3 | 5 1 | 18 | | 0.009247 |
|
||
| 3 2 | 1 1 | 7 | | 0.027997 |
|
||
| 3 2 | 5 1 | 11 | | 0.009247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.481680 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489259 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.481680 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.008614
|
||
|
||
|
||
Printed all double excitations greater than 0.199814
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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= 0.557679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0087218740 0.2373342651
|
||
2 0.0895343282 2.4363530045
|
||
3 0.3493248591 9.5056129554
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.103108784745487
|
||
@@ 5 2 -109.022296330576197
|
||
@@ 5 3 -108.762505799659138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.2373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6082 %
|
||
|
||
Double Excitation Contribution : 3.3918 %
|
||
|
||
||T1||/||T2|| : 5.3369
|
||
|
||
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 | 29 | | -0.678732 |
|
||
| 7 3 | 1 1 | 37 | | -0.678732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.043738 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | 0.043738 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.059523 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.059523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
Printed all double excitations greater than 0.036834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6980 %
|
||
|
||
Double Excitation Contribution : 3.3020 %
|
||
|
||
||T1||/||T2|| : 5.4115
|
||
|
||
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 | 29 | | -0.694347 |
|
||
| 7 3 | 1 1 | 37 | | 0.694347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074517 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.196670
|
||
|
||
Printed all double excitations greater than 0.036343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8906 %
|
||
|
||
Double Excitation Contribution : 7.1094 %
|
||
|
||
||T1||/||T2|| : 3.6147
|
||
|
||
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 | 15 | | 0.932240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 5 1 1 1 | 41 1 | 41 | 0.057459 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.111720 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054439 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.061610 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.061610 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054439 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.068275 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.068275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.192760
|
||
|
||
Printed all double excitations greater than 0.053327
|
||
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= 0.349325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102057 2.777107
|
||
2 0.117342 3.193050
|
||
3 0.378103 10.288716
|
||
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= 0.378103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092618 2.520258
|
||
2 0.114231 3.108376
|
||
3 0.374422 10.188536
|
||
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= 0.374422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093873 2.554402
|
||
2 0.114640 3.119506
|
||
3 0.374898 10.201486
|
||
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= 0.374898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093724 2.550365
|
||
2 0.114589 3.118120
|
||
3 0.374843 10.199994
|
||
|
||
Converged root to diff. 0.000055 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.736987747596359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7228 %
|
||
|
||
Double Excitation Contribution : 3.2772 %
|
||
|
||
||T1||/||T2|| : 5.4326
|
||
|
||
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 | 15 | | 0.287492 |
|
||
| 6 2 | 1 1 | 29 | | -0.657411 |
|
||
| 7 3 | 1 1 | 37 | | -0.657411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061811 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.196695
|
||
|
||
Printed all double excitations greater than 0.036206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5029 %
|
||
|
||
Double Excitation Contribution : 3.4971 %
|
||
|
||
||T1||/||T2|| : 5.2531
|
||
|
||
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 | 29 | | -0.693348 |
|
||
| 7 3 | 1 1 | 37 | | 0.693348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074367 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196472
|
||
|
||
Printed all double excitations greater than 0.037401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5565 %
|
||
|
||
Double Excitation Contribution : 7.4435 %
|
||
|
||
||T1||/||T2|| : 3.5263
|
||
|
||
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 | 15 | | 0.906936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.116717 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.058919 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.060293 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.060293 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.058919 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.074329 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.074329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9281
|
||
|
||
Printed all single excitations greater than 0.192413
|
||
|
||
Printed all double excitations greater than 0.054566
|
||
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= 0.114589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137309 3.736359
|
||
2 0.156033 4.245887
|
||
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= 0.156033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134347 3.655770
|
||
2 0.148760 4.047975
|
||
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= 0.148760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134882 3.670321
|
||
2 0.150090 4.084158
|
||
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= 0.150090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134786 3.667701
|
||
2 0.149849 4.077598
|
||
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= 0.149849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134803 3.668164
|
||
2 0.149887 4.078637
|
||
|
||
Converged root to diff. -0.000038 for root 2 in 6 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.961943485754531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2843 %
|
||
|
||
Double Excitation Contribution : 3.7157 %
|
||
|
||
||T1||/||T2|| : 5.0905
|
||
|
||
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 | 29 | | -0.692260 |
|
||
| 7 3 | 1 1 | 37 | | 0.692260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.039612 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.039612 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.073903 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.073903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196249
|
||
|
||
Printed all double excitations greater than 0.038552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5541 %
|
||
|
||
Double Excitation Contribution : 3.4459 %
|
||
|
||
||T1||/||T2|| : 5.2934
|
||
|
||
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 | 15 | | 0.405881 |
|
||
| 6 2 | 1 1 | 29 | | -0.624746 |
|
||
| 7 3 | 1 1 | 37 | | -0.624746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.041039 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.037953 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.037953 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061560 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196524
|
||
|
||
Printed all double excitations greater than 0.037126
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.134803
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135889 3.697736
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135814 3.695698
|
||
|
||
Converged root to diff. 0.000075 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.976016234360515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2710 %
|
||
|
||
Double Excitation Contribution : 3.7290 %
|
||
|
||
||T1||/||T2|| : 5.0810
|
||
|
||
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 | 29 | | -0.692195 |
|
||
| 7 3 | 1 1 | 37 | | 0.692195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.040226 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.040226 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.073869 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.073869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196236
|
||
|
||
Printed all double excitations greater than 0.038621
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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= 0.230222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0175467328 0.4774708891
|
||
2 0.0704527608 1.9171171439
|
||
3 0.2177273842 5.9246635052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.094283925925879
|
||
@@ 5 2 -109.041377897928442
|
||
@@ 5 3 -108.894103274545486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.4775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1431 % / 0.4869 %
|
||
|
||
||T1||/||T2|| : 12.5583
|
||
|
||
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 | 29 | | 0.693622 |
|
||
| 7 3 | 1 1 | 37 | | 0.693622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004576 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004850 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004576 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004850 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009322 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006123 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005538 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009322 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006123 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005538 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009678 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006126 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004028 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003938 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003244 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006210 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005252 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004504 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003618 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010909 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004028 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005252 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004504 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003618 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003664 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004498 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003615 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009678 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003731 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009360 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004308 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010909 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003938 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006210 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006126 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003244 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004371 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004371 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008907 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003425 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003768 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003986 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003986 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006074 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012730 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007183 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004331 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012730 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004331 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003738 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003767 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003608 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003825 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003275 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007324 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005118 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006368 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004852 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004540 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013143 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014154 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003501 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013143 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008309 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004540 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004933 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008907 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012730 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003825 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003275 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003986 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006074 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004331 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003425 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003768 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012730 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007183 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004331 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003767 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003608 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003738 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003986 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013143 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007324 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006368 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005118 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008309 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004540 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014154 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013143 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004852 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004540 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003501 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004933 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003731 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009360 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004308 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003664 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004498 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.003175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0963 % / 0.5017 %
|
||
|
||
||T1||/||T2|| : 12.8927
|
||
|
||
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 | 29 | | 0.701312 |
|
||
| 7 3 | 1 1 | 37 | | -0.701312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004205 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003096 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004205 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003096 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008391 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005190 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005933 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008391 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005190 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005933 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007799 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.006151 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005805 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003937 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012782 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005100 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003980 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003126 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004799 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005221 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004264 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005306 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003256 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008957 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005186 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004197 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003937 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004264 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005306 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003256 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004799 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005186 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004197 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006124 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007799 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006151 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012782 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005100 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008957 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003980 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005221 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005805 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003126 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003891 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003891 |
|
||
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003122 |
|
||
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003122 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007757 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003423 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003530 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004736 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012506 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007059 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004313 |
|
||
| 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003128 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004011 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003804 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003686 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003670 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003763 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003383 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003293 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005364 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004093 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004786 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004508 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012818 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004161 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006890 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013048 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003263 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003477 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004182 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003963 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004730 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007757 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003670 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004736 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003423 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003530 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012506 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007059 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004313 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003686 |
|
||
| 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003128 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004011 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003804 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003477 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004182 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003963 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003763 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005364 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003383 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003293 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004093 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004161 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004508 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006890 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013048 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012818 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004786 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003263 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004730 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006009 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006501 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008446 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004875 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005866 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007217 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003636 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006009 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006501 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006124 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008446 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003636 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004875 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005866 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199401
|
||
|
||
|
||
Printed all double excitations greater than 0.003093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1333 % / 0.8136 %
|
||
|
||
||T1||/||T2|| : 10.2276
|
||
|
||
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 | 15 | | 0.966670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.026107 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.026107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019462
|
||
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= 0.217727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.017597 0.478851
|
||
2 0.071114 1.935114
|
||
3 0.218050 5.933432
|
||
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= 0.218050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.017597 0.478828
|
||
2 0.071098 1.934669
|
||
3 0.218042 5.933213
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.893789096768586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.4788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1430 % / 0.4868 %
|
||
|
||
||T1||/||T2|| : 12.5614
|
||
|
||
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 | 29 | | 0.693569 |
|
||
| 7 3 | 1 1 | 37 | | 0.693569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004580 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004852 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004580 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004852 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009336 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006134 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005537 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009336 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006134 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005537 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009668 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006108 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004028 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003935 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003244 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006213 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005250 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004499 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003618 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010901 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004028 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005250 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004499 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003618 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003662 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004493 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003613 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009668 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003727 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009347 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004304 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010901 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003935 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006213 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006108 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003244 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004373 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004373 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008908 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003421 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003765 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003989 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003989 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006077 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012726 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007183 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004330 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012726 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004330 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003737 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003766 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003607 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003824 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003273 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007317 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005117 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006364 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004851 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004539 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013140 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014156 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003501 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013140 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008306 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004539 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004933 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008908 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012726 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003824 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003273 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003989 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006077 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004330 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003421 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003765 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012726 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007183 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004330 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003766 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003607 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003737 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003989 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013140 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007317 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006364 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005117 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008306 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004539 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014156 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013140 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004851 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004539 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003501 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004933 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003727 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009347 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004304 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003662 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004493 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.003174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0961 % / 0.5023 %
|
||
|
||
||T1||/||T2|| : 12.8880
|
||
|
||
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 | 29 | | 0.701296 |
|
||
| 7 3 | 1 1 | 37 | | -0.701296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004211 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003094 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004211 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003094 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008419 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005202 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005938 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008419 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005202 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005938 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007929 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.006211 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005768 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003937 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012783 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005099 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003979 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003126 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004798 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005222 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004262 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005305 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003256 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008945 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005183 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004195 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003937 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004262 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005305 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003256 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004798 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005183 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004195 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006095 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007929 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006211 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012783 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005099 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008945 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003979 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005222 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005768 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003126 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003894 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003894 |
|
||
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003122 |
|
||
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003122 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007759 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003423 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003531 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004737 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012506 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007060 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004314 |
|
||
| 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003125 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004012 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003805 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003683 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003673 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003776 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003383 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003294 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005372 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004093 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004788 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004508 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012818 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004165 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006848 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013042 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003262 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003477 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004183 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003962 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004731 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007759 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003673 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004737 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003423 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003531 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012506 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007060 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004314 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003683 |
|
||
| 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003125 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004012 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003805 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003477 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004183 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003962 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003776 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005372 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003383 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003294 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004093 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004165 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004508 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006848 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013042 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012818 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004788 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003262 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004731 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006010 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006502 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008443 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004874 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005867 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007218 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003633 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006010 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006502 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006095 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008443 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003633 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004874 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005867 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199401
|
||
|
||
|
||
Printed all double excitations greater than 0.003094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1333 % / 0.8138 %
|
||
|
||
||T1||/||T2|| : 10.2269
|
||
|
||
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 | 15 | | 0.966612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.026125 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.026125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019464
|
||
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= 0.071098
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.018144 0.493713
|
||
2 0.077901 2.119781
|
||
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= 0.077901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.018112 0.492848
|
||
2 0.077626 2.112321
|
||
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= 0.077626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.018113 0.492868
|
||
2 0.077637 2.112623
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.034193194503857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.4929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3739 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1416 % / 0.4845 %
|
||
|
||
||T1||/||T2|| : 12.5983
|
||
|
||
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 | 29 | | 0.692990 |
|
||
| 7 3 | 1 1 | 37 | | 0.692990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004631 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004875 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004631 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004875 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009469 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006203 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005534 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009469 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006203 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005534 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009620 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005850 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004021 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003916 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003245 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006239 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005230 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004442 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003623 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010856 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004021 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005230 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004442 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003623 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003649 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004462 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003604 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009620 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003688 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009231 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004272 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010856 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003916 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006239 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005850 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003245 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004405 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004405 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008925 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003392 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003741 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004008 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004008 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006114 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012687 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007162 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004323 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012687 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004323 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003720 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003745 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003575 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003806 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003234 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007241 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005103 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006323 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004843 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004533 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013103 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014023 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003474 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013103 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008279 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004533 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004928 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008925 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012687 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003806 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003234 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004008 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006114 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004323 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003392 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003741 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012687 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007162 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004323 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003745 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003575 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003720 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004008 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013103 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007241 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006323 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005103 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008279 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004533 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014023 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013103 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004843 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004533 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003474 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004928 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003688 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009231 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004272 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003649 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004462 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199373
|
||
|
||
|
||
Printed all double excitations greater than 0.003165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0940 % / 0.5091 %
|
||
|
||
||T1||/||T2|| : 12.8373
|
||
|
||
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 | 29 | | 0.701126 |
|
||
| 7 3 | 1 1 | 37 | | -0.701126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004280 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004280 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008686 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005320 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005989 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008686 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005320 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005989 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009200 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.006790 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005333 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003933 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012807 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005083 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003972 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003132 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004785 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005232 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004243 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005290 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003254 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008843 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005172 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004180 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003933 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004243 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005290 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003254 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004785 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005172 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004180 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005788 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009200 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006790 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012807 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005083 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008843 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003972 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005232 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005333 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003132 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003923 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003923 |
|
||
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003123 |
|
||
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003123 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007775 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003428 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003530 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004742 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012499 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007065 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004316 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004020 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003805 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003652 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003701 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003881 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003385 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003297 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005443 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004094 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004796 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004510 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012806 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004209 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006378 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013062 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003267 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003483 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004186 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003950 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004741 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007775 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003701 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004742 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003428 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003530 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012499 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007065 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004316 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003652 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004020 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003805 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003483 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004186 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003950 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003881 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005443 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003385 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003297 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004094 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004209 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004510 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006378 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013062 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012806 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004796 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003267 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004741 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006015 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006506 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008416 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004863 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005868 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007218 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003609 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006015 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006506 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005788 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008416 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003609 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004863 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005868 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.003106
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.018113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.018321 0.498529
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.018321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.018320 0.498514
|
||
|
||
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 -109.093510609921864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.4985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1410 % / 0.4836 %
|
||
|
||
||T1||/||T2|| : 12.6134
|
||
|
||
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 | 29 | | 0.692787 |
|
||
| 7 3 | 1 1 | 37 | | 0.692787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004649 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004879 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004649 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004879 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009516 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006226 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005535 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009516 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006226 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005535 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009599 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005754 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004018 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003909 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003245 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006246 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005221 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004424 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003624 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010836 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004018 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005221 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004424 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003624 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003644 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004450 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003599 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009599 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003675 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009186 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004260 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010836 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003909 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006246 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005754 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003245 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004416 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004416 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008929 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003381 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003731 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004014 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004014 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006124 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012672 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007154 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004320 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012672 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004320 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003714 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003737 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003563 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003800 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003220 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007211 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005094 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006308 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004840 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004531 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013089 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013969 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003464 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013089 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008269 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004531 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004926 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008929 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012672 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003800 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003220 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004014 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006124 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004320 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003381 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003731 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012672 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007154 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004320 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003737 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003563 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003714 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004014 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013089 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007211 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006308 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005094 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008269 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004531 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013969 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013089 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004840 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004531 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003464 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004926 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003675 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009186 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004260 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003644 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004450 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199374
|
||
|
||
|
||
Printed all double excitations greater than 0.003161
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.538405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1233660192 3.3569601470
|
||
2 0.2342347853 6.3738527378
|
||
3 0.4719939479 12.8436086615
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.988464639565450
|
||
@@ 6 2 -108.877595873484708
|
||
@@ 6 3 -108.639836710855960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1133 %
|
||
|
||
Double Excitation Contribution : 3.8867 %
|
||
|
||
||T1||/||T2|| : 4.9728
|
||
|
||
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 | 9 | | 0.976472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.064734 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.073058 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.041803 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.040934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196075
|
||
|
||
Printed all double excitations greater than 0.039430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3260 %
|
||
|
||
Double Excitation Contribution : 3.6740 %
|
||
|
||
||T1||/||T2|| : 5.1204
|
||
|
||
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 | 17 | | 0.972910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055450 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.056780 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.046619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196292
|
||
|
||
Printed all double excitations greater than 0.038335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1459 %
|
||
|
||
Double Excitation Contribution : 64.8541 %
|
||
|
||
||T1||/||T2|| : 0.7362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.574509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.602463 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.250040 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.167180 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.374387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.118568
|
||
|
||
Printed all double excitations greater than 0.161064
|
||
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= 0.471994
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129701 3.529348
|
||
2 0.240082 6.532958
|
||
3 0.476138 12.956378
|
||
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= 0.476138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129337 3.519442
|
||
2 0.239740 6.523669
|
||
3 0.475895 12.949756
|
||
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= 0.475895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129357 3.519994
|
||
2 0.239759 6.524188
|
||
3 0.475912 12.950230
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.635918456586680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9688 %
|
||
|
||
Double Excitation Contribution : 4.0312 %
|
||
|
||
||T1||/||T2|| : 4.8792
|
||
|
||
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 | 9 | | 0.975658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.065624 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.077387 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.041377 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.042231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.195927
|
||
|
||
Printed all double excitations greater than 0.040156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2973 %
|
||
|
||
Double Excitation Contribution : 3.7027 %
|
||
|
||
||T1||/||T2|| : 5.0998
|
||
|
||
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 | 17 | | 0.972584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055144 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.056981 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.046228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.196262
|
||
|
||
Printed all double excitations greater than 0.038485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.0639 %
|
||
|
||
Double Excitation Contribution : 63.9361 %
|
||
|
||
||T1||/||T2|| : 0.7510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | -0.581655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.597591 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.245457 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.165601 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.374110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.120106
|
||
|
||
Printed all double excitations greater than 0.159920
|
||
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= 0.239759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145493 3.959062
|
||
2 0.255415 6.950198
|
||
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= 0.255415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144646 3.936008
|
||
2 0.254568 6.927158
|
||
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= 0.254568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144690 3.937210
|
||
2 0.254613 6.928363
|
||
|
||
Converged root to diff. -0.000044 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.857218003527819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5824 %
|
||
|
||
Double Excitation Contribution : 4.4176 %
|
||
|
||
||T1||/||T2|| : 4.6515
|
||
|
||
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 | 9 | | 0.973403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.067657 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.087900 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.045109 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.045596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195533
|
||
|
||
Printed all double excitations greater than 0.042036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2181 %
|
||
|
||
Double Excitation Contribution : 3.7819 %
|
||
|
||
||T1||/||T2|| : 5.0440
|
||
|
||
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 | 17 | | 0.971614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.054171 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.057175 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.045054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196182
|
||
|
||
Printed all double excitations greater than 0.038894
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150156 4.085940
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.150156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149906 4.079154
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.149906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149917 4.079451
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.961913600824374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4498 %
|
||
|
||
Double Excitation Contribution : 4.5502 %
|
||
|
||
||T1||/||T2|| : 4.5801
|
||
|
||
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 | 9 | | 0.972589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068238 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.091227 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.047188 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.046720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195397
|
||
|
||
Printed all double excitations greater than 0.042663
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.554897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0886361890 2.4119133937
|
||
2 0.1991541465 5.4192599966
|
||
3 0.4900781607 13.3357051236
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.023194469774566
|
||
@@ 6 2 -108.912676512299797
|
||
@@ 6 3 -108.621752498073803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1802 % / 0.7927 %
|
||
|
||
||T1||/||T2|| : 10.0887
|
||
|
||
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 | 9 | | 0.984848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026530 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.026279 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.021756 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199025
|
||
|
||
|
||
Printed all double excitations greater than 0.019728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 0.7930 %
|
||
|
||
||T1||/||T2|| : 10.4385
|
||
|
||
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 | 17 | | 0.979091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028497 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.019622 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.026881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199089
|
||
|
||
|
||
Printed all double excitations greater than 0.019073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.0917 %
|
||
|
||
Double Excitation Contribution (+/-): 8.2449 % / 72.6634 %
|
||
|
||
||T1||/||T2|| : 0.4858
|
||
|
||
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 | 34 | | 0.140172 |
|
||
| 6 1 | 1 1 | 1 | | -0.398265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.615239 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.235101 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.518084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
|
||
Printed all single excitations greater than 0.087388
|
||
|
||
|
||
Printed all double excitations greater than 0.179898
|
||
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= 0.490078
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093867 2.554246
|
||
2 0.203889 5.548089
|
||
3 0.495270 13.476985
|
||
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= 0.495270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093485 2.543845
|
||
2 0.203538 5.538559
|
||
3 0.494880 13.466367
|
||
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= 0.494880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093513 2.544617
|
||
2 0.203564 5.539258
|
||
3 0.494913 13.467256
|
||
|
||
Converged root to diff. -0.000033 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.616918081830903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1766 % / 0.8086 %
|
||
|
||
||T1||/||T2|| : 10.0255
|
||
|
||
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 | 9 | | 0.984580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026159 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.027400 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.022483 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199012
|
||
|
||
|
||
Printed all double excitations greater than 0.019851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0894 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1152 % / 0.7954 %
|
||
|
||
||T1||/||T2|| : 10.4314
|
||
|
||
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 | 17 | | 0.978894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028327 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.019794 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.026732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199087
|
||
|
||
|
||
Printed all double excitations greater than 0.019085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.2497 %
|
||
|
||
Double Excitation Contribution (+/-): 7.6269 % / 70.1234 %
|
||
|
||
||T1||/||T2|| : 0.5349
|
||
|
||
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 | 34 | | 0.140949 |
|
||
| 6 1 | 1 1 | 1 | | -0.436880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.596210 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.225814 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.519768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
|
||
Printed all single excitations greater than 0.094339
|
||
|
||
|
||
Printed all double excitations greater than 0.176352
|
||
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= 0.203564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109511 2.979949
|
||
2 0.218808 5.954080
|
||
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= 0.218808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108880 2.962762
|
||
2 0.218188 5.937206
|
||
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= 0.218188
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108905 2.963455
|
||
2 0.218213 5.937874
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.893617780409812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.8601 %
|
||
|
||
||T1||/||T2|| : 9.8261
|
||
|
||
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 | 9 | | 0.983633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024880 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.030625 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.020249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1115 % / 0.8024 %
|
||
|
||
||T1||/||T2|| : 10.4125
|
||
|
||
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 | 17 | | 0.978146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027628 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.020195 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.026123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.199084
|
||
|
||
|
||
Printed all double excitations greater than 0.019120
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.108905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113067 3.076703
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.113067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112924 3.072806
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.112924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112928 3.072941
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.998902160348607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1619 % / 0.8731 %
|
||
|
||
||T1||/||T2|| : 9.7785
|
||
|
||
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 | 9 | | 0.983351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024506 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.031353 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198962
|
||
|
||
|
||
Printed all double excitations greater than 0.020347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.538405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1233660192 3.3569601470
|
||
2 0.2342347853 6.3738527378
|
||
3 0.4719939479 12.8436086615
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.988464639565450
|
||
@@ 7 2 -108.877595873484694
|
||
@@ 7 3 -108.639836710855946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1133 %
|
||
|
||
Double Excitation Contribution : 3.8867 %
|
||
|
||
||T1||/||T2|| : 4.9728
|
||
|
||
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 | 9 | | 0.976472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.064734 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.073058 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.041803 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.040934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196075
|
||
|
||
Printed all double excitations greater than 0.039430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3260 %
|
||
|
||
Double Excitation Contribution : 3.6740 %
|
||
|
||
||T1||/||T2|| : 5.1204
|
||
|
||
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 | 20 | | 0.972910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055450 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.056780 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.046619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196292
|
||
|
||
Printed all double excitations greater than 0.038335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1459 %
|
||
|
||
Double Excitation Contribution : 64.8541 %
|
||
|
||
||T1||/||T2|| : 0.7362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.574509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.250040 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.602463 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.167180 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.374387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.118568
|
||
|
||
Printed all double excitations greater than 0.161064
|
||
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= 0.471994
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129701 3.529348
|
||
2 0.240082 6.532958
|
||
3 0.476138 12.956378
|
||
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= 0.476138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129337 3.519442
|
||
2 0.239740 6.523669
|
||
3 0.475895 12.949756
|
||
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= 0.475895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129357 3.519994
|
||
2 0.239759 6.524188
|
||
3 0.475912 12.950230
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.635918456586666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9688 %
|
||
|
||
Double Excitation Contribution : 4.0312 %
|
||
|
||
||T1||/||T2|| : 4.8792
|
||
|
||
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 | 9 | | 0.975658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.065624 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.077387 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.041377 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.042231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.195927
|
||
|
||
Printed all double excitations greater than 0.040156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2973 %
|
||
|
||
Double Excitation Contribution : 3.7027 %
|
||
|
||
||T1||/||T2|| : 5.0998
|
||
|
||
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 | 20 | | 0.972584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055144 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.056981 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.046228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.196262
|
||
|
||
Printed all double excitations greater than 0.038485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.0639 %
|
||
|
||
Double Excitation Contribution : 63.9361 %
|
||
|
||
||T1||/||T2|| : 0.7510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | -0.581655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.245457 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.597591 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.165601 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.374110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.120106
|
||
|
||
Printed all double excitations greater than 0.159920
|
||
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= 0.239759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145493 3.959062
|
||
2 0.255415 6.950198
|
||
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= 0.255415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144646 3.936008
|
||
2 0.254568 6.927158
|
||
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= 0.254568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144690 3.937210
|
||
2 0.254613 6.928363
|
||
|
||
Converged root to diff. -0.000044 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.857218003527819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5824 %
|
||
|
||
Double Excitation Contribution : 4.4176 %
|
||
|
||
||T1||/||T2|| : 4.6515
|
||
|
||
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 | 9 | | 0.973403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.067657 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.045109 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.087900 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.045596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195533
|
||
|
||
Printed all double excitations greater than 0.042036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2181 %
|
||
|
||
Double Excitation Contribution : 3.7819 %
|
||
|
||
||T1||/||T2|| : 5.0440
|
||
|
||
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 | 20 | | 0.971614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.054171 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.057175 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.045054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196182
|
||
|
||
Printed all double excitations greater than 0.038894
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.150156 4.085940
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.150156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149906 4.079154
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.149906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149917 4.079451
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.961913600824360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4498 %
|
||
|
||
Double Excitation Contribution : 4.5502 %
|
||
|
||
||T1||/||T2|| : 4.5801
|
||
|
||
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 | 9 | | 0.972589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068238 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.047188 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.091227 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.046720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195397
|
||
|
||
Printed all double excitations greater than 0.042663
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.554897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0886361890 2.4119133937
|
||
2 0.1991541465 5.4192599966
|
||
3 0.4900781607 13.3357051236
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.023194469774566
|
||
@@ 7 2 -108.912676512299797
|
||
@@ 7 3 -108.621752498073803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1802 % / 0.7927 %
|
||
|
||
||T1||/||T2|| : 10.0887
|
||
|
||
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 | 9 | | 0.984848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026530 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.026279 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.021756 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199025
|
||
|
||
|
||
Printed all double excitations greater than 0.019728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 0.7930 %
|
||
|
||
||T1||/||T2|| : 10.4385
|
||
|
||
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 | 20 | | 0.979091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028497 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.019622 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.026881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199089
|
||
|
||
|
||
Printed all double excitations greater than 0.019073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.0917 %
|
||
|
||
Double Excitation Contribution (+/-): 8.2449 % / 72.6634 %
|
||
|
||
||T1||/||T2|| : 0.4858
|
||
|
||
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 | 34 | | 0.140172 |
|
||
| 7 1 | 1 1 | 1 | | -0.398265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.235101 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.615239 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.518084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
|
||
Printed all single excitations greater than 0.087388
|
||
|
||
|
||
Printed all double excitations greater than 0.179898
|
||
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= 0.490078
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093867 2.554246
|
||
2 0.203889 5.548089
|
||
3 0.495270 13.476985
|
||
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= 0.495270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093485 2.543845
|
||
2 0.203538 5.538559
|
||
3 0.494880 13.466367
|
||
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= 0.494880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093513 2.544617
|
||
2 0.203564 5.539258
|
||
3 0.494913 13.467256
|
||
|
||
Converged root to diff. -0.000033 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.616918081830903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1766 % / 0.8086 %
|
||
|
||
||T1||/||T2|| : 10.0255
|
||
|
||
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 | 9 | | 0.984580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026159 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.027400 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.022483 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199012
|
||
|
||
|
||
Printed all double excitations greater than 0.019851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0894 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1152 % / 0.7954 %
|
||
|
||
||T1||/||T2|| : 10.4314
|
||
|
||
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 | 20 | | 0.978894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028327 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.019794 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.026732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199087
|
||
|
||
|
||
Printed all double excitations greater than 0.019085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.2497 %
|
||
|
||
Double Excitation Contribution (+/-): 7.6269 % / 70.1234 %
|
||
|
||
||T1||/||T2|| : 0.5349
|
||
|
||
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 | 34 | | 0.140949 |
|
||
| 7 1 | 1 1 | 1 | | -0.436880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.225814 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.596210 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.519768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
|
||
Printed all single excitations greater than 0.094339
|
||
|
||
|
||
Printed all double excitations greater than 0.176352
|
||
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= 0.203564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109511 2.979949
|
||
2 0.218808 5.954080
|
||
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= 0.218808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108880 2.962762
|
||
2 0.218188 5.937206
|
||
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= 0.218188
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108905 2.963455
|
||
2 0.218213 5.937874
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.893617780409812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.8601 %
|
||
|
||
||T1||/||T2|| : 9.8261
|
||
|
||
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 | 9 | | 0.983633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024880 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.030625 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.020249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1115 % / 0.8024 %
|
||
|
||
||T1||/||T2|| : 10.4125
|
||
|
||
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 | 20 | | 0.978146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027628 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.020195 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.026123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.199084
|
||
|
||
|
||
Printed all double excitations greater than 0.019120
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.108905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113067 3.076703
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.113067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112924 3.072806
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.112924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112928 3.072941
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.998902160348592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1619 % / 0.8731 %
|
||
|
||
||T1||/||T2|| : 9.7785
|
||
|
||
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 | 9 | | 0.983351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024506 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.031353 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198962
|
||
|
||
|
||
Printed all double excitations greater than 0.020347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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= 0.791951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 -0.0021536795 -0.0586046003
|
||
2 0.0303874814 0.8268854325
|
||
3 0.7016223288 19.0921147594
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.113984338270654
|
||
@@ 8 2 -109.081443177336809
|
||
@@ 8 3 -108.410208329965386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -0.0586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8650 %
|
||
|
||
Double Excitation Contribution : 2.1350 %
|
||
|
||
||T1||/||T2|| : 6.7705
|
||
|
||
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 | 15 | | -0.698622 |
|
||
| 7 2 | 1 1 | 7 | | 0.698622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.006484 |
|
||
| 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | -0.005887 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.006484 |
|
||
| 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | 0.005887 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.008754 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.008754 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012110 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.006364 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009841 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009841 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013483 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012056 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011633 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011633 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012056 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | -0.006064 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012110 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | 0.006064 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009841 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.006364 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009841 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013483 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006455 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006455 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014406 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023074 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009135 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008194 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023074 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008194 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.007295 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007525 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008039 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006265 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.006265 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006502 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007946 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024292 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007946 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008692 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006502 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024292 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008692 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008743 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014406 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009135 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023074 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008194 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023074 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008194 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008039 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.007295 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007525 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006502 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007946 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006502 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.006265 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008692 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007946 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006265 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024292 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024292 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008692 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008743 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012110 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.020801 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009841 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007527 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016037 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.009897 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021919 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.007717 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009841 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006312 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016460 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006308 |
|
||
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006636 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.025721 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013483 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010025 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.007248 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.007116 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.005893 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009556 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012110 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021919 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.007717 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009841 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007527 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.009897 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.020801 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009841 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.025721 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013483 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010025 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.007248 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009556 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016460 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006308 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016037 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006312 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.007116 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.005893 |
|
||
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
Printed all double excitations greater than 0.005845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7774 %
|
||
|
||
Double Excitation Contribution : 3.2226 %
|
||
|
||
||T1||/||T2|| : 5.4800
|
||
|
||
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 | 15 | | 0.695091 |
|
||
| 7 2 | 1 1 | 7 | | 0.695091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073572 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.196751
|
||
|
||
Printed all double excitations greater than 0.035903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5537 %
|
||
|
||
Double Excitation Contribution : 98.4463 %
|
||
|
||
||T1||/||T2|| : 0.1256
|
||
|
||
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 | 16 | | -0.067548 |
|
||
| 7 2 | 2 1 | 8 | | -0.067548 |
|
||
| 8 1 | 1 2 | 4 | | -0.069877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.672986 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.672986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.024930
|
||
|
||
Printed all double excitations greater than 0.198440
|
||
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= 0.701622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.030036 0.817325
|
||
2 0.058988 1.605141
|
||
3 0.716933 19.508730
|
||
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= 0.716933
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025369 0.690333
|
||
2 0.054811 1.491495
|
||
3 0.714587 19.444896
|
||
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= 0.714587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.026102 0.710264
|
||
2 0.055467 1.509321
|
||
3 0.714950 19.454786
|
||
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= 0.714950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025990 0.707218
|
||
2 0.055366 1.506587
|
||
3 0.714894 19.453255
|
||
|
||
Converged root to diff. 0.000056 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.396936669037842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9757 %
|
||
|
||
Double Excitation Contribution : 2.0243 %
|
||
|
||
||T1||/||T2|| : 6.9571
|
||
|
||
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 | 15 | | -0.698819 |
|
||
| 7 2 | 1 1 | 7 | | 0.698819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.006620 |
|
||
| 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | -0.005946 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.006620 |
|
||
| 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | 0.005946 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.008952 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.008952 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012263 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009596 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009596 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013649 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012694 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012084 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012084 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012694 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | -0.006018 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012263 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | 0.006018 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009596 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009596 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013649 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006493 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006493 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014616 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023354 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.006000 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009242 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008260 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023354 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008260 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.007188 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007623 |
|
||
| 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | -0.005900 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007971 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.006000 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | 0.005942 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006702 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.006702 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006563 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007935 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024572 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007935 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008765 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006563 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024572 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008765 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008840 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014616 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.006000 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.006000 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009242 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023354 |
|
||
| 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | 0.005900 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008260 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023354 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008260 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007971 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.007188 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007623 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | -0.005942 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006563 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007935 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006563 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.006702 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008765 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007935 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006702 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024572 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024572 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008765 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008840 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012263 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014858 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009596 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007574 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016487 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.009173 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.014666 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009596 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006301 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017098 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006293 |
|
||
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006657 |
|
||
| 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | -0.005850 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.023584 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013649 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010107 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.007375 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.005748 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.007129 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006031 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009671 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012263 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.014666 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009596 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007574 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.009173 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014858 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009596 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.023584 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013649 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010107 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.007375 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.005748 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009671 |
|
||
| 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | 0.005850 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017098 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006293 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016487 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006301 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.007129 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006031 |
|
||
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.197965
|
||
|
||
Printed all double excitations greater than 0.005691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8109 %
|
||
|
||
Double Excitation Contribution : 3.1891 %
|
||
|
||
||T1||/||T2|| : 5.5097
|
||
|
||
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 | 15 | | 0.695051 |
|
||
| 7 2 | 1 1 | 7 | | 0.695051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.074151 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.074151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.196785
|
||
|
||
Printed all double excitations greater than 0.035716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8997 %
|
||
|
||
Double Excitation Contribution : 98.1003 %
|
||
|
||
||T1||/||T2|| : 0.1392
|
||
|
||
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 | 16 | | -0.078193 |
|
||
| 7 2 | 2 1 | 8 | | -0.078193 |
|
||
| 8 1 | 1 2 | 4 | | -0.071524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.667725 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.667725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.027566
|
||
|
||
Printed all double excitations greater than 0.198091
|
||
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= 0.055366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119496 3.251662
|
||
2 0.141219 3.842767
|
||
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= 0.141219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113352 3.084469
|
||
2 0.135429 3.685202
|
||
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= 0.135429
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113794 3.096504
|
||
2 0.135845 3.696520
|
||
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= 0.135845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113764 3.095677
|
||
2 0.135816 3.695740
|
||
|
||
Converged root to diff. 0.000029 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.976014700279578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6666 %
|
||
|
||
Double Excitation Contribution : 2.3334 %
|
||
|
||
||T1||/||T2|| : 6.4696
|
||
|
||
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 | 15 | | -0.696694 |
|
||
| 7 2 | 1 1 | 7 | | 0.696694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007346 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007346 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010748 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008265 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010748 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008265 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.009831 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.009831 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012630 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.025730 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009341 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.008940 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.021242 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.012515 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.008940 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014034 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014781 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013468 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013468 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014781 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012630 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.021242 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.012515 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.008940 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.025730 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009341 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.008940 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014034 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006760 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006760 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.015210 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024054 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.006525 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009534 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008430 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024054 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008430 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006622 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007845 |
|
||
| 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | -0.006116 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007518 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.006525 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | 0.008595 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008137 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008137 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006723 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007808 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025251 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007808 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008957 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006723 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025251 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008957 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.009095 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.015210 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.006525 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.006525 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009534 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024054 |
|
||
| 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | 0.006116 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008430 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024054 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008430 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007518 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006622 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007845 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | -0.008595 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006723 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007808 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006723 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008137 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008957 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007808 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008137 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025251 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025251 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008957 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.009095 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012630 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.009790 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.008940 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007641 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017540 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.009407 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006616 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.008940 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006150 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018854 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006134 |
|
||
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006654 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.014998 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014034 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010202 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.007652 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.007097 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006402 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.010000 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012630 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.009407 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006616 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.008940 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007641 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.009790 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.008940 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.014998 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014034 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010202 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.007652 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.010000 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018854 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006134 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017540 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006150 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.007097 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006402 |
|
||
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.197653
|
||
|
||
Printed all double excitations greater than 0.006110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2718 %
|
||
|
||
Double Excitation Contribution : 3.7282 %
|
||
|
||
||T1||/||T2|| : 5.0816
|
||
|
||
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 | 15 | | 0.692199 |
|
||
| 7 2 | 1 1 | 7 | | 0.692199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073870 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196236
|
||
|
||
Printed all double excitations greater than 0.038617
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.113764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115411 3.140482
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.115411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115291 3.137241
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.115291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115300 3.137470
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.996530755121469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6526 %
|
||
|
||
Double Excitation Contribution : 2.3474 %
|
||
|
||
||T1||/||T2|| : 6.4499
|
||
|
||
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 | 15 | | -0.696618 |
|
||
| 7 2 | 1 1 | 7 | | 0.696618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007365 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007365 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010852 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008310 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010852 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008310 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.009849 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.009849 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012634 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.026147 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009511 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.008930 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.021579 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.012669 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.008930 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014036 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014819 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013490 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013490 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014819 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012634 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.021579 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.012669 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.008930 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.026147 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009511 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.008930 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014036 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006767 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006767 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.015218 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024061 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.006533 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009538 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008432 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024061 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008432 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006605 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007847 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007503 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.006533 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | 0.008648 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008162 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008162 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006725 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007804 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025257 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007804 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008960 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006725 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025257 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008960 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.009097 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.015218 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.006533 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.006533 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009538 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024061 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008432 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024061 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008432 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007503 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006605 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007847 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | -0.008648 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006725 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007804 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006725 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008162 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008960 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007804 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008162 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025257 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025257 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008960 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.009097 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012634 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.009949 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.008930 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007640 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017551 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.009838 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006791 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.008930 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006145 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018880 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006129 |
|
||
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006652 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.014826 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014036 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010199 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.007653 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.007094 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006408 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.010004 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012634 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.009838 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006791 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.008930 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007640 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.009949 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.008930 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.014826 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014036 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010199 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.007653 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.010004 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018880 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006129 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017551 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006145 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.007094 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006408 |
|
||
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.197639
|
||
|
||
Printed all double excitations greater than 0.006128
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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= 0.718119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0223903641 0.6092728009
|
||
2 0.0545704700 1.4849380245
|
||
3 0.5937789085 16.1575460154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.089440294642898
|
||
@@ 8 2 -109.057260188814183
|
||
@@ 8 3 -108.518051750256447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1131 % / 0.4726 %
|
||
|
||
||T1||/||T2|| : 13.0283
|
||
|
||
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 | 15 | | 0.702219 |
|
||
| 7 2 | 1 1 | 7 | | 0.702219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003849 |
|
||
| 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003174 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003849 |
|
||
| 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003174 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006499 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004316 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006499 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004316 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005603 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005603 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.008090 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003423 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007073 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007073 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003423 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003129 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003129 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008079 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.008090 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003176 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003739 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003739 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007598 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012401 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003428 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004673 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004278 |
|
||
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003343 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003484 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.006971 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003309 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003931 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003764 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003836 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003366 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004806 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003788 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.010009 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012562 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003162 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003205 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003421 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012745 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004140 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.004010 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004703 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003257 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005814 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004063 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004473 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004628 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007598 |
|
||
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003343 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003484 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004673 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.006971 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012401 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004278 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003836 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003309 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003931 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003764 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003428 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004806 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003366 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003421 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.004010 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003257 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003788 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004063 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.010009 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012562 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003205 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004140 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005814 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004703 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012745 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004473 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003162 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004628 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005931 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006410 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009830 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003932 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005208 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.003815 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004993 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008968 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003175 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008754 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007142 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004317 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005325 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003942 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003078 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003687 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003290 |
|
||
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003249 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005134 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005931 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006410 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008079 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003176 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004993 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003932 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.003815 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009830 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008754 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007142 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004317 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005325 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003942 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003078 |
|
||
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003249 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005134 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008968 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003175 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005208 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003687 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199413
|
||
|
||
|
||
Printed all double excitations greater than 0.003061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1269 % / 0.8972 %
|
||
|
||
||T1||/||T2|| : 9.8309
|
||
|
||
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 | 15 | | -0.701755 |
|
||
| 7 2 | 1 1 | 7 | | 0.701755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.038774 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.038774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8018 % / 97.4325 %
|
||
|
||
||T1||/||T2|| : 0.1341
|
||
|
||
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 | 23 | | 0.028332 |
|
||
| 8 1 | 1 2 | 4 | | -0.121387 |
|
||
| 8 1 | 3 2 | 6 | | -0.028465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.681684 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.681684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.026575
|
||
|
||
|
||
Printed all double excitations greater than 0.198226
|
||
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= 0.593779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.041164 1.120133
|
||
2 0.072876 1.983044
|
||
3 0.603146 16.412447
|
||
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= 0.603146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.039999 1.088425
|
||
2 0.071723 1.951686
|
||
3 0.602489 16.394560
|
||
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= 0.602489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.040077 1.090561
|
||
2 0.071801 1.953808
|
||
3 0.602534 16.395797
|
||
|
||
Converged root to diff. -0.000045 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.509296191131739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1066 % / 0.4780 %
|
||
|
||
||T1||/||T2|| : 13.0399
|
||
|
||
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 | 15 | | 0.701951 |
|
||
| 7 2 | 1 1 | 7 | | 0.701951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003957 |
|
||
| 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003161 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003957 |
|
||
| 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003161 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.007161 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004624 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.007161 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004624 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005715 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005715 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009814 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.003380 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003560 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007184 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007184 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003560 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003125 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003125 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007403 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009814 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.003380 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003785 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003785 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007660 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012460 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003526 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004699 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004293 |
|
||
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003378 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003509 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007009 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003252 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003963 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003784 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003791 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003244 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003369 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005007 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003930 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008942 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012782 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003208 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003443 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012794 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004158 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003999 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004737 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003272 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005840 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004077 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004489 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004668 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007660 |
|
||
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003378 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003509 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004699 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007009 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012460 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004293 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003791 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003252 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003963 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003784 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003526 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003244 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005007 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003369 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003443 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003999 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003272 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003930 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004077 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008942 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012782 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004158 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005840 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004737 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012794 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004489 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003208 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004668 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005965 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006452 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007988 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003938 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005287 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.003572 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004943 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009056 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003148 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007737 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007179 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004308 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005330 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003969 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003095 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003686 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003317 |
|
||
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003255 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005168 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005965 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006452 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007403 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004943 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003938 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.003572 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007988 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007737 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007179 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004308 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005330 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003969 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003095 |
|
||
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003255 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005168 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009056 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003148 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005287 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003686 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.003059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1205 % / 0.9069 %
|
||
|
||
||T1||/||T2|| : 9.8152
|
||
|
||
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 | 15 | | -0.701507 |
|
||
| 7 2 | 1 1 | 7 | | 0.701507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.038530 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.038530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198970
|
||
|
||
|
||
Printed all double excitations greater than 0.020272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8032 % / 97.3626 %
|
||
|
||
||T1||/||T2|| : 0.1367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.029368 |
|
||
| 8 1 | 1 2 | 4 | | -0.123618 |
|
||
| 8 1 | 3 2 | 6 | | -0.028720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.680971 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.680971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.027087
|
||
|
||
|
||
Printed all double excitations greater than 0.198157
|
||
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= 0.071801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077872 2.118998
|
||
2 0.110243 2.999877
|
||
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= 0.110243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.076244 2.074715
|
||
2 0.108533 2.953338
|
||
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= 0.108533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.076317 2.076690
|
||
2 0.108609 2.955390
|
||
|
||
Converged root to diff. -0.000075 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.003222079133451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0945 % / 0.5078 %
|
||
|
||
||T1||/||T2|| : 12.8471
|
||
|
||
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 | 15 | | 0.701163 |
|
||
| 7 2 | 1 1 | 7 | | 0.701163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004268 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004268 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008634 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005296 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008634 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005296 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005981 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005981 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004714 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003304 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013096 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004941 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003829 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007334 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007334 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003829 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003124 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003124 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005853 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013096 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004941 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004714 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003304 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003918 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003918 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007772 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012502 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003696 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004741 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004316 |
|
||
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003428 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003531 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007064 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004018 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003805 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003657 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003860 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003386 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005430 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004201 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006472 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013064 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003268 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003482 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012809 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004185 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003953 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004795 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003296 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005868 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004094 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004510 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004738 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007772 |
|
||
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003428 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003531 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004741 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007064 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012502 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004316 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003657 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004018 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003805 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003696 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003860 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005430 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003386 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003482 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003953 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003296 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004201 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004094 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006472 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013064 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004185 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005868 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004795 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012809 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004510 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003268 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004738 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.006014 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006505 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004200 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003934 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005362 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004267 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004865 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009087 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005418 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007218 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004247 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005293 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003975 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003130 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003667 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003337 |
|
||
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003255 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005230 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.006014 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006505 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005853 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004267 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004865 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003934 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004200 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005418 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007218 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004247 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005293 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003975 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003130 |
|
||
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003255 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005230 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009087 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005362 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003667 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199397
|
||
|
||
|
||
Printed all double excitations greater than 0.003104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1085 % / 0.9329 %
|
||
|
||
||T1||/||T2|| : 9.7482
|
||
|
||
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 | 15 | | -0.700808 |
|
||
| 7 2 | 1 1 | 7 | | 0.700808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.037275 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.037275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198956
|
||
|
||
|
||
Printed all double excitations greater than 0.020410
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.076317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077688 2.113988
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.077688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077632 2.112483
|
||
|
||
Converged root to diff. 0.000055 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.034198341890459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0941 % / 0.5092 %
|
||
|
||
||T1||/||T2|| : 12.8362
|
||
|
||
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 | 15 | | 0.701126 |
|
||
| 7 2 | 1 1 | 7 | | 0.701126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004279 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004279 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008689 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005324 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008689 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005324 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005989 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005989 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004845 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003370 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013207 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004998 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003834 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007331 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007331 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003834 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003123 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003123 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005794 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013207 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004998 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004845 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003370 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003923 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003923 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007775 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012500 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003700 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004743 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004316 |
|
||
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003428 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003529 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007066 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004020 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003805 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003654 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003886 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003387 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005445 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004207 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006381 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013058 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003266 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003483 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012807 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004186 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003950 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004797 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003297 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005868 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004094 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004510 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004741 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007775 |
|
||
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003428 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003529 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004743 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007066 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012500 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004316 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003654 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004020 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003805 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003700 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003886 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005445 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003387 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003483 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003950 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003297 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004207 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004094 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006381 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013058 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004186 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005868 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004797 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012807 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004510 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003266 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004741 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.006015 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006506 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004051 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003934 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005359 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004417 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004863 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009079 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005338 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007219 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004244 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005290 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003972 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003133 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003665 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003334 |
|
||
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003254 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005232 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.006015 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006506 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005794 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004417 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004863 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003934 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004051 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005338 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007219 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004244 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005290 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003972 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003133 |
|
||
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003254 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005232 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009079 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005359 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003665 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.003107
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.5143731614
|
||
Total MP2 energy: -109.2053352827
|
||
Total CC2 energy: -109.2763909265
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5683708 | 15.46615 | 124742.961 | 78.27 |
|
||
| ^1Ag | 2 | 0.6245222 | 16.99411 | 137066.777 | 80.41 |
|
||
| ^1Ag | 3 | 0.6509171 | 17.71235 | 142859.787 | 61.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5209872 | 14.17678 | 114343.473 | 93.96 |
|
||
| ^3Ag | 2 | 0.6156438 | 16.75252 | 135118.198 | 96.32 |
|
||
| ^3Ag | 3 | 0.6782183 | 18.45526 | 148851.711 | 77.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4527183 | 12.31909 | 99360.181 | 72.58 |
|
||
| ^1B3u | 2 | 0.6690400 | 18.20550 | 146837.308 | 93.09 |
|
||
| ^1B3u | 3 | 0.7294682 | 19.84984 | 160099.766 | 81.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4054795 | 11.03366 | 88992.472 | 93.47 |
|
||
| ^3B3u | 2 | 0.6483917 | 17.64363 | 142305.519 | 97.78 |
|
||
| ^3B3u | 3 | 0.7076195 | 19.25531 | 155304.530 | 89.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4527192 | 12.31912 | 99360.380 | 72.58 |
|
||
| ^1B2u | 2 | 0.6690396 | 18.20549 | 146837.225 | 93.09 |
|
||
| ^1B2u | 3 | 0.7294668 | 19.84980 | 160099.453 | 81.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4054843 | 11.03379 | 88993.514 | 93.47 |
|
||
| ^3B2u | 2 | 0.6483903 | 17.64360 | 142305.216 | 97.78 |
|
||
| ^3B2u | 3 | 0.7076209 | 19.25534 | 155304.838 | 89.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6724856 | 18.29927 | 147593.538 | 35.80 |
|
||
| ^1B1g | 2 | 0.6811931 | 18.53621 | 149504.594 | 35.56 |
|
||
| ^1B1g | 3 | 0.7788895 | 21.19466 | 170946.492 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6800966 | 18.50637 | 149263.954 | 68.13 |
|
||
| ^3B1g | 2 | 0.6812826 | 18.53864 | 149524.236 | 71.31 |
|
||
| ^3B1g | 3 | 0.7793201 | 21.20638 | 171040.997 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3032703 | 8.25240 | 66560.136 | 96.51 |
|
||
| ^1B1u | 2 | 0.3459974 | 9.41507 | 75937.657 | 95.16 |
|
||
| ^1B1u | 3 | 0.4473239 | 12.17230 | 98176.238 | 92.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1732304 | 4.71384 | 38019.680 | 99.21 |
|
||
| ^3B1u | 2 | 0.2251523 | 6.12670 | 49415.211 | 99.17 |
|
||
| ^3B1u | 3 | 0.3235414 | 8.80401 | 71009.123 | 98.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2592159 | 7.05362 | 56891.315 | 93.30 |
|
||
| ^1B2g | 2 | 0.4086265 | 11.11929 | 89683.140 | 96.81 |
|
||
| ^1B2g | 3 | 0.6313213 | 17.17913 | 138559.013 | 78.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2242287 | 6.10157 | 49212.516 | 98.15 |
|
||
| ^3B2g | 2 | 0.3653079 | 9.94053 | 80175.811 | 99.08 |
|
||
| ^3B2g | 3 | 0.6210273 | 16.89901 | 136299.736 | 95.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2592159 | 7.05362 | 56891.315 | 93.30 |
|
||
| ^1B3g | 2 | 0.4086265 | 11.11929 | 89683.140 | 96.81 |
|
||
| ^1B3g | 3 | 0.6313213 | 17.17913 | 138559.013 | 78.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2242287 | 6.10157 | 49212.516 | 98.15 |
|
||
| ^3B3g | 2 | 0.3653079 | 9.94053 | 80175.811 | 99.08 |
|
||
| ^3B3g | 3 | 0.6210273 | 16.89901 | 136299.736 | 95.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2704689 | 7.35983 | 59361.060 | 97.14 |
|
||
| ^1Au | 2 | 0.3032705 | 8.25241 | 66560.179 | 96.51 |
|
||
| ^1Au | 3 | 0.8736556 | 23.77338 | 191745.230 | 88.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2251505 | 6.12666 | 49414.814 | 99.17 |
|
||
| ^3Au | 2 | 0.2664268 | 7.24984 | 58473.928 | 98.92 |
|
||
| ^3Au | 3 | 0.8712682 | 23.70841 | 191221.264 | 96.76 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7080201720
|
||
2 ^1Ag -108.6518687330
|
||
3 ^1Ag -108.6254738386
|
||
1 ^3Ag -108.7554037268
|
||
2 ^3Ag -108.6607471101
|
||
3 ^3Ag -108.5981726227
|
||
1 ^1B3u -108.8236726259
|
||
2 ^1B3u -108.6073509188
|
||
3 ^1B3u -108.5469227098
|
||
1 ^3B3u -108.8709113841
|
||
2 ^3B3u -108.6279992693
|
||
3 ^3B3u -108.5687714165
|
||
1 ^1B2u -108.8236717211
|
||
2 ^1B2u -108.6073512971
|
||
3 ^1B2u -108.5469241363
|
||
1 ^3B2u -108.8709066394
|
||
2 ^3B2u -108.6280006468
|
||
3 ^3B2u -108.5687700133
|
||
1 ^1B1g -108.6039052797
|
||
2 ^1B1g -108.5951978671
|
||
3 ^1B1g -108.4975013917
|
||
1 ^3B1g -108.5962943068
|
||
2 ^3B1g -108.5951083707
|
||
3 ^3B1g -108.4970707952
|
||
1 ^1B1u -108.9731206290
|
||
2 ^1B1u -108.9303935008
|
||
3 ^1B1u -108.8290670661
|
||
1 ^3B1u -109.1031605144
|
||
2 ^3B1u -109.0512386581
|
||
3 ^3B1u -108.9528495523
|
||
1 ^1B2g -109.0171750216
|
||
2 ^1B2g -108.8677644718
|
||
3 ^1B2g -108.6450696038
|
||
1 ^3B2g -109.0521622015
|
||
2 ^3B2g -108.9110830491
|
||
3 ^3B2g -108.6553636297
|
||
1 ^1B3g -109.0171750216
|
||
2 ^1B3g -108.8677644718
|
||
3 ^1B3g -108.6450696038
|
||
1 ^3B3g -109.0521622015
|
||
2 ^3B3g -108.9110830491
|
||
3 ^3B3g -108.6553636297
|
||
1 ^1Au -109.0059220327
|
||
2 ^1Au -108.9731204349
|
||
3 ^1Au -108.4027353695
|
||
1 ^3Au -109.0512404675
|
||
2 ^3Au -109.0099641037
|
||
3 ^3Au -108.4051227304
|
||
|
||
|
||
Total SCF energy: -108.5143731614
|
||
Total RSTAR energy: -109.2763909265
|
||
Total CCSD energy: -109.0420935118
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2106320 | 5.73159 | 46228.386 | 0.92 |
|
||
| ^1Ag | 2 | 0.2767457 | 7.53063 | 60738.671 | 0.02 |
|
||
| ^1Ag | 3 | 0.3402728 | 9.25929 | 74681.255 | 4.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3731525 | 10.15400 | 81897.515 | 4.96 |
|
||
| ^3Ag | 2 | 0.4045161 | 11.00744 | 88781.025 | 4.51 |
|
||
| ^3Ag | 3 | 0.5205243 | 14.16419 | 114241.871 | 94.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3215973 | 8.75111 | 70582.442 | 12.21 |
|
||
| ^1B3u | 2 | 0.3583400 | 9.75093 | 78646.543 | 0.03 |
|
||
| ^1B3u | 3 | 0.4110954 | 11.18648 | 90225.015 | 4.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2774045 | 7.54856 | 60883.251 | 1.64 |
|
||
| ^3B3u | 2 | 0.3370600 | 9.17187 | 73976.120 | 37.81 |
|
||
| ^3B3u | 3 | 0.3793695 | 10.32317 | 83261.988 | 35.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3215973 | 8.75111 | 70582.458 | 12.21 |
|
||
| ^1B2u | 2 | 0.3583400 | 9.75093 | 78646.541 | 0.03 |
|
||
| ^1B2u | 3 | 0.4110954 | 11.18647 | 90225.008 | 4.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2774045 | 7.54856 | 60883.251 | 1.64 |
|
||
| ^3B2u | 2 | 0.3370600 | 9.17187 | 73976.120 | 37.81 |
|
||
| ^3B2u | 3 | 0.3447422 | 9.38091 | 75662.175 | 0.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2767457 | 7.53063 | 60738.659 | 0.02 |
|
||
| ^1B1g | 2 | 0.3402713 | 9.25925 | 74680.920 | 2.45 |
|
||
| ^1B1g | 3 | 0.3541663 | 9.63735 | 77730.507 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2110041 | 5.74171 | 46310.039 | 0.17 |
|
||
| ^3B1g | 2 | 0.2725195 | 7.41563 | 59811.106 | 0.57 |
|
||
| ^3B1g | 3 | 0.3680737 | 10.01580 | 80782.846 | 5.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1799422 | 4.89648 | 39492.754 | 94.38 |
|
||
| ^1B1u | 2 | 0.2563525 | 6.97571 | 56262.862 | 94.73 |
|
||
| ^1B1u | 3 | 0.5576786 | 15.17521 | 122396.298 | 89.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0022393 | 0.06093 | 491.471 | 99.45 |
|
||
| ^3B1u | 2 | 0.0906113 | 2.46566 | 19886.882 | 99.30 |
|
||
| ^3B1u | 3 | 0.2302221 | 6.26466 | 50527.915 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1742811 | 4.74243 | 38250.276 | 94.50 |
|
||
| ^1B2g | 2 | 0.2881924 | 7.84211 | 63250.917 | 95.69 |
|
||
| ^1B2g | 3 | 0.5384049 | 14.65074 | 118166.226 | 54.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1271630 | 3.46028 | 27909.043 | 98.88 |
|
||
| ^3B2g | 2 | 0.2392381 | 6.51000 | 52506.699 | 99.04 |
|
||
| ^3B2g | 3 | 0.5548970 | 15.09952 | 121785.814 | 89.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1742811 | 4.74243 | 38250.276 | 94.50 |
|
||
| ^1B3g | 2 | 0.2881924 | 7.84211 | 63250.917 | 95.69 |
|
||
| ^1B3g | 3 | 0.5384049 | 14.65074 | 118166.226 | 54.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1271630 | 3.46028 | 27909.043 | 98.88 |
|
||
| ^3B3g | 2 | 0.2392381 | 6.51000 | 52506.699 | 99.04 |
|
||
| ^3B3g | 3 | 0.5548970 | 15.09952 | 121785.814 | 89.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1560344 | 4.24591 | 34245.591 | 96.18 |
|
||
| ^1Au | 2 | 0.1799422 | 4.89648 | 39492.754 | 94.38 |
|
||
| ^1Au | 3 | 0.7919508 | 21.55008 | 173813.109 | 73.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0906115 | 2.46567 | 19886.935 | 99.30 |
|
||
| ^3Au | 2 | 0.1328863 | 3.61602 | 29165.169 | 98.86 |
|
||
| ^3Au | 3 | 0.7181192 | 19.54102 | 157608.937 | 3.87 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8314614855
|
||
2 ^1Ag -108.7653477630
|
||
3 ^1Ag -108.7018206737
|
||
1 ^3Ag -108.6689409714
|
||
2 ^3Ag -108.6375773919
|
||
3 ^3Ag -108.5215692446
|
||
1 ^1B3u -108.7204962396
|
||
2 ^1B3u -108.6837534936
|
||
3 ^1B3u -108.6309980937
|
||
1 ^3B3u -108.7646890058
|
||
2 ^3B3u -108.7050335054
|
||
3 ^3B3u -108.6627239786
|
||
1 ^1B2u -108.7204961662
|
||
2 ^1B2u -108.6837535033
|
||
3 ^1B2u -108.6309981240
|
||
1 ^3B2u -108.7646890081
|
||
2 ^3B2u -108.7050335044
|
||
3 ^3B2u -108.6973512736
|
||
1 ^1B1g -108.7653478163
|
||
2 ^1B1g -108.7018222010
|
||
3 ^1B1g -108.6879272590
|
||
1 ^3B1g -108.8310894487
|
||
2 ^3B1g -108.7695740593
|
||
3 ^3B1g -108.6740197800
|
||
1 ^1B1u -108.8621512810
|
||
2 ^1B1u -108.7857410489
|
||
3 ^1B1u -108.4844149371
|
||
1 ^3B1u -109.0398542048
|
||
2 ^3B1u -108.9514822084
|
||
3 ^3B1u -108.8118713895
|
||
1 ^1B2g -108.8678124305
|
||
2 ^1B2g -108.7539011260
|
||
3 ^1B2g -108.5036885676
|
||
1 ^3B2g -108.9149305534
|
||
2 ^3B2g -108.8028553870
|
||
3 ^3B2g -108.4871965098
|
||
1 ^1B3g -108.8678124305
|
||
2 ^1B3g -108.7539011260
|
||
3 ^1B3g -108.5036885676
|
||
1 ^3B3g -108.9149305534
|
||
2 ^3B3g -108.8028553870
|
||
3 ^3B3g -108.4871965098
|
||
1 ^1Au -108.8860591151
|
||
2 ^1Au -108.8621512842
|
||
3 ^1Au -108.2501427066
|
||
1 ^3Au -108.9514819669
|
||
2 ^3Au -108.9092072237
|
||
3 ^3Au -108.3239743501
|
||
|
||
|
||
Total SCF energy: -108.5143731614
|
||
Total RSTAR energy: -109.0420935118
|
||
Total CC3 energy: -109.1118306588
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1584491 | 4.31162 | 34775.548 | 0.72 |
|
||
| ^1Ag | 2 | 0.2337861 | 6.36164 | 51310.107 | 0.02 |
|
||
| ^1Ag | 3 | 0.2826603 | 7.69158 | 62036.755 | 1.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.1626571 | 4.42612 | 35699.107 | 0.19 |
|
||
| ^3Ag | 2 | 0.2928357 | 7.96846 | 64269.998 | 3.45 |
|
||
| ^3Ag | 3 | 0.3372487 | 9.17700 | 74017.526 | 3.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2517486 | 6.85043 | 55252.434 | 5.98 |
|
||
| ^1B3u | 2 | 0.2945203 | 8.01430 | 64639.723 | 0.02 |
|
||
| ^1B3u | 3 | 0.3398878 | 9.24882 | 74596.749 | 0.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2047571 | 5.57172 | 44938.991 | 1.66 |
|
||
| ^3B3u | 2 | 0.2646583 | 7.20172 | 58085.774 | 11.72 |
|
||
| ^3B3u | 3 | 0.2822446 | 7.68027 | 61945.529 | 0.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2517486 | 6.85043 | 55252.434 | 5.98 |
|
||
| ^1B2u | 2 | 0.2945203 | 8.01430 | 64639.723 | 0.02 |
|
||
| ^1B2u | 3 | 0.3398878 | 9.24882 | 74596.749 | 0.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2047571 | 5.57172 | 44938.991 | 1.66 |
|
||
| ^3B2u | 2 | 0.2646584 | 7.20172 | 58085.797 | 11.72 |
|
||
| ^3B2u | 3 | 0.2822443 | 7.68026 | 61945.461 | 0.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2337858 | 6.36164 | 51310.062 | 0.02 |
|
||
| ^1B1g | 2 | 0.2826583 | 7.69152 | 62036.332 | 0.86 |
|
||
| ^1B1g | 3 | 0.2967215 | 8.07420 | 65122.848 | 0.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1626562 | 4.42610 | 35698.905 | 0.19 |
|
||
| ^3B1g | 2 | 0.2145391 | 5.83791 | 47085.884 | 0.52 |
|
||
| ^3B1g | 3 | 0.3152522 | 8.57845 | 69189.868 | 2.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1358144 | 3.69570 | 29807.820 | 96.27 |
|
||
| ^1B1u | 2 | 0.1498872 | 4.07864 | 32896.432 | 96.55 |
|
||
| ^1B1u | 3 | 0.3748429 | 10.19999 | 82268.509 | 92.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0183200 | 0.49851 | 4020.786 | 99.38 |
|
||
| ^3B1u | 2 | 0.0776375 | 2.11262 | 17039.454 | 99.40 |
|
||
| ^3B1u | 3 | 0.2180416 | 5.93321 | 47854.591 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1499171 | 4.07945 | 32902.991 | 95.45 |
|
||
| ^1B2g | 2 | 0.2546127 | 6.92836 | 55881.018 | 96.22 |
|
||
| ^1B2g | 3 | 0.4759122 | 12.95023 | 104450.654 | 36.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1129285 | 3.07294 | 24784.940 | 98.97 |
|
||
| ^3B2g | 2 | 0.2182129 | 5.93787 | 47892.191 | 99.09 |
|
||
| ^3B2g | 3 | 0.4949126 | 13.46726 | 108620.754 | 22.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1499171 | 4.07945 | 32902.991 | 95.45 |
|
||
| ^1B3g | 2 | 0.2546127 | 6.92836 | 55881.018 | 96.22 |
|
||
| ^1B3g | 3 | 0.4759122 | 12.95023 | 104450.654 | 36.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1129285 | 3.07294 | 24784.940 | 98.97 |
|
||
| ^3B3g | 2 | 0.2182129 | 5.93787 | 47892.191 | 99.09 |
|
||
| ^3B3g | 3 | 0.4949126 | 13.46726 | 108620.754 | 22.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1152999 | 3.13747 | 25305.404 | 97.65 |
|
||
| ^1Au | 2 | 0.1358160 | 3.69574 | 29808.157 | 96.27 |
|
||
| ^1Au | 3 | 0.7148940 | 19.45326 | 156901.093 | 1.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0776323 | 2.11248 | 17038.324 | 99.40 |
|
||
| ^3Au | 2 | 0.1086086 | 2.95539 | 23836.828 | 98.96 |
|
||
| ^3Au | 3 | 0.6025345 | 16.39580 | 132241.029 | 1.83 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9533816000
|
||
2 ^1Ag -108.8780446059
|
||
3 ^1Ag -108.8291704016
|
||
1 ^3Ag -108.9491735563
|
||
2 ^3Ag -108.8189949991
|
||
3 ^3Ag -108.7745819918
|
||
1 ^1B3u -108.8600820431
|
||
2 ^1B3u -108.8173104053
|
||
3 ^1B3u -108.7719428593
|
||
1 ^3B3u -108.9070735488
|
||
2 ^3B3u -108.8471723972
|
||
3 ^3B3u -108.8295860581
|
||
1 ^1B2u -108.8600820431
|
||
2 ^1B2u -108.8173104053
|
||
3 ^1B2u -108.7719428593
|
||
1 ^3B2u -108.9070735501
|
||
2 ^3B2u -108.8471722919
|
||
3 ^3B2u -108.8295863664
|
||
1 ^1B1g -108.8780448135
|
||
2 ^1B1g -108.8291723301
|
||
3 ^1B1g -108.8151091273
|
||
1 ^3B1g -108.9491744798
|
||
2 ^3B1g -108.8972915854
|
||
3 ^3B1g -108.7965784195
|
||
1 ^1B1u -108.9760162344
|
||
2 ^1B1u -108.9619434858
|
||
3 ^1B1u -108.7369877476
|
||
1 ^3B1u -109.0935106099
|
||
2 ^3B1u -109.0341931945
|
||
3 ^3B1u -108.8937890968
|
||
1 ^1B2g -108.9619136008
|
||
2 ^1B2g -108.8572180035
|
||
3 ^1B2g -108.6359184566
|
||
1 ^3B2g -108.9989021603
|
||
2 ^3B2g -108.8936177804
|
||
3 ^3B2g -108.6169180818
|
||
1 ^1B3g -108.9619136008
|
||
2 ^1B3g -108.8572180035
|
||
3 ^1B3g -108.6359184566
|
||
1 ^3B3g -108.9989021603
|
||
2 ^3B3g -108.8936177804
|
||
3 ^3B3g -108.6169180818
|
||
1 ^1Au -108.9965307551
|
||
2 ^1Au -108.9760147003
|
||
3 ^1Au -108.3969366690
|
||
1 ^3Au -109.0341983419
|
||
2 ^3Au -109.0032220791
|
||
3 ^3Au -108.5092961911
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 9899.514 2176.154
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:10:48 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 45 minutes 0 seconds
|
||
Total wall time used in DALTON: 36 minutes 16 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:10:48 2019
|
||
Host name : nazare077.cluster
|