16658 lines
734 KiB
Plaintext
16658 lines
734 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.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:17:33 2019
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Host name : nazare024.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/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
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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||
.CC3
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.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 1.200
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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 0.60000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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||
|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-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 0.6000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.635013 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.635013
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.823307 0.000000 1.000000 0.000000
|
||
IC 2.823307 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 179002.48 MHz ( 5.970880 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 40.833333333333 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 0.32 seconds
|
||
Total CPU time used in HERMIT: 0.35 seconds
|
||
Total wall time used in HERMIT: 0.11 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
|
||
-16.032202 -1.436951 -0.278945
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.759266
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.759266
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.709342 -0.763973 -0.056188
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.258134
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.258134
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:17:33 2019
|
||
Host name : nazare024.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 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 -105.829244089 5.85D+00 -1.06D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.943383
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -106.835231531 1.79D+00 -1.01D+00 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.891341
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -106.924461383 2.38D-01 -8.92D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.913570
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -106.929257292 5.98D-02 -4.80D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914144
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -106.929613100 5.66D-03 -3.56D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914247
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -106.929616248 8.96D-04 -3.15D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914270
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -106.929616312 8.16D-05 -6.36D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914265
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -106.929616312 6.21D-06 -6.02D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914266
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -106.929616312 7.07D-07 -3.61D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -106.929616312284 7.07D-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 -15.69422701 -1.61093033 -0.65581446 0.43464694 0.50885620
|
||
1.07210168 1.51174972 1.98871702 3.52061771 4.02640901
|
||
4.50212750 5.05267486 6.08906563 8.33523600 11.92367293
|
||
14.38024301
|
||
|
||
2 B3u -0.95308987 0.43280696 1.62122296 2.21357086 3.84611371
|
||
4.46445552 5.22897259 6.89488740
|
||
|
||
3 B2u -0.95308987 0.43280696 1.62122296 2.21357086 3.84611371
|
||
4.46445552 5.22897259 6.89488740
|
||
|
||
4 B1g 1.07210168 4.02640901 5.05267486
|
||
|
||
5 B1u -15.51077169 -0.59393233 0.42701569 0.84647673 1.66842453
|
||
1.70777705 2.10496917 3.90094449 4.59626958 4.72716060
|
||
5.90615706 6.86831087 7.10019346 12.14866657 12.94814494
|
||
55.45893817
|
||
|
||
6 B2g 0.39083499 0.92781041 2.02860482 3.87807281 4.95011198
|
||
5.06589351 7.03420530 10.66948737
|
||
|
||
7 B3g 0.39083499 0.92781041 2.02860482 3.87807281 4.95011198
|
||
5.06589351 7.03420530 10.66948737
|
||
|
||
8 Au 1.66842453 4.59626958 7.10019346
|
||
|
||
E(LUMO) : 0.39083499 au (symmetry 7)
|
||
- E(HOMO) : -0.59393233 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 0.98476732 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.139 0.028
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -106.929616312284
|
||
@ Nuclear repulsion: 40.833333333333
|
||
@ Electronic energy: -147.762949645618
|
||
|
||
@ Final gradient norm: 0.000000706780
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:17:33 2019
|
||
Host name : nazare024.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7054 -0.0576 0.0113 -0.1110 -0.0588 0.0000 -0.0481
|
||
2 N :s 0.0342 0.8071 0.0393 -0.1634 -0.3223 0.0000 -0.6246
|
||
3 N :s -0.0079 -0.0974 0.0603 0.4661 -0.5215 -0.0000 1.5989
|
||
4 N :s -0.0141 -0.2246 0.2686 -1.8818 0.6129 -0.0000 -1.1755
|
||
5 N :pz -0.0347 -0.6929 0.9478 0.2864 0.1850 0.0000 0.4484
|
||
6 N :pz 0.0338 0.4074 -0.3605 -0.0191 0.0561 -0.0000 0.0180
|
||
7 N :pz 0.0114 0.2274 -0.1764 -0.2302 -2.2873 -0.0000 1.7669
|
||
8 N :dxx -0.0036 -0.0102 0.0145 0.0661 -0.0272 0.0032 0.1335
|
||
9 N :dyy -0.0036 -0.0102 0.0145 0.0661 -0.0272 -0.0032 0.1335
|
||
10 N :dzz 0.0030 0.0190 -0.0167 0.0610 -0.0025 -0.0000 -0.0266
|
||
11 N :dxx -0.0007 -0.0157 0.0059 0.3497 -0.2516 0.2684 0.8190
|
||
12 N :dyy -0.0007 -0.0157 0.0059 0.3497 -0.2516 -0.2684 0.8190
|
||
13 N :dzz -0.0040 -0.0546 0.0350 0.5163 0.0756 0.0000 -0.4734
|
||
14 N :fxxz -0.0007 -0.0154 0.0112 -0.0109 -0.0147 -0.0008 0.0055
|
||
15 N :fyyz -0.0007 -0.0154 0.0112 -0.0109 -0.0147 0.0008 0.0055
|
||
16 N :fzzz -0.0025 -0.0193 0.0175 -0.0176 -0.0598 0.0000 0.1403
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.5975 0.0221 -0.0000 0.0499 0.0000 1.5334
|
||
2 N :s -2.6532 -0.3040 -0.0000 0.2600 0.0000 4.7318
|
||
3 N :s -0.0157 -2.3485 0.0000 -1.6853 0.0000 -2.1992
|
||
4 N :s -0.3239 0.8913 0.0000 -0.0735 -0.0000 -0.5093
|
||
5 N :pz -1.2479 1.7887 -0.0000 -0.6060 -0.0000 1.2313
|
||
6 N :pz 1.1332 -4.2987 0.0000 1.3112 0.0000 -5.6727
|
||
7 N :pz -0.3566 -1.7710 0.0000 -0.4915 -0.0000 -0.3499
|
||
8 N :dxx 0.0598 -0.1332 0.2510 0.0753 -0.3101 -0.3118
|
||
9 N :dyy 0.0598 -0.1332 -0.2510 0.0753 0.3101 -0.3118
|
||
10 N :dzz 0.1900 -0.1190 0.0000 0.1488 0.0000 -0.7116
|
||
11 N :dxx 0.3915 -0.6801 -0.1587 -0.1741 0.0896 -0.8079
|
||
12 N :dyy 0.3915 -0.6801 0.1587 -0.1741 -0.0896 -0.8079
|
||
13 N :dzz 1.1123 1.3553 -0.0000 0.4638 -0.0000 -0.0578
|
||
14 N :fxxz -0.1059 0.0658 -0.1726 0.0251 -0.3017 0.6647
|
||
15 N :fyyz -0.1059 0.0658 0.1726 0.0251 0.3017 0.6647
|
||
16 N :fzzz -0.2080 -0.0568 -0.0000 -0.5547 -0.0000 0.6041
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.8073 -0.1002 -0.2973 -2.3255 -0.0000 -0.1188 -0.2688
|
||
2 N :px -0.1398 -0.8021 1.2318 3.8788 0.0000 1.3350 3.6898
|
||
3 N :px -0.1940 0.7779 -0.2012 0.2406 -0.0000 -0.1616 -0.3095
|
||
4 N :dxz -0.0446 0.0296 -0.0118 0.0841 -0.0000 -0.6685 0.1545
|
||
5 N :dxz -0.0257 -0.0168 1.0424 -0.2216 0.0000 0.7953 -0.2210
|
||
6 N :fxxx -0.0004 0.0610 -0.0402 -0.2791 -0.1197 -0.0768 -0.6037
|
||
7 N :fxyy -0.0004 0.0610 -0.0402 -0.2791 0.3590 -0.0768 -0.6037
|
||
8 N :fxzz 0.0057 0.0782 -0.1366 -0.3990 -0.0000 -0.4800 -0.5281
|
||
|
||
Orbital 8
|
||
1 N :px 2.8658
|
||
2 N :px -2.4832
|
||
3 N :px -0.8619
|
||
4 N :dxz 0.2119
|
||
5 N :dxz 0.6721
|
||
6 N :fxxx 0.3447
|
||
7 N :fxyy 0.3447
|
||
8 N :fxzz -0.6501
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.8073 -0.1002 -0.2973 -2.3255 -0.0000 -0.1188 -0.2688
|
||
2 N :py -0.1398 -0.8021 1.2318 3.8788 0.0000 1.3350 3.6898
|
||
3 N :py -0.1940 0.7779 -0.2012 0.2406 -0.0000 -0.1616 -0.3095
|
||
4 N :dyz -0.0446 0.0296 -0.0118 0.0841 0.0000 -0.6685 0.1545
|
||
5 N :dyz -0.0257 -0.0168 1.0424 -0.2216 -0.0000 0.7953 -0.2210
|
||
6 N :fxxy -0.0004 0.0610 -0.0402 -0.2791 0.3590 -0.0768 -0.6037
|
||
7 N :fyyy -0.0004 0.0610 -0.0402 -0.2791 -0.1197 -0.0768 -0.6037
|
||
8 N :fyzz 0.0057 0.0782 -0.1366 -0.3990 -0.0000 -0.4800 -0.5281
|
||
|
||
Orbital 8
|
||
1 N :py 2.8658
|
||
2 N :py -2.4832
|
||
3 N :py -0.8619
|
||
4 N :dyz 0.2119
|
||
5 N :dyz 0.6721
|
||
6 N :fxxy 0.3447
|
||
7 N :fyyy 0.3447
|
||
8 N :fyzz -0.6501
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy 0.0065 -0.5019 0.6203
|
||
2 N :dxy 0.5367 0.3174 -0.1791
|
||
3 N :fxyz -0.0017 0.3451 0.6034
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7072 -0.0001 0.0095 0.1104 0.0000 -0.0252 0.2500
|
||
2 N :s -0.0103 0.5554 0.2857 0.1999 0.0000 -0.4323 1.4288
|
||
3 N :s 0.0130 -0.0124 -0.0819 -1.0487 0.0000 -0.0559 -2.4788
|
||
4 N :s -0.0030 -0.1522 28.7136 56.7562 0.0000 19.6216 41.1664
|
||
5 N :pz -0.0214 0.4050 0.1201 -0.2094 -0.0000 -0.2664 0.4537
|
||
6 N :pz 0.0180 -0.0269 0.0666 -1.1385 -0.0000 1.1935 0.5064
|
||
7 N :pz 0.0079 0.0633 -7.8397 -12.7539 -0.0000 -4.8530 -8.7504
|
||
8 N :dxx -0.0004 0.0015 0.0086 -0.0990 -0.0130 0.0292 -0.1923
|
||
9 N :dyy -0.0004 0.0015 0.0086 -0.0990 0.0130 0.0292 -0.1923
|
||
10 N :dzz 0.0019 0.0007 -0.0299 -0.1140 -0.0000 -0.0712 -0.3116
|
||
11 N :dxx 0.0008 0.0090 -0.1961 -1.1664 -0.7554 -0.4924 -2.2913
|
||
12 N :dyy 0.0008 0.0090 -0.1961 -1.1664 0.7554 -0.4924 -2.2913
|
||
13 N :dzz 0.0009 0.0029 0.0020 -0.8580 0.0000 0.4804 -1.7178
|
||
14 N :fxxz -0.0010 0.0022 -0.0309 -0.0228 0.0911 -0.1282 -0.1504
|
||
15 N :fyyz -0.0010 0.0022 -0.0309 -0.0228 -0.0911 -0.1282 -0.1504
|
||
16 N :fzzz -0.0011 0.0015 -0.0378 -0.0097 0.0000 -0.1405 -0.0850
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1459 -0.0000 0.3161 -0.1179 0.1334
|
||
2 N :s -0.8523 -0.0000 0.4747 -0.0618 0.0645
|
||
3 N :s 2.8367 -0.0000 -5.7510 -2.1247 -5.6647
|
||
4 N :s -23.0735 -0.0000 17.0234 -8.9360 20.3993
|
||
5 N :pz 1.7956 0.0000 -0.7968 -0.1302 0.8261
|
||
6 N :pz -6.1015 0.0000 5.5736 3.6601 10.8919
|
||
7 N :pz 4.4973 0.0000 -2.7472 2.1037 -4.4719
|
||
8 N :dxx -0.1008 -0.1084 -0.4091 0.2028 -0.1230
|
||
9 N :dyy -0.1008 0.1084 -0.4091 0.2028 -0.1230
|
||
10 N :dzz 0.8606 0.0000 -0.7287 -0.2720 -1.2383
|
||
11 N :dxx 1.7670 0.6223 -2.0006 0.1704 -2.3532
|
||
12 N :dyy 1.7670 -0.6223 -2.0006 0.1704 -2.3532
|
||
13 N :dzz 1.1705 -0.0000 -2.5655 -0.6776 -2.3909
|
||
14 N :fxxz 0.6628 -0.5150 -0.4906 -1.1147 -1.5238
|
||
15 N :fyyz 0.6628 0.5150 -0.4906 -1.1147 -1.5238
|
||
16 N :fzzz 0.5453 -0.0000 -0.1138 -0.0638 -1.2124
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.3521 -0.5645 -0.6331 -2.8363 -0.0000 0.8722 -1.4306
|
||
2 N :px 0.4412 1.0365 -6.6174 12.0204 0.0000 2.9914 16.6068
|
||
3 N :px 2.0543 2.5338 -1.8967 1.6281 0.0000 0.7106 0.5812
|
||
4 N :dxz -0.0009 -0.0821 0.2651 -0.7642 0.0000 0.0000 -1.5343
|
||
5 N :dxz -0.3633 -1.1857 3.8047 -3.7698 -0.0000 -1.9379 -4.0381
|
||
6 N :fxxx 0.0034 0.0015 0.1066 -0.3461 -0.1956 -0.1156 -1.1424
|
||
7 N :fxyy 0.0034 0.0015 0.1066 -0.3461 0.5867 -0.1156 -1.1424
|
||
8 N :fxzz 0.0285 0.0813 -0.1433 0.1186 0.0000 0.6245 -0.2967
|
||
|
||
Orbital 8
|
||
1 N :px 5.9347
|
||
2 N :px -9.7906
|
||
3 N :px -1.2407
|
||
4 N :dxz -1.6738
|
||
5 N :dxz 0.5743
|
||
6 N :fxxx 0.8202
|
||
7 N :fxyy 0.8202
|
||
8 N :fxzz 1.2783
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.3521 -0.5645 -0.6331 -2.8363 -0.0000 0.8722 -1.4306
|
||
2 N :py 0.4412 1.0365 -6.6174 12.0204 -0.0000 2.9914 16.6068
|
||
3 N :py 2.0543 2.5338 -1.8967 1.6281 -0.0000 0.7106 0.5812
|
||
4 N :dyz -0.0009 -0.0821 0.2651 -0.7642 0.0000 0.0000 -1.5343
|
||
5 N :dyz -0.3633 -1.1857 3.8047 -3.7698 0.0000 -1.9379 -4.0381
|
||
6 N :fxxy 0.0034 0.0015 0.1066 -0.3461 0.5867 -0.1156 -1.1424
|
||
7 N :fyyy 0.0034 0.0015 0.1066 -0.3461 -0.1956 -0.1156 -1.1424
|
||
8 N :fyzz 0.0285 0.0813 -0.1433 0.1186 -0.0000 0.6245 -0.2967
|
||
|
||
Orbital 8
|
||
1 N :py 5.9347
|
||
2 N :py -9.7906
|
||
3 N :py -1.2407
|
||
4 N :dyz -1.6738
|
||
5 N :dyz 0.5743
|
||
6 N :fxxy 0.8202
|
||
7 N :fyyy 0.8202
|
||
8 N :fyzz 1.2783
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy 0.0259 0.2168 1.3139
|
||
2 N :dxy 1.5109 -1.2447 0.6328
|
||
3 N :fxyz -0.1822 1.0300 -1.3743
|
||
|
||
Total CPU time used in SIRIUS : 0.18 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:17:33 2019
|
||
Host name : nazare024.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6942
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5108
|
||
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 : -107.2271138242788879
|
||
Iter. 1: Coupled cluster CC2 energy : -107.2271059683394157
|
||
Iter. 2: Coupled cluster CC2 energy : -107.2280565642420669
|
||
Iter. 3: Coupled cluster CC2 energy : -107.2281102819301992
|
||
Iter. 4: Coupled cluster CC2 energy : -107.2280919465810314
|
||
Iter. 5: Coupled cluster CC2 energy : -107.2280923283597787
|
||
Iter. 6: Coupled cluster CC2 energy : -107.2280928980579375
|
||
Iter. 7: Coupled cluster CC2 energy : -107.2280928957058421
|
||
|
||
CC2 energy converged to within 0.10D-07 is -107.228092895706
|
||
Final 2-norm of the CC vector function: 2.17082026D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.9296163123
|
||
|
||
Total MP2 energy: -107.2271138243
|
||
|
||
Total CC2 energy: -107.2280928957
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7145198353 19.4430737653
|
||
2 0.7395834695 20.1250899450
|
||
3 0.8146719663 22.1683518802
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.513573060359235
|
||
@@ 1 2 -106.488509426165166
|
||
@@ 1 3 -106.413420929399450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7954 %
|
||
|
||
Double Excitation Contribution : 3.2046 %
|
||
|
||
||T1||/||T2|| : 5.4959
|
||
|
||
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 | | -0.399200 |
|
||
| 1 1 | 2 2 | 15 | | 0.249016 |
|
||
| 5 5 | 1 1 | 41 | | 0.857993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051066 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.037420 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.041516 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.037420 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.041516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196769
|
||
|
||
Printed all double excitations greater than 0.035803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8230 %
|
||
|
||
Double Excitation Contribution : 3.1770 %
|
||
|
||
||T1||/||T2|| : 5.5206
|
||
|
||
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 | | 0.883852 |
|
||
| 5 5 | 1 1 | 41 | | 0.401009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.053590 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.063582 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.035720 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.035720 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.039387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.196797
|
||
|
||
Printed all double excitations greater than 0.035648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0180 %
|
||
|
||
Double Excitation Contribution : 3.9820 %
|
||
|
||
||T1||/||T2|| : 4.9105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.935297 |
|
||
| 5 5 | 1 1 | 41 | | -0.213799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.074247 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.050476 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.046739 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.043477 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.045598 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.043477 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.045598 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.039946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.195978
|
||
|
||
Printed all double excitations greater than 0.039910
|
||
|
||
--------------------------
|
||
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. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6276228480 17.0784864559
|
||
2 0.7069677306 19.2375705405
|
||
3 0.7983545584 21.7243326244
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.600470047704803
|
||
@@ 1 2 -106.521125165139580
|
||
@@ 1 3 -106.429738337305068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1659 % / 0.3316 %
|
||
|
||
||T1||/||T2|| : 14.1424
|
||
|
||
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 | | 0.649170 |
|
||
| 5 5 | 1 1 | 41 | | 0.712346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.002866 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.003900 |
|
||
| 1 1 1 1 | 1 1 2 1 | 14 1 | (-) 92 | -0.004575 |
|
||
| 1 1 1 1 | 2 1 2 1 | 15 1 | (-) 106 | -0.003807 |
|
||
| 1 1 1 1 | 4 1 2 1 | 17 1 | (-) 137 | -0.003790 |
|
||
| 1 1 1 1 | 5 1 2 1 | 18 1 | (+) 154 | 0.003893 |
|
||
| 1 1 1 1 | 6 1 2 1 | 19 1 | (-) 172 | -0.003236 |
|
||
| 1 1 1 1 | 1 2 2 1 | 14 2 | (-) 93 | 0.003460 |
|
||
| 1 1 1 1 | 1 4 2 1 | 14 4 | (-) 95 | 0.005053 |
|
||
| 1 1 1 1 | 5 1 2 2 | 18 14 | (-) 167 | -0.009487 |
|
||
| 1 1 1 1 | 5 2 2 2 | 18 15 | (-) 168 | -0.003703 |
|
||
| 2 1 2 1 | 1 1 1 1 | 27 1 | (+) 352 | 0.003892 |
|
||
| 2 1 2 1 | 1 1 1 1 | 27 1 | (-) 352 | 0.004785 |
|
||
| 2 1 2 1 | 3 1 1 1 | 29 1 | (-) 407 | 0.003799 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.011569 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.010388 |
|
||
| 2 1 2 1 | 3 1 1 2 | 29 14 | (+) 420 | -0.005780 |
|
||
| 2 1 2 1 | 3 1 1 2 | 29 14 | (-) 420 | -0.005961 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.005340 |
|
||
| 2 1 2 1 | 1 3 1 2 | 27 16 | (+) 367 | -0.003173 |
|
||
| 3 1 3 1 | 1 1 1 1 | 34 1 | (+) 562 | 0.003892 |
|
||
| 3 1 3 1 | 1 1 1 1 | 34 1 | (-) 562 | 0.004785 |
|
||
| 3 1 3 1 | 3 1 1 1 | 36 1 | (-) 631 | 0.003799 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.011569 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.010388 |
|
||
| 3 1 3 1 | 3 1 1 2 | 36 14 | (+) 644 | -0.005780 |
|
||
| 3 1 3 1 | 3 1 1 2 | 36 14 | (-) 644 | -0.005961 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.005340 |
|
||
| 3 1 3 1 | 1 3 1 2 | 34 16 | (+) 577 | 0.003173 |
|
||
| 5 1 5 1 | 1 1 1 1 | 41 1 | (+) 821 | -0.003630 |
|
||
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | -0.004358 |
|
||
| 5 1 5 1 | 4 1 1 1 | 44 1 | (+) 947 | 0.003409 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.012034 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.005545 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | (+) 875 | -0.004052 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.009210 |
|
||
| 5 1 5 1 | 5 1 1 2 | 45 14 | (-) 1004 | 0.007977 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | 0.009032 |
|
||
| 5 1 5 1 | 2 2 1 2 | 42 15 | (-) 876 | -0.003280 |
|
||
| 5 1 5 1 | 1 4 1 2 | 41 17 | (+) 837 | 0.004836 |
|
||
| 5 1 5 1 | 1 5 1 2 | 41 18 | (-) 838 | 0.008788 |
|
||
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | -0.010329 |
|
||
| 5 2 5 2 | 1 1 1 1 | 41 27 | (-) 847 | 0.008614 |
|
||
| 5 2 5 2 | 1 3 1 1 | 41 29 | (+) 849 | -0.003482 |
|
||
| 5 2 5 2 | 1 3 1 1 | 41 29 | (-) 849 | 0.003703 |
|
||
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | -0.010329 |
|
||
| 5 3 5 3 | 1 1 1 1 | 41 34 | (-) 854 | 0.008614 |
|
||
| 5 3 5 3 | 1 3 1 1 | 41 36 | (+) 856 | -0.003482 |
|
||
| 5 3 5 3 | 1 3 1 1 | 41 36 | (-) 856 | 0.003703 |
|
||
| 5 5 5 5 | 2 1 1 1 | 42 41 | (-) 902 | -0.010282 |
|
||
| 5 5 5 5 | 4 1 1 1 | 44 41 | (-) 987 | -0.003054 |
|
||
| 5 5 5 5 | 5 1 1 1 | 45 41 | (-) 1031 | 0.007455 |
|
||
| 1 2 2 1 | 3 1 1 2 | 17 8 | (-) 1629 | 0.003397 |
|
||
| 4 2 3 1 | 1 1 1 2 | 28 8 | (+) 1871 | 0.003173 |
|
||
| 4 2 3 1 | 1 1 1 2 | 28 8 | (-) 1871 | 0.003397 |
|
||
| 6 2 5 1 | 1 1 1 2 | 31 8 | (+) 1958 | 0.004939 |
|
||
| 6 2 5 1 | 1 1 1 2 | 31 8 | (-) 1958 | 0.004770 |
|
||
| 6 2 5 1 | 2 1 1 2 | 32 8 | (-) 1989 | -0.004450 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.003789 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.005526 |
|
||
| 6 1 5 2 | 2 1 1 1 | 32 15 | (+) 1996 | 0.005364 |
|
||
| 6 1 5 2 | 2 1 1 1 | 32 15 | (-) 1996 | -0.004397 |
|
||
| 6 1 5 2 | 3 1 1 1 | 33 15 | (+) 2028 | 0.002998 |
|
||
| 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | 0.002872 |
|
||
| 6 6 5 5 | 2 1 1 1 | 32 31 | (-) 2012 | -0.003895 |
|
||
| 4 3 2 1 | 1 1 1 2 | 15 8 | (+) 2339 | 0.003173 |
|
||
| 4 3 2 1 | 1 1 1 2 | 15 8 | (-) 2339 | 0.003397 |
|
||
| 1 3 3 1 | 3 1 1 2 | 20 8 | (-) 2424 | -0.003397 |
|
||
| 7 3 5 1 | 1 1 1 2 | 31 8 | (+) 2699 | 0.004939 |
|
||
| 7 3 5 1 | 1 1 1 2 | 31 8 | (-) 2699 | 0.004770 |
|
||
| 7 3 5 1 | 2 1 1 2 | 32 8 | (-) 2730 | -0.004450 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.003789 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.005526 |
|
||
| 7 1 5 3 | 2 1 1 1 | 32 18 | (+) 2740 | 0.005364 |
|
||
| 7 1 5 3 | 2 1 1 1 | 32 18 | (-) 2740 | -0.004397 |
|
||
| 7 1 5 3 | 3 1 1 1 | 33 18 | (+) 2772 | 0.002998 |
|
||
| 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | 0.002872 |
|
||
| 7 7 5 5 | 2 1 1 1 | 32 31 | (-) 2753 | -0.003895 |
|
||
| 5 5 1 1 | 6 1 2 1 | 20 1 | (+) 3434 | 0.003032 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 3378 | -0.006305 |
|
||
| 5 5 1 1 | 5 1 2 2 | 19 15 | (-) 3429 | 0.005568 |
|
||
| 5 5 1 1 | 6 1 2 2 | 20 15 | (-) 3448 | 0.004389 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.003690 |
|
||
| 6 5 2 1 | 2 1 1 1 | 30 1 | (-) 3679 | -0.004755 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.004074 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.008029 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | (+) 3693 | -0.006724 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | (-) 3693 | -0.010171 |
|
||
| 6 5 2 1 | 3 1 1 2 | 31 15 | (+) 3723 | -0.003628 |
|
||
| 6 5 2 1 | 3 1 1 2 | 31 15 | (-) 3723 | -0.003602 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.003690 |
|
||
| 7 5 3 1 | 2 1 1 1 | 38 1 | (-) 3947 | -0.004755 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.004074 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.008029 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | (+) 3961 | -0.006724 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | (-) 3961 | -0.010171 |
|
||
| 7 5 3 1 | 3 1 1 2 | 39 15 | (+) 3999 | -0.003628 |
|
||
| 7 5 3 1 | 3 1 1 2 | 39 15 | (-) 3999 | -0.003602 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.005452 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | (-) 4293 | -0.004546 |
|
||
| 1 5 5 1 | 4 1 1 2 | 48 15 | (-) 4386 | -0.004793 |
|
||
| 1 5 5 1 | 5 1 1 2 | 49 15 | (-) 4434 | -0.004609 |
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.005501 |
|
||
| 1 5 5 1 | 1 5 1 2 | 45 19 | (-) 4252 | -0.005643 |
|
||
| 1 5 5 1 | 1 6 1 2 | 45 20 | (-) 4253 | -0.004243 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.006955 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.008817 |
|
||
| 1 6 5 2 | 1 3 1 1 | 45 31 | (-) 4264 | 0.003021 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.006955 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.008817 |
|
||
| 1 7 5 3 | 1 3 1 1 | 45 39 | (-) 4272 | 0.003021 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.003890 |
|
||
| 1 1 5 5 | 4 1 1 1 | 48 45 | (-) 4416 | -0.004781 |
|
||
| 1 1 5 5 | 5 1 1 1 | 49 45 | (-) 4464 | -0.004553 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.004767 |
|
||
| 5 6 2 1 | 1 2 1 2 | 17 10 | (-) 5042 | 0.004895 |
|
||
| 2 5 5 2 | 2 1 1 1 | 35 17 | (-) 5508 | 0.003263 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.004767 |
|
||
| 5 7 3 1 | 1 2 1 2 | 20 10 | (-) 5916 | 0.004895 |
|
||
| 3 5 5 3 | 2 1 1 1 | 35 20 | (-) 6331 | 0.003263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.199502
|
||
|
||
|
||
Printed all double excitations greater than 0.002821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3647 % / 0.8732 %
|
||
|
||
||T1||/||T2|| : 8.9324
|
||
|
||
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 | | 0.726460 |
|
||
| 1 1 | 2 2 | 15 | | -0.341421 |
|
||
| 5 5 | 1 1 | 41 | | -0.577962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.031526 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.024191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198758
|
||
|
||
|
||
Printed all double excitations greater than 0.022251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3828 % / 0.9562 %
|
||
|
||
||T1||/||T2|| : 8.5838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.909184 |
|
||
| 5 5 | 1 1 | 41 | | -0.357393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.025385 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.031884 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.025026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023143
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6472158423 17.6116389508
|
||
2 0.7060180728 19.2117290374
|
||
3 1.0005669637 27.2268120779
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.580877053435799
|
||
@@ 2 2 -106.522074822934258
|
||
@@ 2 3 -106.227525931974895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0582 %
|
||
|
||
Double Excitation Contribution : 2.9418 %
|
||
|
||
||T1||/||T2|| : 5.7440
|
||
|
||
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 | | 0.974368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.036368 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.037696 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045175 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.051460 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.044952 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.039355 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.043604 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.047947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.197036
|
||
|
||
Printed all double excitations greater than 0.034303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5106 %
|
||
|
||
Double Excitation Contribution : 3.4894 %
|
||
|
||
||T1||/||T2|| : 5.2591
|
||
|
||
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 | | 0.977162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.078701 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.043460 |
|
||
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.037624 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.045267 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.039258 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.043304 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.039607 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196480
|
||
|
||
Printed all double excitations greater than 0.037360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8085 %
|
||
|
||
Double Excitation Contribution : 3.1915 %
|
||
|
||
||T1||/||T2|| : 5.5075
|
||
|
||
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 | | 0.972836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.051564 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.063493 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.051049 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.045881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196783
|
||
|
||
Printed all double excitations greater than 0.035730
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5616697491 15.2838113406
|
||
2 0.6916742720 18.8214143636
|
||
3 0.9849422758 26.8016426923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.666423146654125
|
||
@@ 2 2 -106.536418623701991
|
||
@@ 2 3 -106.243150619875621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1602 % / 0.4872 %
|
||
|
||
||T1||/||T2|| : 12.3880
|
||
|
||
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 | | 0.954034 |
|
||
| 6 5 | 2 1 | 32 | | -0.244442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.017825 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.018603 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.017321 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019788 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.018414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199352
|
||
|
||
|
||
Printed all double excitations greater than 0.016092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2849 % / 0.7607 %
|
||
|
||
||T1||/||T2|| : 9.7285
|
||
|
||
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 | | 0.978601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.023548 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.021227 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.022289 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.021497 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.021688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3384 % / 0.7300 %
|
||
|
||
||T1||/||T2|| : 9.6227
|
||
|
||
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 | | 0.950950 |
|
||
| 6 5 | 2 1 | 32 | | -0.228277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.021954 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.026593 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (+) 790 | -0.020728 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.024656 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.022120 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.022154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198929
|
||
|
||
|
||
Printed all double excitations greater than 0.020673
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6472158423 17.6116389508
|
||
2 0.7060180728 19.2117290374
|
||
3 1.0005669637 27.2268120779
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.580877053435813
|
||
@@ 3 2 -106.522074822934201
|
||
@@ 3 3 -106.227525931974910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0582 %
|
||
|
||
Double Excitation Contribution : 2.9418 %
|
||
|
||
||T1||/||T2|| : 5.7440
|
||
|
||
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 | | 0.974368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.036368 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.037696 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045175 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.039355 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.043604 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.051460 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.044952 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.047947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.197036
|
||
|
||
Printed all double excitations greater than 0.034303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5106 %
|
||
|
||
Double Excitation Contribution : 3.4894 %
|
||
|
||
||T1||/||T2|| : 5.2591
|
||
|
||
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 | | 0.977162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.078701 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.043460 |
|
||
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.037624 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.045267 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.039607 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.043489 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.039258 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196480
|
||
|
||
Printed all double excitations greater than 0.037360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8085 %
|
||
|
||
Double Excitation Contribution : 3.1915 %
|
||
|
||
||T1||/||T2|| : 5.5075
|
||
|
||
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 | | 0.972836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.063493 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.045881 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.051564 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.051049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196783
|
||
|
||
Printed all double excitations greater than 0.035730
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5616697491 15.2838113406
|
||
2 0.6916742720 18.8214143636
|
||
3 0.9849422758 26.8016426923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.666423146654154
|
||
@@ 3 2 -106.536418623701934
|
||
@@ 3 3 -106.243150619875635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1602 % / 0.4872 %
|
||
|
||
||T1||/||T2|| : 12.3880
|
||
|
||
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 | | 0.954034 |
|
||
| 7 5 | 2 1 | 32 | | -0.244442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.017825 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.017321 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019788 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.018603 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.018414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199352
|
||
|
||
|
||
Printed all double excitations greater than 0.016092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2849 % / 0.7607 %
|
||
|
||
||T1||/||T2|| : 9.7285
|
||
|
||
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 | | 0.978601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.023548 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.021227 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.022289 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.021688 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.021497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3384 % / 0.7300 %
|
||
|
||
||T1||/||T2|| : 9.6227
|
||
|
||
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 | | 0.950950 |
|
||
| 7 5 | 2 1 | 32 | | -0.228277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.026593 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.022120 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.022154 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.021954 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.024656 |
|
||
| 4 1 1 2 | 3 9 1 1 | 3 23 | (+) 2561 | 0.020728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198929
|
||
|
||
|
||
Printed all double excitations greater than 0.020673
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9965474276 27.1174349351
|
||
2 1.0006074054 27.2279125511
|
||
3 1.2354731078 33.6189334185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.231545468135707
|
||
@@ 4 2 -106.227485490326472
|
||
@@ 4 3 -105.992619787867511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0103 %
|
||
|
||
Double Excitation Contribution : 2.9897 %
|
||
|
||
||T1||/||T2|| : 5.6963
|
||
|
||
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 | | 0.694981 |
|
||
| 3 2 | 1 1 | 7 | | 0.694981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044548 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041052 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.038760 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.038760 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041052 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.196988
|
||
|
||
Printed all double excitations greater than 0.034582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0964 %
|
||
|
||
Double Excitation Contribution : 2.9036 %
|
||
|
||
||T1||/||T2|| : 5.7827
|
||
|
||
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 | | -0.695398 |
|
||
| 3 2 | 1 1 | 7 | | 0.695398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.038720 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.038720 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.038795 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.038795 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.038720 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.038720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.197075
|
||
|
||
Printed all double excitations greater than 0.034080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0539 %
|
||
|
||
Double Excitation Contribution : 2.9461 %
|
||
|
||
||T1||/||T2|| : 5.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.981350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.044874 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.036574 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.040890 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.036574 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.040890 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | 0.041590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.197032
|
||
|
||
Printed all double excitations greater than 0.034328
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9831575899 26.7530789179
|
||
2 1.0020156269 27.2662322087
|
||
3 1.2188758934 33.1673002407
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.244935305799245
|
||
@@ 4 2 -106.226077268780401
|
||
@@ 4 3 -106.009217002263455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2661 % / 0.6548 %
|
||
|
||
||T1||/||T2|| : 10.3725
|
||
|
||
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 | | 0.700982 |
|
||
| 3 2 | 1 1 | 7 | | 0.700982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.019216 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.019216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199077
|
||
|
||
|
||
Printed all double excitations greater than 0.019193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2767 % / 0.7273 %
|
||
|
||
||T1||/||T2|| : 9.9298
|
||
|
||
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 | | -0.702191 |
|
||
| 3 2 | 1 1 | 7 | | 0.702191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.021341 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.021341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.020040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2017 % / 0.6184 %
|
||
|
||
||T1||/||T2|| : 10.9972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.989843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.019162 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.020318 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.020318 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.020614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199178
|
||
|
||
|
||
Printed all double excitations greater than 0.018112
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6839500153 18.6112266461
|
||
2 0.7218360340 19.6421576578
|
||
3 0.7895554993 21.4848980459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.544142880430428
|
||
@@ 5 2 -106.506256861705410
|
||
@@ 5 3 -106.438537396428330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9203 %
|
||
|
||
Double Excitation Contribution : 3.0797 %
|
||
|
||
||T1||/||T2|| : 5.6099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.940956 |
|
||
| 5 1 | 1 2 | 15 | | 0.234045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.036673 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.039534 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.039534 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.039472 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.087190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.196896
|
||
|
||
Printed all double excitations greater than 0.035098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3098 %
|
||
|
||
Double Excitation Contribution : 3.6902 %
|
||
|
||
||T1||/||T2|| : 5.1087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.211505 |
|
||
| 1 5 | 2 1 | 46 | | 0.501894 |
|
||
| 5 1 | 1 2 | 15 | | 0.813030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049270 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.050586 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.077072 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.042320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196275
|
||
|
||
Printed all double excitations greater than 0.038420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1931 %
|
||
|
||
Double Excitation Contribution : 3.8069 %
|
||
|
||
||T1||/||T2|| : 5.0267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.845281 |
|
||
| 5 1 | 1 2 | 15 | | -0.468584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.042865 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.042777 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.042777 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.042865 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.074226 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.046161 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.042592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.196156
|
||
|
||
Printed all double excitations greater than 0.039023
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6206237573 16.8880315094
|
||
2 0.7051489114 19.1880779542
|
||
3 0.7818862455 21.2762070358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.607469138418580
|
||
@@ 5 2 -106.522943984274477
|
||
@@ 5 3 -106.446206650169955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1400 % / 0.3704 %
|
||
|
||
||T1||/||T2|| : 13.9616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.850949 |
|
||
| 5 1 | 1 2 | 15 | | 0.468761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.014429 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.014429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.199489
|
||
|
||
|
||
Printed all double excitations greater than 0.014288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2622 % / 0.7409 %
|
||
|
||
||T1||/||T2|| : 9.9341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.469420 |
|
||
| 1 5 | 2 1 | 46 | | 0.585841 |
|
||
| 5 1 | 1 2 | 15 | | 0.647431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.026188 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.024335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198994
|
||
|
||
|
||
Printed all double excitations greater than 0.020031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6319 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3870 % / 0.9812 %
|
||
|
||
||T1||/||T2|| : 8.4907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.787202 |
|
||
| 5 1 | 1 2 | 15 | | -0.569627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.028122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198627
|
||
|
||
|
||
Printed all double excitations greater than 0.023393
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6367081390 17.3257097994
|
||
2 0.6769710973 18.4213206281
|
||
3 1.0458463127 28.4589258393
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.591384756724878
|
||
@@ 6 2 -106.551121798389829
|
||
@@ 6 3 -106.182246583011164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6538 %
|
||
|
||
Double Excitation Contribution : 3.3462 %
|
||
|
||
||T1||/||T2|| : 5.3744
|
||
|
||
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 | | 0.413451 |
|
||
| 6 1 | 1 2 | 9 | | 0.876087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.042732 |
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.037340 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.038849 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.052155 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.049829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.196625
|
||
|
||
Printed all double excitations greater than 0.036585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1323 %
|
||
|
||
Double Excitation Contribution : 2.8677 %
|
||
|
||
||T1||/||T2|| : 5.8199
|
||
|
||
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 | | 0.892761 |
|
||
| 6 1 | 1 2 | 9 | | -0.395833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.039249 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.037299 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.037617 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.039713 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.051710 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.036025 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.047675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197111
|
||
|
||
Printed all double excitations greater than 0.033868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2380 %
|
||
|
||
Double Excitation Contribution : 3.7620 %
|
||
|
||
||T1||/||T2|| : 5.0578
|
||
|
||
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 | | 0.968109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.061848 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054032 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.075132 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.056321 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.053571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.196202
|
||
|
||
Printed all double excitations greater than 0.038792
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5931811886 16.1412812287
|
||
2 0.6685906886 18.1932781055
|
||
3 1.0346158658 28.1533298338
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.634911707120622
|
||
@@ 6 2 -106.559502207151226
|
||
@@ 6 3 -106.193477029912216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2134 % / 0.5858 %
|
||
|
||
||T1||/||T2|| : 11.1411
|
||
|
||
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 | | 0.246097 |
|
||
| 6 1 | 1 2 | 9 | | 0.931198 |
|
||
| 6 1 | 2 2 | 10 | | -0.240813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.019632 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.018396 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.018009 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.021271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2093 % / 0.6383 %
|
||
|
||
||T1||/||T2|| : 10.8154
|
||
|
||
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 | | 0.960508 |
|
||
| 6 1 | 1 2 | 9 | | -0.224689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.020727 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.019199 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.019499 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.020870 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.027336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199151
|
||
|
||
|
||
Printed all double excitations greater than 0.018414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3756 % / 0.8532 %
|
||
|
||
||T1||/||T2|| : 8.9655
|
||
|
||
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 | | 0.937606 |
|
||
| 6 1 | 2 2 | 10 | | -0.285532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030409 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.025897 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.028346 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (+) 3044 | 0.024788 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.027246 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.025691 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.024199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6367081390 17.3257097994
|
||
2 0.6769710973 18.4213206281
|
||
3 1.0458463127 28.4589258393
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.591384756724892
|
||
@@ 7 2 -106.551121798389786
|
||
@@ 7 3 -106.182246583011164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6538 %
|
||
|
||
Double Excitation Contribution : 3.3462 %
|
||
|
||
||T1||/||T2|| : 5.3744
|
||
|
||
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 | | 0.413451 |
|
||
| 7 1 | 1 2 | 9 | | 0.876087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.038849 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.042732 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.037340 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.052155 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.049829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.196625
|
||
|
||
Printed all double excitations greater than 0.036585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1323 %
|
||
|
||
Double Excitation Contribution : 2.8677 %
|
||
|
||
||T1||/||T2|| : 5.8199
|
||
|
||
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 | | 0.892761 |
|
||
| 7 1 | 1 2 | 9 | | -0.395833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.039713 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.037617 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.051710 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.037299 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.039249 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.036025 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.047675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197111
|
||
|
||
Printed all double excitations greater than 0.033868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2380 %
|
||
|
||
Double Excitation Contribution : 3.7620 %
|
||
|
||
||T1||/||T2|| : 5.0578
|
||
|
||
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 | | 0.968109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.056321 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.053571 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054032 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.061848 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.075132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.196202
|
||
|
||
Printed all double excitations greater than 0.038792
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5931811886 16.1412812287
|
||
2 0.6685906886 18.1932781055
|
||
3 1.0346158658 28.1533298338
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.634911707120636
|
||
@@ 7 2 -106.559502207151169
|
||
@@ 7 3 -106.193477029912188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2134 % / 0.5858 %
|
||
|
||
||T1||/||T2|| : 11.1411
|
||
|
||
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 | | 0.246097 |
|
||
| 7 1 | 1 2 | 9 | | 0.931198 |
|
||
| 7 1 | 2 2 | 10 | | -0.240813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.018396 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.019632 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.018009 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.021271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2093 % / 0.6383 %
|
||
|
||
||T1||/||T2|| : 10.8154
|
||
|
||
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 | | 0.960508 |
|
||
| 7 1 | 1 2 | 9 | | -0.224689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.020870 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.019499 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.019199 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.020727 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.027336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199151
|
||
|
||
|
||
Printed all double excitations greater than 0.018414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3756 % / 0.8532 %
|
||
|
||
||T1||/||T2|| : 8.9655
|
||
|
||
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 | | 0.937606 |
|
||
| 7 1 | 2 2 | 10 | | -0.285532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (+) 4126 | 0.024788 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.027246 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.025691 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.024199 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.025897 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030409 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.028346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9223915090 25.0995497424
|
||
2 0.9252320868 25.1768457986
|
||
3 1.2084522890 32.8836595351
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.305701386744346
|
||
@@ 8 2 -106.302860808856238
|
||
@@ 8 3 -106.019640606717033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5313 %
|
||
|
||
Double Excitation Contribution : 2.4687 %
|
||
|
||
||T1||/||T2|| : 6.2855
|
||
|
||
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 | | -0.675299 |
|
||
| 7 2 | 1 1 | 7 | | 0.675299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.035831 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.035831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.197516
|
||
|
||
Printed all double excitations greater than 0.031424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2632 %
|
||
|
||
Double Excitation Contribution : 2.7368 %
|
||
|
||
||T1||/||T2|| : 5.9615
|
||
|
||
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 | | 0.678145 |
|
||
| 7 2 | 1 1 | 7 | | 0.678145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.036383 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.036383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.197244
|
||
|
||
Printed all double excitations greater than 0.033086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4826 %
|
||
|
||
Double Excitation Contribution : 2.5174 %
|
||
|
||
||T1||/||T2|| : 6.2228
|
||
|
||
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 | | 0.985295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.035823 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.040506 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.035823 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.040506 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.043105 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.033524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.197467
|
||
|
||
Printed all double excitations greater than 0.031733
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8959984469 24.3813579897
|
||
2 0.9228912603 25.1131486671
|
||
3 1.1882918319 32.3350655908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.332094448823113
|
||
@@ 8 2 -106.305201635440199
|
||
@@ 8 3 -106.039801063828492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2161 % / 0.5235 %
|
||
|
||
||T1||/||T2|| : 11.5851
|
||
|
||
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 | | 0.669438 |
|
||
| 6 3 | 2 1 | 16 | | -0.205656 |
|
||
| 7 2 | 1 1 | 7 | | 0.669438 |
|
||
| 7 2 | 2 1 | 8 | | -0.205656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004535 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.003523 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003544 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004319 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003743 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004319 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003544 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004535 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011316 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.003523 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007374 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004364 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.003561 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003441 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008277 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005089 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004345 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003798 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006391 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004927 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005156 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006841 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004654 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010827 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.003441 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005863 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006291 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.004300 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.003577 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003599 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004364 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.003561 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003441 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004654 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004345 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003798 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006391 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004927 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008277 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005089 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005156 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006841 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010827 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.003441 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006291 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.004300 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | -0.003577 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005863 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003599 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005302 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004596 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004093 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004408 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.006117 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005041 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016699 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005842 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006733 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.011349 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.013196 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.008583 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.011033 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014430 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004756 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007033 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003512 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005742 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.007296 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006344 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007037 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004171 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.013040 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.007123 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003789 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006526 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005035 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003932 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005055 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004235 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005035 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005302 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004596 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004093 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004408 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.006117 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005041 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011316 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014430 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004756 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007374 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007033 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.011349 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.013196 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.008583 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.011033 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.003512 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016699 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005842 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006733 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.013040 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005742 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.007296 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006344 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007037 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004171 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007123 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.003789 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006526 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003932 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005055 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004235 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.003440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2569 % / 0.6579 %
|
||
|
||
||T1||/||T2|| : 10.4071
|
||
|
||
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 | | 0.680568 |
|
||
| 7 2 | 1 1 | 7 | | -0.680568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004305 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004496 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.004120 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.003853 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.003879 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003881 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004541 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | -0.004060 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.004417 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004541 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003881 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004305 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004496 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011789 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.003853 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.008093 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004120 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.003879 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004500 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.006695 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005088 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.014495 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007026 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.006982 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006695 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005088 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | -0.005823 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004510 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.010743 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.010064 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005823 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008109 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.011285 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.005133 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.006379 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | 0.004441 |
|
||
| 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.004211 |
|
||
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.005133 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003849 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004500 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.014495 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | -0.007026 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006982 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006695 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.005088 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.006695 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | -0.005088 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.010064 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.008109 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004510 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | 0.004211 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.005133 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.011285 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006379 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.004441 |
|
||
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.005133 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003849 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.005570 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | -0.004803 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004305 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004496 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.006390 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.005256 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.017504 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.006050 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | -0.007020 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.011992 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.014098 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.008963 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.011612 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.015766 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005784 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | -0.007434 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005909 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007551 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.006639 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.007398 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004311 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.013859 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.007617 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.003879 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006722 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005345 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004340 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005403 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004637 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005345 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005570 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004803 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004305 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004496 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.006390 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005256 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011789 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015766 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005784 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.008093 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007434 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.011992 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.014098 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.008963 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.011612 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017504 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006050 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007020 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.013859 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005909 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.007551 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006639 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007398 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004311 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007617 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.003879 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006722 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004340 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005403 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004637 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.004060 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.199083
|
||
|
||
|
||
Printed all double excitations greater than 0.003826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1567 % / 0.5319 %
|
||
|
||
||T1||/||T2|| : 12.0092
|
||
|
||
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 | | 0.986315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.017477 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.019754 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.017477 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.019754 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.018053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199310
|
||
|
||
|
||
Printed all double excitations greater than 0.016597
|
||
|
||
|
||
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 : -107.2280928957058421
|
||
Iter. 1: Coupled cluster CCSD energy : -107.2362558957243976
|
||
Iter. 2: Coupled cluster CCSD energy : -107.2398866736023848
|
||
Iter. 3: Coupled cluster CCSD energy : -107.2398404147805877
|
||
Iter. 4: Coupled cluster CCSD energy : -107.2398442232822049
|
||
Iter. 5: Coupled cluster CCSD energy : -107.2398487637732529
|
||
Iter. 6: Coupled cluster CCSD energy : -107.2398484465211226
|
||
Iter. 7: Coupled cluster CCSD energy : -107.2398485530909085
|
||
Iter. 8: Coupled cluster CCSD energy : -107.2398485555943921
|
||
|
||
CCSD energy converged to within 0.10D-07 is -107.239848555594
|
||
Final 2-norm of the CC vector function: 1.03030007D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.9296163123
|
||
|
||
Total RSTAR energy: -107.2280928957
|
||
|
||
Total CCSD energy: -107.2398485556
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7141160755 19.4320869021
|
||
2 0.7370070736 20.0549826439
|
||
3 0.8154261051 22.1888730397
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.525732480051545
|
||
@@ 1 2 -106.502841482039955
|
||
@@ 1 3 -106.424422450529818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0120 %
|
||
|
||
Double Excitation Contribution : 3.9880 %
|
||
|
||
||T1||/||T2|| : 4.9066
|
||
|
||
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 | | -0.343048 |
|
||
| 1 1 | 2 2 | 15 | | 0.268768 |
|
||
| 5 5 | 1 1 | 41 | | 0.870369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046356 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.043961 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.059347 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.043573 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.043573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195971
|
||
|
||
Printed all double excitations greater than 0.039940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9248 %
|
||
|
||
Double Excitation Contribution : 4.0752 %
|
||
|
||
||T1||/||T2|| : 4.8516
|
||
|
||
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 | | 0.899534 |
|
||
| 5 5 | 1 1 | 41 | | 0.347939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060714 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.074524 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.040958 |
|
||
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.040496 |
|
||
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.040496 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.195882
|
||
|
||
Printed all double excitations greater than 0.040374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3372 %
|
||
|
||
Double Excitation Contribution : 4.6628 %
|
||
|
||
||T1||/||T2|| : 4.5218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.923852 |
|
||
| 5 5 | 1 1 | 41 | | -0.238966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.084866 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.052614 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.049276 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.045640 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.049271 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.045640 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.049271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.195282
|
||
|
||
Printed all double excitations greater than 0.043187
|
||
|
||
--------------------------
|
||
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 0.6262898266 17.0422130990
|
||
2 0.7070542152 19.2399239075
|
||
3 0.7997650058 21.7627128510
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.613558728971071
|
||
@@ 1 2 -106.532794340380406
|
||
@@ 1 3 -106.440083549776773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1875 % / 0.4448 %
|
||
|
||
||T1||/||T2|| : 12.5369
|
||
|
||
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 | | 0.652835 |
|
||
| 5 5 | 1 1 | 41 | | 0.707391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.018118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.199367
|
||
|
||
|
||
Printed all double excitations greater than 0.015902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3255 % / 1.0557 %
|
||
|
||
||T1||/||T2|| : 8.4497
|
||
|
||
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 | | 0.719841 |
|
||
| 1 1 | 2 2 | 15 | | -0.366972 |
|
||
| 5 5 | 1 1 | 41 | | -0.569119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.036013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198614
|
||
|
||
|
||
Printed all double excitations greater than 0.023505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3175 % / 1.1349 %
|
||
|
||
||T1||/||T2|| : 8.2374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.896993 |
|
||
| 5 5 | 1 1 | 41 | | -0.378258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.026153 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.039236 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | (-) 4308 | 0.024537 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | (-) 4316 | 0.024537 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.026909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198542
|
||
|
||
|
||
Printed all double excitations greater than 0.024103
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6446295999 17.5412637150
|
||
2 0.7032639409 19.1367852981
|
||
3 0.9971275616 27.1332211847
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.595218955730616
|
||
@@ 2 2 -106.536584614649556
|
||
@@ 2 3 -106.242720994007215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9947 %
|
||
|
||
Double Excitation Contribution : 4.0053 %
|
||
|
||
||T1||/||T2|| : 4.8956
|
||
|
||
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 | | 0.968106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.043055 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.045299 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.056427 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.062444 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051879 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.042491 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047488 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195954
|
||
|
||
Printed all double excitations greater than 0.040027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6589 %
|
||
|
||
Double Excitation Contribution : 4.3411 %
|
||
|
||
||T1||/||T2|| : 4.6942
|
||
|
||
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 | | 0.972235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.090235 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.052028 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.042364 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.042993 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.048331 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.043763 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.195611
|
||
|
||
Printed all double excitations greater than 0.041671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8619 %
|
||
|
||
Double Excitation Contribution : 4.1381 %
|
||
|
||
||T1||/||T2|| : 4.8131
|
||
|
||
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 | | 0.968165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.057256 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.061222 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.046441 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.051605 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044682 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.041597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.195818
|
||
|
||
Printed all double excitations greater than 0.040684
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5603123497 15.2468746251
|
||
2 0.6885926421 18.7375589481
|
||
3 0.9816729218 26.7126790438
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.679536205901812
|
||
@@ 2 2 -106.551255913504207
|
||
@@ 2 3 -106.258175633786621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1450 % / 0.6718 %
|
||
|
||
||T1||/||T2|| : 11.0189
|
||
|
||
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 | | 0.951364 |
|
||
| 6 5 | 2 1 | 32 | | -0.245680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021368 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.020320 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.020021 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.022708 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.022532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199181
|
||
|
||
|
||
Printed all double excitations greater than 0.018076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2709 % / 0.9856 %
|
||
|
||
||T1||/||T2|| : 8.8650
|
||
|
||
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 | | 0.976286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.027870 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.026784 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.026478 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.022638 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.024195 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.024296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198740
|
||
|
||
|
||
Printed all double excitations greater than 0.022418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3162 % / 0.9532 %
|
||
|
||
||T1||/||T2|| : 8.8191
|
||
|
||
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 | | 0.952638 |
|
||
| 6 5 | 2 1 | 32 | | -0.219869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.022746 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.025127 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023075 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.026146 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.030164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022534
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6446295999 17.5412637150
|
||
2 0.7032639409 19.1367852981
|
||
3 0.9971275616 27.1332211847
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.595218955730630
|
||
@@ 3 2 -106.536584614649556
|
||
@@ 3 3 -106.242720994007215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9947 %
|
||
|
||
Double Excitation Contribution : 4.0053 %
|
||
|
||
||T1||/||T2|| : 4.8956
|
||
|
||
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 | | 0.968106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.043055 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.045299 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.056427 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.042491 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047488 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.062444 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051879 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195954
|
||
|
||
Printed all double excitations greater than 0.040027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6589 %
|
||
|
||
Double Excitation Contribution : 4.3411 %
|
||
|
||
||T1||/||T2|| : 4.6942
|
||
|
||
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 | | 0.972235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.090235 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.052028 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.042364 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.043763 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.048462 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.042993 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.195611
|
||
|
||
Printed all double excitations greater than 0.041671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8619 %
|
||
|
||
Double Excitation Contribution : 4.1381 %
|
||
|
||
||T1||/||T2|| : 4.8131
|
||
|
||
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 | | 0.968165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.061222 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.051605 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.057256 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.046441 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044682 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.041597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.195818
|
||
|
||
Printed all double excitations greater than 0.040684
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5603123497 15.2468746251
|
||
2 0.6885926421 18.7375589481
|
||
3 0.9816729218 26.7126790438
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.679536205901826
|
||
@@ 3 2 -106.551255913504207
|
||
@@ 3 3 -106.258175633786635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1450 % / 0.6718 %
|
||
|
||
||T1||/||T2|| : 11.0189
|
||
|
||
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 | | 0.951364 |
|
||
| 7 5 | 2 1 | 32 | | -0.245680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021368 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.020021 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.022708 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.020320 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.022532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199181
|
||
|
||
|
||
Printed all double excitations greater than 0.018076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2709 % / 0.9856 %
|
||
|
||
||T1||/||T2|| : 8.8650
|
||
|
||
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 | | 0.976286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.027870 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.026784 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.026478 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.024296 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.022638 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.024195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198740
|
||
|
||
|
||
Printed all double excitations greater than 0.022418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3162 % / 0.9532 %
|
||
|
||
||T1||/||T2|| : 8.8191
|
||
|
||
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 | | 0.952638 |
|
||
| 7 5 | 2 1 | 32 | | -0.219869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.025127 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.026146 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.022746 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023075 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.030164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022534
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.9915546734 26.9815751832
|
||
2 0.9946150206 27.0648514653
|
||
3 1.2191019382 33.1734512318
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.248293882189543
|
||
@@ 4 2 -106.245233535039262
|
||
@@ 4 3 -106.020746617382017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1355 %
|
||
|
||
Double Excitation Contribution : 3.8645 %
|
||
|
||
||T1||/||T2|| : 4.9877
|
||
|
||
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 | | 0.691782 |
|
||
| 3 2 | 1 1 | 7 | | 0.691782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043559 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.040308 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.042539 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.042539 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.040308 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.196097
|
||
|
||
Printed all double excitations greater than 0.039317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0783 %
|
||
|
||
Double Excitation Contribution : 3.9217 %
|
||
|
||
||T1||/||T2|| : 4.9497
|
||
|
||
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 | | -0.691646 |
|
||
| 3 2 | 1 1 | 7 | | 0.691646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.042060 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.042060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196039
|
||
|
||
Printed all double excitations greater than 0.039606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1998 %
|
||
|
||
Double Excitation Contribution : 13.8002 %
|
||
|
||
||T1||/||T2|| : 2.4993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.925787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.186279 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.198988 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.086781 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.086781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.185688
|
||
|
||
Printed all double excitations greater than 0.074297
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.9778697794 26.6091902755
|
||
2 0.9961930932 27.1077930057
|
||
3 1.2109889593 32.9526858455
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.261978776159040
|
||
@@ 4 2 -106.243655462419895
|
||
@@ 4 3 -106.028859596296158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2612 % / 0.8927 %
|
||
|
||
||T1||/||T2|| : 9.2556
|
||
|
||
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 | | 0.700155 |
|
||
| 3 2 | 1 1 | 7 | | 0.700155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021937 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2686 % / 0.9843 %
|
||
|
||
||T1||/||T2|| : 8.8779
|
||
|
||
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 | | -0.701212 |
|
||
| 3 2 | 1 1 | 7 | | 0.701212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008134 |
|
||
| 3 2 1 1 | 1 1 2 1 | 8 1 | (-) 8 | -0.005245 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005485 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 8 | (-) 267 | -0.005245 |
|
||
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004787 |
|
||
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.004787 |
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007515 |
|
||
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.004807 |
|
||
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005160 |
|
||
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005729 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007515 |
|
||
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005729 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006316 |
|
||
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010386 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005899 |
|
||
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.011024 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.014421 |
|
||
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011557 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007515 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005729 |
|
||
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004807 |
|
||
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005160 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007515 |
|
||
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005729 |
|
||
| 4 1 2 2 | 3 6 1 1 | 17 20 | (-) 739 | -0.004684 |
|
||
| 1 1 3 2 | 11 1 1 1 | 28 15 | (-) 560 | 0.004684 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.009225 |
|
||
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.012625 |
|
||
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.006234 |
|
||
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006708 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006316 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.010386 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.014421 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005899 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.011024 |
|
||
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.011557 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.009225 |
|
||
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.012625 |
|
||
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006708 |
|
||
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006234 |
|
||
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005750 |
|
||
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005352 |
|
||
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005433 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.004681 |
|
||
| 4 1 1 1 | 1 2 2 2 | 4 15 | (-) 1770 | 0.004575 |
|
||
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005750 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006573 |
|
||
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | 0.005124 |
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020440 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005551 |
|
||
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006967 |
|
||
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005750 |
|
||
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005352 |
|
||
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006492 |
|
||
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007684 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016799 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.012608 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021956 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010512 |
|
||
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.011000 |
|
||
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.005352 |
|
||
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.006002 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007245 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.009123 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009451 |
|
||
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007775 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.014157 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.020037 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007838 |
|
||
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.011714 |
|
||
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.004847 |
|
||
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007693 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.012608 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.021956 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010512 |
|
||
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011000 |
|
||
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005352 |
|
||
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.006002 |
|
||
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006492 |
|
||
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.007684 |
|
||
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005433 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.007245 |
|
||
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.009123 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014157 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020037 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.007838 |
|
||
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011714 |
|
||
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004847 |
|
||
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007693 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005551 |
|
||
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006967 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004681 |
|
||
| 2 2 3 2 | 1 5 1 1 | 14 31 | (-) 2148 | -0.004575 |
|
||
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005750 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006573 |
|
||
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.005124 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.016799 |
|
||
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007775 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020440 |
|
||
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009451 |
|
||
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.004847 |
|
||
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.004847 |
|
||
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | 0.004872 |
|
||
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.013600 |
|
||
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.012073 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004872 |
|
||
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.013600 |
|
||
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012073 |
|
||
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007108 |
|
||
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007108 |
|
||
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.004766 |
|
||
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.004905 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.004766 |
|
||
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.004905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.198743
|
||
|
||
|
||
Printed all double excitations greater than 0.004477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2169 % / 1.0097 %
|
||
|
||
||T1||/||T2|| : 8.9735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.988034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.024621 |
|
||
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.022448 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.024030 |
|
||
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.022448 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.024030 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.026338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198770
|
||
|
||
|
||
Printed all double excitations greater than 0.022151
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6811905234 18.5361370528
|
||
2 0.7202355025 19.5986049811
|
||
3 0.7914586887 21.5366864654
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.558658032181199
|
||
@@ 5 2 -106.519613053059331
|
||
@@ 5 3 -106.448389866861632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7264 %
|
||
|
||
Double Excitation Contribution : 4.2736 %
|
||
|
||
||T1||/||T2|| : 4.7328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.924883 |
|
||
| 5 1 | 1 2 | 15 | | 0.265580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.045846 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.054897 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.100844 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.041690 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.041690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.195680
|
||
|
||
Printed all double excitations greater than 0.041345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3460 %
|
||
|
||
Double Excitation Contribution : 4.6540 %
|
||
|
||
||T1||/||T2|| : 4.5262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.238261 |
|
||
| 1 5 | 2 1 | 46 | | 0.530543 |
|
||
| 5 1 | 1 2 | 15 | | 0.781191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.055683 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.055796 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.083338 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.054747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.195291
|
||
|
||
Printed all double excitations greater than 0.043146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4333 %
|
||
|
||
Double Excitation Contribution : 4.5667 %
|
||
|
||
||T1||/||T2|| : 4.5714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.819430 |
|
||
| 5 1 | 1 2 | 15 | | -0.499750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.044819 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.042782 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.042782 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.044819 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.086768 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.046998 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.047381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.195380
|
||
|
||
Printed all double excitations greater than 0.042740
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6193445948 16.8532237262
|
||
2 0.7038657388 19.1531610515
|
||
3 0.7842229329 21.3397915341
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.620503960839088
|
||
@@ 5 2 -106.535982816765184
|
||
@@ 5 3 -106.455625622670496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3528 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1303 % / 0.5169 %
|
||
|
||
||T1||/||T2|| : 12.3895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.848270 |
|
||
| 5 1 | 1 2 | 15 | | 0.472260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.016140 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.016140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.199352
|
||
|
||
|
||
Printed all double excitations greater than 0.016090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2161 % / 0.9550 %
|
||
|
||
||T1||/||T2|| : 9.1867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.466703 |
|
||
| 1 5 | 2 1 | 46 | | 0.603689 |
|
||
| 5 1 | 1 2 | 15 | | 0.631455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.027597 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.026286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198826
|
||
|
||
|
||
Printed all double excitations greater than 0.021643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3171 % / 1.1693 %
|
||
|
||
||T1||/||T2|| : 8.1410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.770380 |
|
||
| 5 1 | 1 2 | 15 | | -0.585766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.033874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024384
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6337360365 17.2448347779
|
||
2 0.6752816391 18.3753481323
|
||
3 1.0439783528 28.4080960645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.606112519057660
|
||
@@ 6 2 -106.564566916462766
|
||
@@ 6 3 -106.195870202809189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6183 %
|
||
|
||
Double Excitation Contribution : 4.3817 %
|
||
|
||
||T1||/||T2|| : 4.6714
|
||
|
||
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 | | 0.438070 |
|
||
| 6 1 | 1 2 | 9 | | 0.858368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.051319 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.044320 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065166 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.052645 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.042469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.195569
|
||
|
||
Printed all double excitations greater than 0.041865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2734 %
|
||
|
||
Double Excitation Contribution : 3.7266 %
|
||
|
||
||T1||/||T2|| : 5.0828
|
||
|
||
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 | | 0.876830 |
|
||
| 6 1 | 1 2 | 9 | | -0.417669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.042626 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.039730 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.040260 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.042906 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.052133 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.045620 |
|
||
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | -0.041877 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.054269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196238
|
||
|
||
Printed all double excitations greater than 0.038609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2649 %
|
||
|
||
Double Excitation Contribution : 4.7351 %
|
||
|
||
||T1||/||T2|| : 4.4854
|
||
|
||
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 | | 0.958794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.047678 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.054580 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.045480 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.081565 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046307 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.056880 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.052962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.195207
|
||
|
||
Printed all double excitations greater than 0.043521
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5915198627 16.0960742515
|
||
2 0.6659357564 18.1210337256
|
||
3 1.0333542531 28.1189996064
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.648328692902780
|
||
@@ 6 2 -106.573912799228310
|
||
@@ 6 3 -106.206494302483392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1890 % / 0.7612 %
|
||
|
||
||T1||/||T2|| : 10.2101
|
||
|
||
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 | | 0.256423 |
|
||
| 6 1 | 1 2 | 9 | | 0.927000 |
|
||
| 6 1 | 2 2 | 10 | | -0.243117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.022844 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.020315 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.020109 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.021177 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1772 % / 0.8992 %
|
||
|
||
||T1||/||T2|| : 9.5866
|
||
|
||
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 | | 0.957053 |
|
||
| 6 1 | 1 2 | 9 | | -0.230929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022983 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.020925 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.021440 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.023029 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.021226 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.037359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198921
|
||
|
||
|
||
Printed all double excitations greater than 0.020750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6026 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3145 % / 1.0829 %
|
||
|
||
||T1||/||T2|| : 8.4001
|
||
|
||
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 | | 0.933900 |
|
||
| 6 1 | 2 2 | 10 | | -0.291729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.027065 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.029991 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.032586 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.028919 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.026543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198598
|
||
|
||
|
||
Printed all double excitations greater than 0.023642
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6337360365 17.2448347779
|
||
2 0.6752816391 18.3753481323
|
||
3 1.0439783528 28.4080960645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.606112519057689
|
||
@@ 7 2 -106.564566916462780
|
||
@@ 7 3 -106.195870202809147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6183 %
|
||
|
||
Double Excitation Contribution : 4.3817 %
|
||
|
||
||T1||/||T2|| : 4.6714
|
||
|
||
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 | | 0.438070 |
|
||
| 7 1 | 1 2 | 9 | | 0.858368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.044320 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.051319 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065166 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.052645 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.042469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.195569
|
||
|
||
Printed all double excitations greater than 0.041865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2734 %
|
||
|
||
Double Excitation Contribution : 3.7266 %
|
||
|
||
||T1||/||T2|| : 5.0828
|
||
|
||
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 | | 0.876830 |
|
||
| 7 1 | 1 2 | 9 | | -0.417669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.042906 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.040260 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.052133 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.039730 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.042626 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.045620 |
|
||
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | -0.041877 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.054269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196238
|
||
|
||
Printed all double excitations greater than 0.038609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2649 %
|
||
|
||
Double Excitation Contribution : 4.7351 %
|
||
|
||
||T1||/||T2|| : 4.4854
|
||
|
||
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 | | 0.958794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.047678 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046307 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.056880 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.052962 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.045480 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.054580 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.081565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.195207
|
||
|
||
Printed all double excitations greater than 0.043521
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5915198627 16.0960742515
|
||
2 0.6659357564 18.1210337256
|
||
3 1.0333542531 28.1189996064
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.648328692902794
|
||
@@ 7 2 -106.573912799228296
|
||
@@ 7 3 -106.206494302483378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1890 % / 0.7612 %
|
||
|
||
||T1||/||T2|| : 10.2101
|
||
|
||
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 | | 0.256423 |
|
||
| 7 1 | 1 2 | 9 | | 0.927000 |
|
||
| 7 1 | 2 2 | 10 | | -0.243117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.020315 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.020109 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.022844 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.021177 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1772 % / 0.8992 %
|
||
|
||
||T1||/||T2|| : 9.5866
|
||
|
||
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 | | 0.957053 |
|
||
| 7 1 | 1 2 | 9 | | -0.230929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.023029 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.021440 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.020925 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022983 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.021226 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.037359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198921
|
||
|
||
|
||
Printed all double excitations greater than 0.020750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6026 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3145 % / 1.0829 %
|
||
|
||
||T1||/||T2|| : 8.4001
|
||
|
||
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 | | 0.933900 |
|
||
| 7 1 | 2 2 | 10 | | -0.291729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.032586 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.028919 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.026543 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.027065 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.029991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198598
|
||
|
||
|
||
Printed all double excitations greater than 0.023642
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.9197630832 25.0280266387
|
||
2 0.9199810344 25.0339573925
|
||
3 1.2005338103 32.6681867678
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.320085472408834
|
||
@@ 8 2 -106.319867521211350
|
||
@@ 8 3 -106.039314745344370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0290 %
|
||
|
||
Double Excitation Contribution : 2.9710 %
|
||
|
||
||T1||/||T2|| : 5.7148
|
||
|
||
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 | | -0.672326 |
|
||
| 7 2 | 1 1 | 7 | | 0.672326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.010868 |
|
||
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.007536 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011155 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008169 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.007842 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.010508 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008169 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.010878 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007356 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009899 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009899 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007356 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.010868 |
|
||
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.007536 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011155 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.007842 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.010508 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008169 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008169 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.010878 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008176 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.007626 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007269 |
|
||
| 6 3 1 1 | 2 1 2 1 | 10 1 | 1321 | -0.007457 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.007602 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018683 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.011955 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007702 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | -0.007445 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.014234 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.014427 |
|
||
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | -0.007545 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.014956 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.018683 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.011955 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.007702 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011113 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.018434 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014234 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007545 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | 1950 | 0.008012 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.009449 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.015646 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009589 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | 2048 | 0.007312 |
|
||
| 5 1 2 3 | 6 2 1 1 | 22 19 | 2053 | -0.007312 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | 2026 | -0.015646 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | 2027 | 0.009589 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011687 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008176 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.007626 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007269 |
|
||
| 7 2 1 1 | 2 1 2 1 | 10 1 | 2841 | 0.007457 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.007602 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.007702 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.014234 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014234 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.014427 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007545 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.014956 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.018683 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.011955 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018683 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.011955 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011113 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.018434 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007702 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | 0.007445 |
|
||
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | -0.007545 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | 3684 | -0.007312 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | 3584 | -0.008012 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.009449 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | 3660 | -0.015646 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | 3661 | 0.009589 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | 3695 | -0.007312 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.015646 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009589 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011687 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | 4677 | -0.007299 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.010868 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | -0.008848 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.007536 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.033934 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015155 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.012930 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008169 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.007457 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.028102 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.023794 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.026468 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009941 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.013024 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008169 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011155 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.015698 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.015228 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | 4694 | 0.008550 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.029687 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.015184 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.010878 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.015976 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | 0.010777 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009932 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007625 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | -0.010777 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | 5109 | 0.007299 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.010868 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | 0.008848 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.007536 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.026468 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009941 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.013024 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008169 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.028102 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.023794 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011155 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.033934 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015155 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.012930 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008169 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.007457 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.029687 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.015698 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.015228 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | 5126 | -0.008550 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.015184 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010878 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.015976 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009932 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.197007
|
||
|
||
Printed all double excitations greater than 0.006895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1108 %
|
||
|
||
Double Excitation Contribution : 3.8892 %
|
||
|
||
||T1||/||T2|| : 4.9711
|
||
|
||
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 | | 0.672630 |
|
||
| 7 2 | 1 1 | 7 | | 0.672630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.053076 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.053076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.196072
|
||
|
||
Printed all double excitations greater than 0.039442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3529 %
|
||
|
||
Double Excitation Contribution : 4.6471 %
|
||
|
||
||T1||/||T2|| : 4.5297
|
||
|
||
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 | | 0.974131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.045452 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.045452 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.051695 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.055694 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.055694 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.048105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195298
|
||
|
||
Printed all double excitations greater than 0.043114
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8935184223 24.3138730870
|
||
2 0.9168594537 24.9490148624
|
||
3 1.1774844258 32.0409811109
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.346330133325949
|
||
@@ 8 2 -106.322989101848336
|
||
@@ 8 3 -106.062364129824090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1874 % / 0.6402 %
|
||
|
||
||T1||/||T2|| : 10.9466
|
||
|
||
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 | | 0.667851 |
|
||
| 6 3 | 2 1 | 16 | | -0.210046 |
|
||
| 7 2 | 1 1 | 7 | | 0.667851 |
|
||
| 7 2 | 2 1 | 8 | | -0.210046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004262 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003746 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004589 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004589 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003746 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004262 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009115 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006272 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004091 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.003725 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003731 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003801 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009338 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005989 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004181 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007323 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005928 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006394 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005705 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005826 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009175 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006689 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010186 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.004343 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004398 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003669 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007393 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004497 |
|
||
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.003790 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006447 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005282 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005338 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004091 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.003725 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003731 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003801 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006689 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007323 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005928 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006394 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005705 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009338 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005989 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005826 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009175 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004181 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.003790 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010186 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.004343 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003669 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006447 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005282 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007393 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004497 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004398 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005338 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004118 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.003929 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.005588 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005187 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004415 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003724 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016098 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006409 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006243 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.010407 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.013559 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.007894 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.011631 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.013047 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004963 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006424 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004145 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005585 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005343 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.007711 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005982 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007417 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004230 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.014404 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.007402 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005538 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007882 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005222 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003658 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004836 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005222 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004118 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.003929 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005588 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005187 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004415 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003724 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009115 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.013047 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004963 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006272 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006424 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004145 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.010407 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.013559 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.007894 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.011631 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005585 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016098 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006409 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006243 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.014404 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005343 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.007711 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005982 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007417 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004230 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007402 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005538 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007882 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003658 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.003639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2254 % / 0.9892 %
|
||
|
||
||T1||/||T2|| : 9.0184
|
||
|
||
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 | | 0.677675 |
|
||
| 7 2 | 1 1 | 7 | | -0.677675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027857 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1500 % / 2.1104 %
|
||
|
||
||T1||/||T2|| : 6.5757
|
||
|
||
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 | | 0.980121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.065468 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.030627 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.065468 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.030627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.197727
|
||
|
||
|
||
Printed all double excitations greater than 0.030069
|
||
|
||
|
||
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 : -107.2398485555943921
|
||
Iter. 1: Coupled cluster CC3 energy : -107.2476084889474635
|
||
Iter. 2: Coupled cluster CC3 energy : -107.2477882823113902
|
||
Iter. 3: Coupled cluster CC3 energy : -107.2479051673533093
|
||
Iter. 4: Coupled cluster CC3 energy : -107.2479135787664575
|
||
Iter. 5: Coupled cluster CC3 energy : -107.2479113118590703
|
||
Iter. 6: Coupled cluster CC3 energy : -107.2479115947729440
|
||
Iter. 7: Coupled cluster CC3 energy : -107.2479116285782652
|
||
Iter. 8: Coupled cluster CC3 energy : -107.2479116242087969
|
||
|
||
CC3 energy converged to within 0.10D-07 is -107.247911624209
|
||
Final 2-norm of the CC vector function: 2.80214261D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.9296163123
|
||
|
||
Total RSTAR energy: -107.2398485556
|
||
|
||
Total CC3 energy: -107.2479116242
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.815426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7134721660 19.4145652333
|
||
2 0.7352300553 20.0066275172
|
||
3 0.8137858271 22.1442388047
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.534439458167213
|
||
@@ 1 2 -106.512681568918978
|
||
@@ 1 3 -106.434125797150074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1439 %
|
||
|
||
Double Excitation Contribution : 4.8561 %
|
||
|
||
||T1||/||T2|| : 4.4263
|
||
|
||
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 | | -0.350552 |
|
||
| 1 1 | 2 2 | 15 | | 0.267033 |
|
||
| 5 5 | 1 1 | 41 | | 0.863164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050762 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048275 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.066679 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.047918 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.047918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.195083
|
||
|
||
Printed all double excitations greater than 0.044073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0374 %
|
||
|
||
Double Excitation Contribution : 4.9626 %
|
||
|
||
||T1||/||T2|| : 4.3761
|
||
|
||
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 | | 0.886807 |
|
||
| 5 5 | 1 1 | 41 | | 0.368639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.070390 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.085790 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.050980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194974
|
||
|
||
Printed all double excitations greater than 0.044554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1772 %
|
||
|
||
Double Excitation Contribution : 5.8228 %
|
||
|
||
||T1||/||T2|| : 4.0217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.919473 |
|
||
| 5 5 | 1 1 | 41 | | -0.235738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.098539 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.061146 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.054665 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.052771 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.053850 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.052771 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.053850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.194090
|
||
|
||
Printed all double excitations greater than 0.048261
|
||
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= 0.813786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.713470 19.414517
|
||
2 0.735228 20.006573
|
||
3 0.813785 22.144207
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -106.434126954988159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1438 %
|
||
|
||
Double Excitation Contribution : 4.8562 %
|
||
|
||
||T1||/||T2|| : 4.4263
|
||
|
||
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 | | -0.350569 |
|
||
| 1 1 | 2 2 | 15 | | 0.267034 |
|
||
| 5 5 | 1 1 | 41 | | 0.863157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050760 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048275 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.066679 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.047918 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.047918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.195083
|
||
|
||
Printed all double excitations greater than 0.044073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0374 %
|
||
|
||
Double Excitation Contribution : 4.9626 %
|
||
|
||
||T1||/||T2|| : 4.3761
|
||
|
||
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 | | 0.886805 |
|
||
| 5 5 | 1 1 | 41 | | 0.368641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.070390 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.085790 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.050980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194974
|
||
|
||
Printed all double excitations greater than 0.044554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1772 %
|
||
|
||
Double Excitation Contribution : 5.8228 %
|
||
|
||
||T1||/||T2|| : 4.0217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.919473 |
|
||
| 5 5 | 1 1 | 41 | | -0.235736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.098539 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.061146 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.054665 |
|
||
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.052771 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.053850 |
|
||
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.052771 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.053850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.194090
|
||
|
||
Printed all double excitations greater than 0.048261
|
||
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= 0.735228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.713465 19.414361
|
||
2 0.735221 20.006375
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.512690841642836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1660 %
|
||
|
||
Double Excitation Contribution : 4.8340 %
|
||
|
||
||T1||/||T2|| : 4.4370
|
||
|
||
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 | | -0.350070 |
|
||
| 1 1 | 2 2 | 15 | | 0.267027 |
|
||
| 5 5 | 1 1 | 41 | | 0.863482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050658 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048149 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.066474 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.047840 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.047840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195106
|
||
|
||
Printed all double excitations greater than 0.043973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0602 %
|
||
|
||
Double Excitation Contribution : 4.9398 %
|
||
|
||
||T1||/||T2|| : 4.3868
|
||
|
||
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 | | 0.887400 |
|
||
| 5 5 | 1 1 | 41 | | 0.367545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.070130 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.085425 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.050895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194998
|
||
|
||
Printed all double excitations greater than 0.044451
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.713465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.713465 19.414376
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.534446407215981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1715 %
|
||
|
||
Double Excitation Contribution : 4.8285 %
|
||
|
||
||T1||/||T2|| : 4.4396
|
||
|
||
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 | | -0.350099 |
|
||
| 1 1 | 2 2 | 15 | | 0.267043 |
|
||
| 5 5 | 1 1 | 41 | | 0.863498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050623 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048120 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.066419 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.047817 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.047817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195112
|
||
|
||
Printed all double excitations greater than 0.043948
|
||
|
||
--------------------------
|
||
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= 0.799765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6267205399 17.0539334038
|
||
2 0.7063305440 19.2202318112
|
||
3 0.7985261933 21.7290030464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.621191084298204
|
||
@@ 1 2 -106.541581080239098
|
||
@@ 1 3 -106.449385430953313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2357 % / 0.5145 %
|
||
|
||
||T1||/||T2|| : 11.5022
|
||
|
||
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 | | 0.656851 |
|
||
| 5 5 | 1 1 | 41 | | 0.703242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.021524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.199248
|
||
|
||
|
||
Printed all double excitations greater than 0.017323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4176 % / 1.3333 %
|
||
|
||
||T1||/||T2|| : 7.4909
|
||
|
||
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 | | 0.710648 |
|
||
| 1 1 | 2 2 | 15 | | -0.363646 |
|
||
| 5 5 | 1 1 | 41 | | -0.579742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.042809 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198241
|
||
|
||
|
||
Printed all double excitations greater than 0.026464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4026 % / 1.4360 %
|
||
|
||
||T1||/||T2|| : 7.3069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.897467 |
|
||
| 5 5 | 1 1 | 41 | | -0.374259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.031278 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.045385 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.030142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198153
|
||
|
||
|
||
Printed all double excitations greater than 0.027119
|
||
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= 0.798526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.626719 17.053897
|
||
2 0.706328 19.220153
|
||
3 0.798523 21.728925
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -106.449388311665302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2357 % / 0.5145 %
|
||
|
||
||T1||/||T2|| : 11.5022
|
||
|
||
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 | | 0.656852 |
|
||
| 5 5 | 1 1 | 41 | | 0.703241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.021524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.199248
|
||
|
||
|
||
Printed all double excitations greater than 0.017323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4176 % / 1.3333 %
|
||
|
||
||T1||/||T2|| : 7.4909
|
||
|
||
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 | | 0.710648 |
|
||
| 1 1 | 2 2 | 15 | | -0.363644 |
|
||
| 5 5 | 1 1 | 41 | | -0.579743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.042809 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198241
|
||
|
||
|
||
Printed all double excitations greater than 0.026464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4026 % / 1.4359 %
|
||
|
||
||T1||/||T2|| : 7.3069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.897469 |
|
||
| 5 5 | 1 1 | 41 | | -0.374256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.031278 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.045385 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.030142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198153
|
||
|
||
|
||
Printed all double excitations greater than 0.027119
|
||
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= 0.706328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.626685 17.052964
|
||
2 0.706322 19.219996
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.541589741485367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2344 % / 0.5129 %
|
||
|
||
||T1||/||T2|| : 11.5242
|
||
|
||
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 | | 0.656788 |
|
||
| 5 5 | 1 1 | 41 | | 0.703328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.021441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4149 % / 1.3252 %
|
||
|
||
||T1||/||T2|| : 7.5145
|
||
|
||
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 | | 0.710875 |
|
||
| 1 1 | 2 2 | 15 | | -0.363628 |
|
||
| 5 5 | 1 1 | 41 | | -0.579567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.042581 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198252
|
||
|
||
|
||
Printed all double excitations greater than 0.026382
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.626685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.626662 17.052338
|
||
|
||
Converged root to diff. 0.000023 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.621249729239281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2332 % / 0.5115 %
|
||
|
||
||T1||/||T2|| : 11.5454
|
||
|
||
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 | | 0.656818 |
|
||
| 5 5 | 1 1 | 41 | | 0.703327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.021346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199254
|
||
|
||
|
||
Printed all double excitations greater than 0.017258
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.997128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6446813804 17.5426727339
|
||
2 0.7024116222 19.1135925262
|
||
3 0.9943419623 27.0574211724
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.603230243850163
|
||
@@ 2 2 -106.545500001971448
|
||
@@ 2 3 -106.253569661904095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1938 %
|
||
|
||
Double Excitation Contribution : 4.8062 %
|
||
|
||
||T1||/||T2|| : 4.4504
|
||
|
||
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 | | 0.963840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.048884 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.048906 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.065544 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.071896 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056594 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.049575 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.052130 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.061151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195135
|
||
|
||
Printed all double excitations greater than 0.043846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5807 %
|
||
|
||
Double Excitation Contribution : 5.4193 %
|
||
|
||
||T1||/||T2|| : 4.1776
|
||
|
||
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 | | 0.966864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.106295 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.060566 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.049497 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052701 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.050887 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.194505
|
||
|
||
Printed all double excitations greater than 0.046559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7608 %
|
||
|
||
Double Excitation Contribution : 5.2392 %
|
||
|
||
||T1||/||T2|| : 4.2529
|
||
|
||
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 | | 0.963178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.066926 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069935 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.054482 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.061316 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053204 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.050963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.194690
|
||
|
||
Printed all double excitations greater than 0.045778
|
||
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= 0.994342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644680 17.542638
|
||
2 0.702410 19.113539
|
||
3 0.994341 27.057387
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -106.253570914859225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1938 %
|
||
|
||
Double Excitation Contribution : 4.8062 %
|
||
|
||
||T1||/||T2|| : 4.4504
|
||
|
||
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 | | 0.963840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.048883 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.048906 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.065544 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.071896 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056594 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.049575 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.052130 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.061151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195135
|
||
|
||
Printed all double excitations greater than 0.043846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5807 %
|
||
|
||
Double Excitation Contribution : 5.4193 %
|
||
|
||
||T1||/||T2|| : 4.1776
|
||
|
||
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 | | 0.966864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.106295 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.060566 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.049497 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052701 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.050887 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.194505
|
||
|
||
Printed all double excitations greater than 0.046559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7608 %
|
||
|
||
Double Excitation Contribution : 5.2392 %
|
||
|
||
||T1||/||T2|| : 4.2529
|
||
|
||
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 | | 0.963178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.066926 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069935 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.054482 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.061316 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053204 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.050963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.194690
|
||
|
||
Printed all double excitations greater than 0.045778
|
||
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= 0.702410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644649 17.541801
|
||
2 0.702397 19.113192
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.545514727834671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2628 %
|
||
|
||
Double Excitation Contribution : 4.7372 %
|
||
|
||
||T1||/||T2|| : 4.4844
|
||
|
||
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 | | 0.964214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.048268 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.048610 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064633 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.071121 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056308 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.048972 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051835 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195205
|
||
|
||
Printed all double excitations greater than 0.043530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6828 %
|
||
|
||
Double Excitation Contribution : 5.3172 %
|
||
|
||
||T1||/||T2|| : 4.2198
|
||
|
||
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 | | 0.967336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.104642 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.059639 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.046121 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.048967 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052427 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.050292 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.194610
|
||
|
||
Printed all double excitations greater than 0.046118
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644645 17.541688
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -106.603266416052321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2748 %
|
||
|
||
Double Excitation Contribution : 4.7252 %
|
||
|
||
||T1||/||T2|| : 4.4903
|
||
|
||
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 | | 0.964280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.048160 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.048556 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064471 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.070987 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056257 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.048871 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051784 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195218
|
||
|
||
Printed all double excitations greater than 0.043475
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.981673
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5611510743 15.2696974838
|
||
2 0.6882748333 18.7289109299
|
||
3 0.9795359397 26.6545288014
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.686760549865980
|
||
@@ 2 2 -106.559636790947636
|
||
@@ 2 3 -106.268375684553249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1710 % / 0.7934 %
|
||
|
||
||T1||/||T2|| : 10.1336
|
||
|
||
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 | | 0.950557 |
|
||
| 6 5 | 2 1 | 32 | | -0.247433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024691 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021968 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023121 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024807 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.025689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3449 % / 1.2263 %
|
||
|
||
||T1||/||T2|| : 7.9149
|
||
|
||
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 | | 0.975142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032741 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031128 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029299 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026060 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026340 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025762 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4185 % / 1.2250 %
|
||
|
||
||T1||/||T2|| : 7.7361
|
||
|
||
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 | | 0.952403 |
|
||
| 6 5 | 2 1 | 32 | | -0.216046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.027414 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029033 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.027135 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.027250 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.030790 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198350
|
||
|
||
|
||
Printed all double excitations greater than 0.025639
|
||
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= 0.979536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561149 15.269633
|
||
2 0.688270 18.728787
|
||
3 0.979532 26.654418
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -106.268379745418741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1710 % / 0.7934 %
|
||
|
||
||T1||/||T2|| : 10.1336
|
||
|
||
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 | | 0.950557 |
|
||
| 6 5 | 2 1 | 32 | | -0.247433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024691 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021968 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023121 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024807 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.025689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3449 % / 1.2263 %
|
||
|
||
||T1||/||T2|| : 7.9149
|
||
|
||
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 | | 0.975141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032741 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031128 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029299 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026060 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026340 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025762 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4185 % / 1.2250 %
|
||
|
||
||T1||/||T2|| : 7.7361
|
||
|
||
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 | | 0.952403 |
|
||
| 6 5 | 2 1 | 32 | | -0.216047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.027414 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029033 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.027135 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.027250 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.030791 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198350
|
||
|
||
|
||
Printed all double excitations greater than 0.025639
|
||
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= 0.688270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561099 15.268271
|
||
2 0.688237 18.727883
|
||
|
||
Converged root to diff. 0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.559674562652390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1689 % / 0.7835 %
|
||
|
||
||T1||/||T2|| : 10.1975
|
||
|
||
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 | | 0.950645 |
|
||
| 6 5 | 2 1 | 32 | | -0.247132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024346 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021867 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.022881 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024687 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.025418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3382 % / 1.2044 %
|
||
|
||
||T1||/||T2|| : 7.9890
|
||
|
||
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 | | 0.975190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032235 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.030669 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029021 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.025782 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026208 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025469 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198451
|
||
|
||
|
||
Printed all double excitations greater than 0.024841
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.561099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561088 15.267989
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -106.686823342854140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1682 % / 0.7796 %
|
||
|
||
||T1||/||T2|| : 10.2233
|
||
|
||
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 | | 0.950694 |
|
||
| 6 5 | 2 1 | 32 | | -0.247023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024219 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021828 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.022785 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024636 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.025301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199050
|
||
|
||
|
||
Printed all double excitations greater than 0.019470
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.997128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6446813804 17.5426727339
|
||
2 0.7024116222 19.1135925262
|
||
3 0.9943419623 27.0574211724
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.603230243850177
|
||
@@ 3 2 -106.545500001971405
|
||
@@ 3 3 -106.253569661904081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1938 %
|
||
|
||
Double Excitation Contribution : 4.8062 %
|
||
|
||
||T1||/||T2|| : 4.4504
|
||
|
||
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 | | 0.963840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.048884 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.048906 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.065544 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.049575 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.052130 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.071896 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056594 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.061151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195135
|
||
|
||
Printed all double excitations greater than 0.043846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5807 %
|
||
|
||
Double Excitation Contribution : 5.4193 %
|
||
|
||
||T1||/||T2|| : 4.1776
|
||
|
||
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 | | 0.966864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.106295 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.060566 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.050887 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053120 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.049497 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.194505
|
||
|
||
Printed all double excitations greater than 0.046559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7608 %
|
||
|
||
Double Excitation Contribution : 5.2392 %
|
||
|
||
||T1||/||T2|| : 4.2529
|
||
|
||
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 | | 0.963178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069935 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.061316 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.066926 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.054482 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053204 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.050963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.194690
|
||
|
||
Printed all double excitations greater than 0.045778
|
||
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= 0.994342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644680 17.542638
|
||
2 0.702410 19.113539
|
||
3 0.994341 27.057387
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -106.253570914859225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1938 %
|
||
|
||
Double Excitation Contribution : 4.8062 %
|
||
|
||
||T1||/||T2|| : 4.4504
|
||
|
||
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 | | 0.963840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.048883 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.048906 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.065544 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.049575 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.052130 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.071896 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056594 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.061151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195135
|
||
|
||
Printed all double excitations greater than 0.043846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5807 %
|
||
|
||
Double Excitation Contribution : 5.4193 %
|
||
|
||
||T1||/||T2|| : 4.1776
|
||
|
||
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 | | 0.966864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.106295 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.060566 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.050887 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053120 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.049497 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.194505
|
||
|
||
Printed all double excitations greater than 0.046559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7608 %
|
||
|
||
Double Excitation Contribution : 5.2392 %
|
||
|
||
||T1||/||T2|| : 4.2529
|
||
|
||
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 | | 0.963178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069935 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.061316 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.066926 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.054482 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053204 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.050963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.194690
|
||
|
||
Printed all double excitations greater than 0.045778
|
||
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= 0.702410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644649 17.541801
|
||
2 0.702397 19.113192
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.545514727834629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2628 %
|
||
|
||
Double Excitation Contribution : 4.7372 %
|
||
|
||
||T1||/||T2|| : 4.4844
|
||
|
||
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 | | 0.964214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.048268 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.048610 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064633 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.048972 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051835 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.071121 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056308 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195205
|
||
|
||
Printed all double excitations greater than 0.043530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6828 %
|
||
|
||
Double Excitation Contribution : 5.3172 %
|
||
|
||
||T1||/||T2|| : 4.2198
|
||
|
||
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 | | 0.967336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.104642 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.059639 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.046121 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.050292 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.052825 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.048967 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.194610
|
||
|
||
Printed all double excitations greater than 0.046118
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644645 17.541688
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -106.603266416052335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2748 %
|
||
|
||
Double Excitation Contribution : 4.7252 %
|
||
|
||
||T1||/||T2|| : 4.4903
|
||
|
||
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 | | 0.964280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.048160 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.048556 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064471 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.048871 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051784 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.070987 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056257 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195218
|
||
|
||
Printed all double excitations greater than 0.043475
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.981673
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5611510743 15.2696974838
|
||
2 0.6882748333 18.7289109299
|
||
3 0.9795359397 26.6545288014
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.686760549865980
|
||
@@ 3 2 -106.559636790947607
|
||
@@ 3 3 -106.268375684553249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1710 % / 0.7934 %
|
||
|
||
||T1||/||T2|| : 10.1336
|
||
|
||
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 | | 0.950557 |
|
||
| 7 5 | 2 1 | 32 | | -0.247433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024691 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023121 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024807 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021968 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.025689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3449 % / 1.2263 %
|
||
|
||
||T1||/||T2|| : 7.9149
|
||
|
||
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 | | 0.975142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032741 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031128 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029299 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.025762 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.026568 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026060 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4185 % / 1.2250 %
|
||
|
||
||T1||/||T2|| : 7.7361
|
||
|
||
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 | | 0.952403 |
|
||
| 7 5 | 2 1 | 32 | | -0.216046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029033 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.027250 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.030790 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.027414 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.027135 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198350
|
||
|
||
|
||
Printed all double excitations greater than 0.025639
|
||
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= 0.979536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561149 15.269633
|
||
2 0.688270 18.728787
|
||
3 0.979532 26.654418
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -106.268379745418741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1710 % / 0.7934 %
|
||
|
||
||T1||/||T2|| : 10.1336
|
||
|
||
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 | | 0.950557 |
|
||
| 7 5 | 2 1 | 32 | | -0.247433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024691 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023121 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024807 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021968 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.025689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3449 % / 1.2263 %
|
||
|
||
||T1||/||T2|| : 7.9149
|
||
|
||
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 | | 0.975141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032741 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031128 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029299 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.025762 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.026568 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026060 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4185 % / 1.2250 %
|
||
|
||
||T1||/||T2|| : 7.7361
|
||
|
||
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 | | 0.952403 |
|
||
| 7 5 | 2 1 | 32 | | -0.216047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029033 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.027250 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.030791 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.027414 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.027135 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198350
|
||
|
||
|
||
Printed all double excitations greater than 0.025639
|
||
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= 0.688270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561099 15.268271
|
||
2 0.688237 18.727883
|
||
|
||
Converged root to diff. 0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.559674562652361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1689 % / 0.7835 %
|
||
|
||
||T1||/||T2|| : 10.1975
|
||
|
||
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 | | 0.950645 |
|
||
| 7 5 | 2 1 | 32 | | -0.247132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024346 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.022881 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024687 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021867 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.025418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3382 % / 1.2044 %
|
||
|
||
||T1||/||T2|| : 7.9890
|
||
|
||
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 | | 0.975190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032235 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.030669 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029021 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.025469 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.026425 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025782 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198451
|
||
|
||
|
||
Printed all double excitations greater than 0.024841
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.561099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561088 15.267989
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -106.686823342854154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1682 % / 0.7796 %
|
||
|
||
||T1||/||T2|| : 10.2233
|
||
|
||
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 | | 0.950694 |
|
||
| 7 5 | 2 1 | 32 | | -0.247023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024219 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.022785 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024636 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021828 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.025301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199050
|
||
|
||
|
||
Printed all double excitations greater than 0.019470
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.219102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9892684972 26.9193651645
|
||
2 0.9924471946 27.0058619216
|
||
3 1.1759901946 32.0003210133
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.258643126994883
|
||
@@ 4 2 -106.255464429563489
|
||
@@ 4 3 -106.071921429577529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0945 %
|
||
|
||
Double Excitation Contribution : 4.9055 %
|
||
|
||
||T1||/||T2|| : 4.4029
|
||
|
||
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 | | 0.688041 |
|
||
| 3 2 | 1 1 | 7 | | 0.688041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049266 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046607 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050787 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.046532 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.050787 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.046532 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046607 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.195033
|
||
|
||
Printed all double excitations greater than 0.044297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9800 %
|
||
|
||
Double Excitation Contribution : 5.0200 %
|
||
|
||
||T1||/||T2|| : 4.3498
|
||
|
||
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 | | -0.687678 |
|
||
| 3 2 | 1 1 | 7 | | 0.687678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050204 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.046545 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.050204 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.046545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.194915
|
||
|
||
Printed all double excitations greater than 0.044811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.1317 %
|
||
|
||
Double Excitation Contribution : 84.8683 %
|
||
|
||
||T1||/||T2|| : 0.4223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.383851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.636553 |
|
||
| 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.197287 |
|
||
| 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.197287 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.519109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.077799
|
||
|
||
Printed all double excitations greater than 0.184248
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.175990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.989277 26.919584
|
||
2 0.992453 27.006024
|
||
3 1.176954 32.026559
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.176954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.989277 26.919598
|
||
2 0.992454 27.006038
|
||
3 1.176933 32.025982
|
||
|
||
Converged root to diff. 0.000021 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.070978412515117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1111 %
|
||
|
||
Double Excitation Contribution : 4.8889 %
|
||
|
||
||T1||/||T2|| : 4.4107
|
||
|
||
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 | | 0.688101 |
|
||
| 3 2 | 1 1 | 7 | | 0.688101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049170 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046506 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050642 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.046404 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.050642 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.046404 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046506 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.195050
|
||
|
||
Printed all double excitations greater than 0.044222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9973 %
|
||
|
||
Double Excitation Contribution : 5.0027 %
|
||
|
||
||T1||/||T2|| : 4.3577
|
||
|
||
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 | | -0.687740 |
|
||
| 3 2 | 1 1 | 7 | | 0.687740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050059 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.046415 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.050059 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.046415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194933
|
||
|
||
Printed all double excitations greater than 0.044733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6433 %
|
||
|
||
Double Excitation Contribution : 84.3567 %
|
||
|
||
||T1||/||T2|| : 0.4306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.390478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.634109 |
|
||
| 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.196968 |
|
||
| 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.196968 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.517331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.079103
|
||
|
||
Printed all double excitations greater than 0.183692
|
||
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= 0.992454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.989325 26.920893
|
||
2 0.992495 27.007163
|
||
|
||
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -106.255416633451361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1768 %
|
||
|
||
Double Excitation Contribution : 4.8232 %
|
||
|
||
||T1||/||T2|| : 4.4422
|
||
|
||
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 | | 0.688338 |
|
||
| 3 2 | 1 1 | 7 | | 0.688338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048824 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046158 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050083 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.045878 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.050083 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.045878 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046158 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195117
|
||
|
||
Printed all double excitations greater than 0.043924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0672 %
|
||
|
||
Double Excitation Contribution : 4.9328 %
|
||
|
||
||T1||/||T2|| : 4.3901
|
||
|
||
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 | | -0.687994 |
|
||
| 3 2 | 1 1 | 7 | | 0.687994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.049515 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.045904 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.049515 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.045904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195005
|
||
|
||
Printed all double excitations greater than 0.044420
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.989325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.989323 26.920858
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -106.258588268458709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1768 %
|
||
|
||
Double Excitation Contribution : 4.8232 %
|
||
|
||
||T1||/||T2|| : 4.4422
|
||
|
||
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 | | 0.688338 |
|
||
| 3 2 | 1 1 | 7 | | 0.688338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048824 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046158 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050083 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.045878 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.050083 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.045878 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046158 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195117
|
||
|
||
Printed all double excitations greater than 0.043924
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.210989
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9761835098 26.5633045446
|
||
2 0.9940399024 27.0492017051
|
||
3 1.2099073860 32.9232547384
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.271728114408020
|
||
@@ 4 2 -106.253871721777841
|
||
@@ 4 3 -106.038004238229490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3467 % / 1.1499 %
|
||
|
||
||T1||/||T2|| : 8.1128
|
||
|
||
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 | | 0.699001 |
|
||
| 3 2 | 1 1 | 7 | | 0.699001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.026150 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.026150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
|
||
Printed all double excitations greater than 0.024467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3587 % / 1.2753 %
|
||
|
||
||T1||/||T2|| : 7.7587
|
||
|
||
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 | | -0.699851 |
|
||
| 3 2 | 1 1 | 7 | | 0.699851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.026307 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.026307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198359
|
||
|
||
|
||
Printed all double excitations greater than 0.025566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3055 % / 1.4688 %
|
||
|
||
||T1||/||T2|| : 7.4404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.985513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.034823 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.034823 |
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.028405 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.028921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198218
|
||
|
||
|
||
Printed all double excitations greater than 0.026641
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.209907
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.976181 26.563243
|
||
2 0.994038 27.049139
|
||
3 1.209906 32.923222
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.038005445692121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3467 % / 1.1499 %
|
||
|
||
||T1||/||T2|| : 8.1128
|
||
|
||
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 | | 0.699001 |
|
||
| 3 2 | 1 1 | 7 | | 0.699001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.026150 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.026150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
|
||
Printed all double excitations greater than 0.024467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3587 % / 1.2753 %
|
||
|
||
||T1||/||T2|| : 7.7587
|
||
|
||
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 | | -0.699851 |
|
||
| 3 2 | 1 1 | 7 | | 0.699851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.026307 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.026307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198359
|
||
|
||
|
||
Printed all double excitations greater than 0.025566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3055 % / 1.4688 %
|
||
|
||
||T1||/||T2|| : 7.4404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.985513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.034823 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.034823 |
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.028405 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.028921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198218
|
||
|
||
|
||
Printed all double excitations greater than 0.026641
|
||
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= 0.994038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.976195 26.563607
|
||
2 0.994090 27.050566
|
||
|
||
Converged root to diff. -0.000052 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -106.253821582597723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3397 % / 1.1304 %
|
||
|
||
||T1||/||T2|| : 8.1866
|
||
|
||
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 | | 0.699093 |
|
||
| 3 2 | 1 1 | 7 | | 0.699093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.025806 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.025806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198524
|
||
|
||
|
||
Printed all double excitations greater than 0.024250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3514 % / 1.2529 %
|
||
|
||
||T1||/||T2|| : 7.8316
|
||
|
||
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 | | -0.699957 |
|
||
| 3 2 | 1 1 | 7 | | 0.699957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.025948 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.025948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025332
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.976195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.976195 26.563617
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -106.271716636206719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3393 % / 1.1291 %
|
||
|
||
||T1||/||T2|| : 8.1915
|
||
|
||
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 | | 0.699099 |
|
||
| 3 2 | 1 1 | 7 | | 0.699099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.025787 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.025787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198526
|
||
|
||
|
||
Printed all double excitations greater than 0.024236
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.791459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6803228550 18.5125265931
|
||
2 0.7191015543 19.5677486811
|
||
3 0.7904356438 21.5088479970
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.567588769250307
|
||
@@ 5 2 -106.528810069868570
|
||
@@ 5 3 -106.457475980398215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9156 %
|
||
|
||
Double Excitation Contribution : 5.0844 %
|
||
|
||
||T1||/||T2|| : 4.3206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.920424 |
|
||
| 5 1 | 1 2 | 15 | | 0.266389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049285 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.058458 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113600 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.047439 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.047439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.194849
|
||
|
||
Printed all double excitations greater than 0.045097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3255 %
|
||
|
||
Double Excitation Contribution : 5.6745 %
|
||
|
||
||T1||/||T2|| : 4.0771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.246457 |
|
||
| 1 5 | 2 1 | 46 | | 0.515025 |
|
||
| 5 1 | 1 2 | 15 | | 0.782462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063991 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.061574 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.093689 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194243
|
||
|
||
Printed all double excitations greater than 0.047642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3089 %
|
||
|
||
Double Excitation Contribution : 5.6911 %
|
||
|
||
||T1||/||T2|| : 4.0708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.824539 |
|
||
| 5 1 | 1 2 | 15 | | -0.481494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.049488 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.049998 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.049998 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.049488 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.099188 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.053589 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.055589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194225
|
||
|
||
Printed all double excitations greater than 0.047712
|
||
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= 0.790436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.680323 18.512524
|
||
2 0.719101 19.567735
|
||
3 0.790435 21.508834
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -106.457476478206885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9156 %
|
||
|
||
Double Excitation Contribution : 5.0844 %
|
||
|
||
||T1||/||T2|| : 4.3206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.920425 |
|
||
| 5 1 | 1 2 | 15 | | 0.266388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049285 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.058458 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113600 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.047439 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.047439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.194849
|
||
|
||
Printed all double excitations greater than 0.045097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3255 %
|
||
|
||
Double Excitation Contribution : 5.6745 %
|
||
|
||
||T1||/||T2|| : 4.0771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.246453 |
|
||
| 1 5 | 2 1 | 46 | | 0.515026 |
|
||
| 5 1 | 1 2 | 15 | | 0.782463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063991 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.061574 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.093689 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194243
|
||
|
||
Printed all double excitations greater than 0.047642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3089 %
|
||
|
||
Double Excitation Contribution : 5.6911 %
|
||
|
||
||T1||/||T2|| : 4.0708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.824539 |
|
||
| 5 1 | 1 2 | 15 | | -0.481493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.049488 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.049998 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.049998 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.049488 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.099188 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.053589 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.055589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194225
|
||
|
||
Printed all double excitations greater than 0.047712
|
||
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= 0.719101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.680336 18.512884
|
||
2 0.719106 19.567878
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -106.528805317955303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9341 %
|
||
|
||
Double Excitation Contribution : 5.0659 %
|
||
|
||
||T1||/||T2|| : 4.3289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.920516 |
|
||
| 5 1 | 1 2 | 15 | | 0.266446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049210 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.058375 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113276 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.047322 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.047322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.194868
|
||
|
||
Printed all double excitations greater than 0.045015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3489 %
|
||
|
||
Double Excitation Contribution : 5.6511 %
|
||
|
||
||T1||/||T2|| : 4.0860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.246451 |
|
||
| 1 5 | 2 1 | 46 | | 0.515064 |
|
||
| 5 1 | 1 2 | 15 | | 0.782588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063785 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.061443 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.093433 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194267
|
||
|
||
Printed all double excitations greater than 0.047544
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.680336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.680344 18.513088
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -106.567568122106621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9440 %
|
||
|
||
Double Excitation Contribution : 5.0560 %
|
||
|
||
||T1||/||T2|| : 4.3334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.920570 |
|
||
| 5 1 | 1 2 | 15 | | 0.266459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049166 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.058328 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113107 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.047252 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.047252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.194878
|
||
|
||
Printed all double excitations greater than 0.044971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.784223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6197978220 16.8655566681
|
||
2 0.7039997873 19.1568086969
|
||
3 0.7832123618 21.3122924961
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.628113802166396
|
||
@@ 5 2 -106.543911836874102
|
||
@@ 5 3 -106.464699262364789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1553 % / 0.6094 %
|
||
|
||
||T1||/||T2|| : 11.3918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.847882 |
|
||
| 5 1 | 1 2 | 15 | | 0.472081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004184 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003749 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007770 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006869 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004734 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007101 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003634 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005901 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008772 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004857 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007782 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010326 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004453 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003761 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010326 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004453 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009933 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003672 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009316 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006826 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004957 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005347 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008387 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015570 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009957 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017437 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004179 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005326 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005347 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008387 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015570 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006826 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009957 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017437 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004179 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005326 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004957 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013028 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004564 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013028 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004564 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.011218 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014612 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.010110 |
|
||
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004003 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004340 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006209 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004024 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009798 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006058 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007298 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004156 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003891 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009864 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003988 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007768 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.007392 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008812 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004247 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004301 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.010656 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009758 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010572 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004011 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006811 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006673 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006181 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011636 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007864 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008651 |
|
||
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003588 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.010183 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004674 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005237 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004312 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.005105 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.006181 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004247 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.010656 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004301 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009758 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010572 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004011 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006811 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006673 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011636 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007864 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008651 |
|
||
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003588 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006181 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.010183 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004674 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005237 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004312 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.005105 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.006181 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005105 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.003498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2743 % / 1.1785 %
|
||
|
||
||T1||/||T2|| : 8.2361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.465173 |
|
||
| 1 5 | 2 1 | 46 | | 0.595454 |
|
||
| 5 1 | 1 2 | 15 | | 0.638111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.032409 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.029988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198542
|
||
|
||
|
||
Printed all double excitations greater than 0.024106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3974 % / 1.4741 %
|
||
|
||
||T1||/||T2|| : 7.2410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.781292 |
|
||
| 5 1 | 1 2 | 15 | | -0.569892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.039671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198120
|
||
|
||
|
||
Printed all double excitations greater than 0.027361
|
||
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= 0.783212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619797 16.865531
|
||
2 0.703998 19.156754
|
||
3 0.783210 21.312230
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -106.464701573839776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1553 % / 0.6094 %
|
||
|
||
||T1||/||T2|| : 11.3918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.847882 |
|
||
| 5 1 | 1 2 | 15 | | 0.472081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004184 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003749 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007770 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006869 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004734 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007101 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003634 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005901 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008772 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004857 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007782 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010326 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004453 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003762 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010326 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004453 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009933 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003672 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009316 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006826 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004957 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005347 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008387 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015570 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009957 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017437 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004179 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005326 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005347 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008387 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015570 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006826 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009957 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017437 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004179 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005326 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004957 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013028 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004564 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013028 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004564 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.011218 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014612 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.010110 |
|
||
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004003 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004340 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006209 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004024 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009798 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006058 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007298 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004156 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003891 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009864 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003988 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007768 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.007392 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008812 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004247 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004301 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.010656 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009758 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010572 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004011 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006811 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006673 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006181 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011636 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007864 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008651 |
|
||
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003588 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.010183 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004674 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005237 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004312 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.005105 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.006181 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004247 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.010656 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004301 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009758 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010572 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004011 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006811 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006673 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011636 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007864 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008651 |
|
||
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003588 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006181 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.010183 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004674 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005237 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004312 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.005105 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.006181 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005105 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.003498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2743 % / 1.1785 %
|
||
|
||
||T1||/||T2|| : 8.2361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.465174 |
|
||
| 1 5 | 2 1 | 46 | | 0.595448 |
|
||
| 5 1 | 1 2 | 15 | | 0.638116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.032409 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.029988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198542
|
||
|
||
|
||
Printed all double excitations greater than 0.024106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3974 % / 1.4741 %
|
||
|
||
||T1||/||T2|| : 7.2410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.781296 |
|
||
| 5 1 | 1 2 | 15 | | -0.569888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.039671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198120
|
||
|
||
|
||
Printed all double excitations greater than 0.027361
|
||
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= 0.703998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619777 16.864990
|
||
2 0.703974 19.156110
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -106.543937503600461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1547 % / 0.6076 %
|
||
|
||
||T1||/||T2|| : 11.4096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.847825 |
|
||
| 5 1 | 1 2 | 15 | | 0.472196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004171 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003745 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007767 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006853 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004725 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007096 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003633 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005897 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008744 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004838 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007782 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010298 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004451 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003760 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010298 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004451 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009905 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003660 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009301 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006822 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004960 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005342 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008366 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015534 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009944 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017416 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004177 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005325 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005342 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008366 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015534 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006822 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009944 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017416 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004177 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005325 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004960 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012998 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004562 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012998 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004562 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.011171 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014583 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.010104 |
|
||
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004002 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004336 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006207 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004018 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009786 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006051 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007294 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004152 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003889 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009835 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003985 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007767 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.007363 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008793 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004244 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004295 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.010635 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009748 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010542 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004010 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006801 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006669 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006172 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011611 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007858 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008628 |
|
||
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003585 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.010157 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004667 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005234 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004309 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.005097 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.006172 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004244 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.010635 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004295 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009748 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010542 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004010 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006801 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006669 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011611 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007858 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008628 |
|
||
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003585 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006172 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.010157 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004667 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005234 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004309 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.005097 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.006172 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005097 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199236
|
||
|
||
|
||
Printed all double excitations greater than 0.003492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2728 % / 1.1732 %
|
||
|
||
||T1||/||T2|| : 8.2557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.465346 |
|
||
| 1 5 | 2 1 | 46 | | 0.595405 |
|
||
| 5 1 | 1 2 | 15 | | 0.638086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.032277 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.029887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198549
|
||
|
||
|
||
Printed all double excitations greater than 0.024050
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619763 16.864609
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -106.628148623397820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2405 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1541 % / 0.6054 %
|
||
|
||
||T1||/||T2|| : 11.4309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.847838 |
|
||
| 5 1 | 1 2 | 15 | | 0.472218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004160 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003742 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007765 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006838 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004716 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007093 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003634 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005896 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008697 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004812 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007781 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010262 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004449 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003758 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010262 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004449 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009863 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003646 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009282 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006818 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004957 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005337 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008342 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015492 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009932 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017394 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004177 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005325 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005337 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008342 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015492 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006818 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009932 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017394 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004177 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005325 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004957 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012964 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004562 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012964 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004562 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.011117 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014554 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.010099 |
|
||
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004001 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004324 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006206 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004014 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009777 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006046 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007292 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004148 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003889 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009793 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003979 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007766 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.007329 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008763 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004242 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004287 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.010609 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009734 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010502 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004008 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006787 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006662 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006163 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011578 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007848 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008601 |
|
||
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003582 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.010124 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004656 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005229 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004308 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.005088 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.006163 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004242 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.010609 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004287 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009734 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010502 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004008 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006787 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006662 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011578 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007848 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008601 |
|
||
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003582 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006163 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.010124 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004656 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005229 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004308 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.005088 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.006163 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005088 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199239
|
||
|
||
|
||
Printed all double excitations greater than 0.003486
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.043978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6334073294 17.2358902017
|
||
2 0.6753547324 18.3773371006
|
||
3 1.0405857551 28.3157787844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.614504294808512
|
||
@@ 6 2 -106.572556891834637
|
||
@@ 6 3 -106.207325869147823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6979 %
|
||
|
||
Double Excitation Contribution : 5.3021 %
|
||
|
||
||T1||/||T2|| : 4.2262
|
||
|
||
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 | | 0.426015 |
|
||
| 6 1 | 1 2 | 9 | | 0.859024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.059444 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.048601 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.072590 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.062527 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194626
|
||
|
||
Printed all double excitations greater than 0.046053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4100 %
|
||
|
||
Double Excitation Contribution : 4.5900 %
|
||
|
||
||T1||/||T2|| : 4.5592
|
||
|
||
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 | | 0.875796 |
|
||
| 6 1 | 1 2 | 9 | | -0.410021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.044091 |
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.046723 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.046347 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.046404 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.047221 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.060166 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.051549 |
|
||
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | -0.044754 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.063470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195356
|
||
|
||
Printed all double excitations greater than 0.042848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8692 %
|
||
|
||
Double Excitation Contribution : 6.1308 %
|
||
|
||
||T1||/||T2|| : 3.9130
|
||
|
||
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 | | 0.950906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058281 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.063394 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054337 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.095639 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.058958 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.067832 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.063109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.193772
|
||
|
||
Printed all double excitations greater than 0.049521
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.040586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633405 17.235831
|
||
2 0.675353 18.377294
|
||
3 1.040584 28.315741
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -106.207327266037865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6979 %
|
||
|
||
Double Excitation Contribution : 5.3021 %
|
||
|
||
||T1||/||T2|| : 4.2262
|
||
|
||
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 | | 0.426010 |
|
||
| 6 1 | 1 2 | 9 | | 0.859026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.059444 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.048602 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.072590 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.062527 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194626
|
||
|
||
Printed all double excitations greater than 0.046053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4100 %
|
||
|
||
Double Excitation Contribution : 4.5900 %
|
||
|
||
||T1||/||T2|| : 4.5592
|
||
|
||
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 | | 0.875801 |
|
||
| 6 1 | 1 2 | 9 | | -0.410010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.044090 |
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.046723 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.046348 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.046404 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.047221 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.060166 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.051549 |
|
||
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | -0.044755 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.063470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195356
|
||
|
||
Printed all double excitations greater than 0.042848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8692 %
|
||
|
||
Double Excitation Contribution : 6.1308 %
|
||
|
||
||T1||/||T2|| : 3.9130
|
||
|
||
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 | | 0.950906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058281 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.063394 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054337 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.095639 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.058958 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.067832 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.063109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.193772
|
||
|
||
Printed all double excitations greater than 0.049521
|
||
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= 0.675353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633359 17.234569
|
||
2 0.675345 18.377063
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -106.572566968950824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7998 %
|
||
|
||
Double Excitation Contribution : 5.2002 %
|
||
|
||
||T1||/||T2|| : 4.2697
|
||
|
||
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 | | 0.426583 |
|
||
| 6 1 | 1 2 | 9 | | 0.859340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.058658 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.048294 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.071745 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.061262 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194730
|
||
|
||
Printed all double excitations greater than 0.045608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5070 %
|
||
|
||
Double Excitation Contribution : 4.4930 %
|
||
|
||
||T1||/||T2|| : 4.6105
|
||
|
||
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 | | 0.876273 |
|
||
| 6 1 | 1 2 | 9 | | -0.410177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.043476 |
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.046411 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.045665 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.045783 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.046888 |
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.059238 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.050790 |
|
||
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | -0.044482 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.062345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195455
|
||
|
||
Printed all double excitations greater than 0.042393
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633356 17.234488
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -106.614555814802628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8097 %
|
||
|
||
Double Excitation Contribution : 5.1903 %
|
||
|
||
||T1||/||T2|| : 4.2740
|
||
|
||
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 | | 0.426601 |
|
||
| 6 1 | 1 2 | 9 | | 0.859388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.058586 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.048266 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.071659 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.061146 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194741
|
||
|
||
Printed all double excitations greater than 0.045564
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.033354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5915356114 16.0965027956
|
||
2 0.6664162460 18.1341085141
|
||
3 1.0305789987 28.0434810919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.656376012813567
|
||
@@ 6 2 -106.581495378191690
|
||
@@ 6 3 -106.217332625525998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2317 % / 0.9216 %
|
||
|
||
||T1||/||T2|| : 9.2578
|
||
|
||
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 | | 0.250194 |
|
||
| 6 1 | 1 2 | 9 | | 0.927213 |
|
||
| 6 1 | 2 2 | 10 | | -0.244587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025039 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.023603 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021813 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023592 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2150 % / 1.0973 %
|
||
|
||
||T1||/||T2|| : 8.6718
|
||
|
||
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 | | 0.958304 |
|
||
| 6 1 | 1 2 | 9 | | -0.221751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.025087 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.024316 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024710 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025267 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.022917 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.024136 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.043112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4170 % / 1.4275 %
|
||
|
||
||T1||/||T2|| : 7.2948
|
||
|
||
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 | | 0.929835 |
|
||
| 6 1 | 2 2 | 10 | | -0.297126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.031606 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.035754 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.043125 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (+) 3044 | 0.027975 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.034369 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.031634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198147
|
||
|
||
|
||
Printed all double excitations greater than 0.027163
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.030579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591531 16.096379
|
||
2 0.666412 18.133988
|
||
3 1.030573 28.043314
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -106.217338772167707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2317 % / 0.9216 %
|
||
|
||
||T1||/||T2|| : 9.2578
|
||
|
||
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 | | 0.250187 |
|
||
| 6 1 | 1 2 | 9 | | 0.927215 |
|
||
| 6 1 | 2 2 | 10 | | -0.244588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025039 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.023603 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021813 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023592 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2150 % / 1.0973 %
|
||
|
||
||T1||/||T2|| : 8.6718
|
||
|
||
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 | | 0.958304 |
|
||
| 6 1 | 1 2 | 9 | | -0.221752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.025087 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.024316 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024710 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025267 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.022917 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.024136 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.043112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4170 % / 1.4275 %
|
||
|
||
||T1||/||T2|| : 7.2948
|
||
|
||
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 | | 0.929835 |
|
||
| 6 1 | 2 2 | 10 | | -0.297128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.031606 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.035754 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.043125 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (+) 3044 | 0.027975 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.034369 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.031634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198147
|
||
|
||
|
||
Printed all double excitations greater than 0.027163
|
||
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= 0.666412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591459 16.094412
|
||
2 0.666374 18.132967
|
||
|
||
Converged root to diff. 0.000038 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -106.581537343508515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2271 % / 0.9044 %
|
||
|
||
||T1||/||T2|| : 9.3473
|
||
|
||
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 | | 0.250558 |
|
||
| 6 1 | 1 2 | 9 | | 0.927306 |
|
||
| 6 1 | 2 2 | 10 | | -0.244303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024882 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.023287 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021687 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023315 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198865
|
||
|
||
|
||
Printed all double excitations greater than 0.021275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2111 % / 1.0753 %
|
||
|
||
||T1||/||T2|| : 8.7601
|
||
|
||
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 | | 0.958081 |
|
||
| 6 1 | 1 2 | 9 | | -0.223147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.024920 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.023964 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024375 |
|
||
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025086 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.023750 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.042392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022684
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.591459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591447 16.094087
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -106.656464803079643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 0.9019 %
|
||
|
||
||T1||/||T2|| : 9.3611
|
||
|
||
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 | | 0.250533 |
|
||
| 6 1 | 1 2 | 9 | | 0.927344 |
|
||
| 6 1 | 2 2 | 10 | | -0.244255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024859 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.023245 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021666 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023279 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198869
|
||
|
||
|
||
Printed all double excitations greater than 0.021244
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.043978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6334073294 17.2358902017
|
||
2 0.6753547324 18.3773371007
|
||
3 1.0405857551 28.3157787844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.614504294808512
|
||
@@ 7 2 -106.572556891834608
|
||
@@ 7 3 -106.207325869147823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6979 %
|
||
|
||
Double Excitation Contribution : 5.3021 %
|
||
|
||
||T1||/||T2|| : 4.2262
|
||
|
||
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 | | 0.426015 |
|
||
| 7 1 | 1 2 | 9 | | 0.859024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.048601 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.059444 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.072590 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.062527 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194626
|
||
|
||
Printed all double excitations greater than 0.046053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4100 %
|
||
|
||
Double Excitation Contribution : 4.5900 %
|
||
|
||
||T1||/||T2|| : 4.5592
|
||
|
||
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 | | 0.875796 |
|
||
| 7 1 | 1 2 | 9 | | -0.410021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.047221 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.046404 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.060166 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.044091 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.046347 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.046723 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.051549 |
|
||
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | -0.044754 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.063470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195356
|
||
|
||
Printed all double excitations greater than 0.042848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8692 %
|
||
|
||
Double Excitation Contribution : 6.1308 %
|
||
|
||
||T1||/||T2|| : 3.9130
|
||
|
||
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 | | 0.950906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058281 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.058958 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.067832 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.063109 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054337 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.063394 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.095639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.193772
|
||
|
||
Printed all double excitations greater than 0.049521
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.040586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633405 17.235831
|
||
2 0.675353 18.377294
|
||
3 1.040584 28.315741
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -106.207327266037822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6979 %
|
||
|
||
Double Excitation Contribution : 5.3021 %
|
||
|
||
||T1||/||T2|| : 4.2262
|
||
|
||
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 | | 0.426010 |
|
||
| 7 1 | 1 2 | 9 | | 0.859026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.048602 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.059444 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.072590 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.062527 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194626
|
||
|
||
Printed all double excitations greater than 0.046053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4100 %
|
||
|
||
Double Excitation Contribution : 4.5900 %
|
||
|
||
||T1||/||T2|| : 4.5592
|
||
|
||
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 | | 0.875801 |
|
||
| 7 1 | 1 2 | 9 | | -0.410010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.047221 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.046404 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.060166 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.044090 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.046348 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.046723 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.051549 |
|
||
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | -0.044755 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.063470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195356
|
||
|
||
Printed all double excitations greater than 0.042848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8692 %
|
||
|
||
Double Excitation Contribution : 6.1308 %
|
||
|
||
||T1||/||T2|| : 3.9130
|
||
|
||
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 | | 0.950906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058281 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.058958 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.067832 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.063109 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054337 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.063394 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.095639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.193772
|
||
|
||
Printed all double excitations greater than 0.049521
|
||
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= 0.675353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633359 17.234569
|
||
2 0.675345 18.377063
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -106.572566968950795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7998 %
|
||
|
||
Double Excitation Contribution : 5.2002 %
|
||
|
||
||T1||/||T2|| : 4.2697
|
||
|
||
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 | | 0.426583 |
|
||
| 7 1 | 1 2 | 9 | | 0.859340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.048294 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.058658 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.071745 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.061262 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194730
|
||
|
||
Printed all double excitations greater than 0.045608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5070 %
|
||
|
||
Double Excitation Contribution : 4.4930 %
|
||
|
||
||T1||/||T2|| : 4.6105
|
||
|
||
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 | | 0.876273 |
|
||
| 7 1 | 1 2 | 9 | | -0.410177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.046888 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.045783 |
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.059238 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.043476 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.045665 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.046411 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.050790 |
|
||
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | -0.044482 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.062345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195455
|
||
|
||
Printed all double excitations greater than 0.042393
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633356 17.234488
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -106.614555814802628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8097 %
|
||
|
||
Double Excitation Contribution : 5.1903 %
|
||
|
||
||T1||/||T2|| : 4.2740
|
||
|
||
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 | | 0.426601 |
|
||
| 7 1 | 1 2 | 9 | | 0.859388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.048266 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.058586 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.071659 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.061146 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194741
|
||
|
||
Printed all double excitations greater than 0.045564
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.033354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5915356114 16.0965027956
|
||
2 0.6664162460 18.1341085141
|
||
3 1.0305789987 28.0434810919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.656376012813567
|
||
@@ 7 2 -106.581495378191647
|
||
@@ 7 3 -106.217332625525984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2317 % / 0.9216 %
|
||
|
||
||T1||/||T2|| : 9.2578
|
||
|
||
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 | | 0.250194 |
|
||
| 7 1 | 1 2 | 9 | | 0.927213 |
|
||
| 7 1 | 2 2 | 10 | | -0.244587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.023603 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021813 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025039 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023592 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2150 % / 1.0973 %
|
||
|
||
||T1||/||T2|| : 8.6718
|
||
|
||
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 | | 0.958304 |
|
||
| 7 1 | 1 2 | 9 | | -0.221751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025267 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024710 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.024316 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.025087 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.022917 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.024136 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.043112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4170 % / 1.4275 %
|
||
|
||
||T1||/||T2|| : 7.2948
|
||
|
||
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 | | 0.929835 |
|
||
| 7 1 | 2 2 | 10 | | -0.297126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.043125 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (+) 4126 | 0.027975 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.034369 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.031634 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.031606 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.035754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198147
|
||
|
||
|
||
Printed all double excitations greater than 0.027163
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.030579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591531 16.096379
|
||
2 0.666412 18.133988
|
||
3 1.030573 28.043314
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -106.217338772167693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2317 % / 0.9216 %
|
||
|
||
||T1||/||T2|| : 9.2578
|
||
|
||
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 | | 0.250187 |
|
||
| 7 1 | 1 2 | 9 | | 0.927215 |
|
||
| 7 1 | 2 2 | 10 | | -0.244588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.023603 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021813 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025039 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023592 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2150 % / 1.0973 %
|
||
|
||
||T1||/||T2|| : 8.6718
|
||
|
||
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 | | 0.958304 |
|
||
| 7 1 | 1 2 | 9 | | -0.221752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025267 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024710 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.024316 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.025087 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.022917 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.024136 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.043112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4170 % / 1.4275 %
|
||
|
||
||T1||/||T2|| : 7.2948
|
||
|
||
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 | | 0.929835 |
|
||
| 7 1 | 2 2 | 10 | | -0.297128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.043125 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (+) 4126 | 0.027975 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.034369 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.031634 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.031606 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.035754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198147
|
||
|
||
|
||
Printed all double excitations greater than 0.027163
|
||
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= 0.666412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591459 16.094412
|
||
2 0.666374 18.132967
|
||
|
||
Converged root to diff. 0.000038 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -106.581537343508472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2271 % / 0.9044 %
|
||
|
||
||T1||/||T2|| : 9.3473
|
||
|
||
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 | | 0.250558 |
|
||
| 7 1 | 1 2 | 9 | | 0.927306 |
|
||
| 7 1 | 2 2 | 10 | | -0.244303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.023287 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021687 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024882 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023315 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198865
|
||
|
||
|
||
Printed all double excitations greater than 0.021275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2111 % / 1.0753 %
|
||
|
||
||T1||/||T2|| : 8.7601
|
||
|
||
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 | | 0.958081 |
|
||
| 7 1 | 1 2 | 9 | | -0.223147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025086 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024375 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.023964 |
|
||
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.024920 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.023750 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.042392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022684
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.591459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591447 16.094087
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -106.656464803079643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 0.9019 %
|
||
|
||
||T1||/||T2|| : 9.3611
|
||
|
||
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 | | 0.250533 |
|
||
| 7 1 | 1 2 | 9 | | 0.927344 |
|
||
| 7 1 | 2 2 | 10 | | -0.244255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.023245 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021666 |
|
||
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024859 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023279 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198869
|
||
|
||
|
||
Printed all double excitations greater than 0.021244
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.200534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9177986808 24.9745725314
|
||
2 0.9184433791 24.9921156633
|
||
3 1.1987675055 32.6201231715
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.330112943380243
|
||
@@ 8 2 -106.329468245127671
|
||
@@ 8 3 -106.049144118673880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0630 %
|
||
|
||
Double Excitation Contribution : 4.9370 %
|
||
|
||
||T1||/||T2|| : 4.3881
|
||
|
||
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 | | 0.668936 |
|
||
| 7 2 | 1 1 | 7 | | 0.668936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.066192 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.066192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.195001
|
||
|
||
Printed all double excitations greater than 0.044439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3908 %
|
||
|
||
Double Excitation Contribution : 3.6092 %
|
||
|
||
||T1||/||T2|| : 5.1679
|
||
|
||
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 | | -0.670193 |
|
||
| 7 2 | 1 1 | 7 | | 0.670193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.039733 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.039733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.196358
|
||
|
||
Printed all double excitations greater than 0.037996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5114 %
|
||
|
||
Double Excitation Contribution : 7.4886 %
|
||
|
||
||T1||/||T2|| : 3.5148
|
||
|
||
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 | | 0.959090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.056938 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.056575 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.099878 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.056575 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.099878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.192366
|
||
|
||
Printed all double excitations greater than 0.054731
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.198768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.917798 24.974562
|
||
2 0.918442 24.992081
|
||
3 1.198769 32.620171
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -106.049142346928519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0630 %
|
||
|
||
Double Excitation Contribution : 4.9370 %
|
||
|
||
||T1||/||T2|| : 4.3881
|
||
|
||
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 | | 0.668936 |
|
||
| 7 2 | 1 1 | 7 | | 0.668936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.066192 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.066192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.195001
|
||
|
||
Printed all double excitations greater than 0.044439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3908 %
|
||
|
||
Double Excitation Contribution : 3.6092 %
|
||
|
||
||T1||/||T2|| : 5.1679
|
||
|
||
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 | | -0.670193 |
|
||
| 7 2 | 1 1 | 7 | | 0.670193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.039733 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.039733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.196358
|
||
|
||
Printed all double excitations greater than 0.037996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5114 %
|
||
|
||
Double Excitation Contribution : 7.4886 %
|
||
|
||
||T1||/||T2|| : 3.5148
|
||
|
||
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 | | 0.959090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.056938 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.056575 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.099878 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.056575 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.099878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.192366
|
||
|
||
Printed all double excitations greater than 0.054731
|
||
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= 0.918442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.917913 24.977673
|
||
2 0.918437 24.991949
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -106.329474371354237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1635 %
|
||
|
||
Double Excitation Contribution : 4.8365 %
|
||
|
||
||T1||/||T2|| : 4.4358
|
||
|
||
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 | | 0.669315 |
|
||
| 7 2 | 1 1 | 7 | | 0.669315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064845 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.195104
|
||
|
||
Printed all double excitations greater than 0.043984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4475 %
|
||
|
||
Double Excitation Contribution : 3.5525 %
|
||
|
||
||T1||/||T2|| : 5.2105
|
||
|
||
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 | | -0.670421 |
|
||
| 7 2 | 1 1 | 7 | | 0.670421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.039216 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.039216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
Printed all single excitations greater than 0.196415
|
||
|
||
Printed all double excitations greater than 0.037696
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.917913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.917913 24.977671
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -106.329999082385697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1635 %
|
||
|
||
Double Excitation Contribution : 4.8365 %
|
||
|
||
||T1||/||T2|| : 4.4358
|
||
|
||
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 | | 0.669315 |
|
||
| 7 2 | 1 1 | 7 | | 0.669315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064845 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.195104
|
||
|
||
Printed all double excitations greater than 0.043984
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.177484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8931745188 24.3045149963
|
||
2 0.9144736090 24.8840927236
|
||
3 1.1593837602 31.5484369467
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.354737105457673
|
||
@@ 8 2 -106.333438015236339
|
||
@@ 8 3 -106.088527863967329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2426 % / 0.7800 %
|
||
|
||
||T1||/||T2|| : 9.8386
|
||
|
||
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 | | 0.667482 |
|
||
| 6 3 | 2 1 | 16 | | -0.209464 |
|
||
| 7 2 | 1 1 | 7 | | 0.667482 |
|
||
| 7 2 | 2 1 | 8 | | -0.209464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004668 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004827 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004827 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004668 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011073 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006604 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004432 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004428 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010109 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006071 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004365 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008079 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006824 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006988 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005780 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006563 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009764 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007229 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012617 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005038 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004762 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007949 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004731 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006870 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005696 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005622 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004432 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004428 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007229 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008079 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006824 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006988 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005780 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010109 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006071 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006563 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009764 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004365 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012617 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005038 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006870 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005696 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007949 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004731 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004762 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005622 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004931 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004297 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004256 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006030 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005586 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004736 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018803 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006796 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006507 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.013063 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016365 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010016 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014326 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015632 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005285 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006751 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004197 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.006072 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005888 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008430 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006301 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007746 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004240 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017404 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008381 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005894 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008370 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005455 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004135 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005344 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005455 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004931 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004297 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004256 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006030 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005586 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004736 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011073 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015632 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005285 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006604 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006751 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004197 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.013063 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016365 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.010016 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014326 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.006072 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018803 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006796 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006507 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017404 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005888 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008430 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006301 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007746 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004240 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008381 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005894 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008370 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004135 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198975
|
||
|
||
|
||
Printed all double excitations greater than 0.004045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2941 % / 1.2764 %
|
||
|
||
||T1||/||T2|| : 7.9165
|
||
|
||
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 | | 0.676427 |
|
||
| 7 2 | 1 1 | 7 | | -0.676427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035232 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.3487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4080 % / 23.2433 %
|
||
|
||
||T1||/||T2|| : 1.7967
|
||
|
||
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 | | 0.868175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.295013 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.104685 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.295013 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.104685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.174755
|
||
|
||
|
||
Printed all double excitations greater than 0.097265
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.159384
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.893168 24.304350
|
||
2 0.914482 24.884314
|
||
3 1.159640 31.555409
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.159640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.893169 24.304361
|
||
2 0.914482 24.884325
|
||
3 1.159639 31.555373
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -106.088272958168488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2422 % / 0.7792 %
|
||
|
||
||T1||/||T2|| : 9.8441
|
||
|
||
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 | | 0.667491 |
|
||
| 6 3 | 2 1 | 16 | | -0.209446 |
|
||
| 7 2 | 1 1 | 7 | | 0.667491 |
|
||
| 7 2 | 2 1 | 8 | | -0.209446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004666 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004826 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004826 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004666 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011061 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006603 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004430 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004424 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010105 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006071 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004365 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008075 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006821 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006985 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005780 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006560 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009762 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007227 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012603 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005035 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004760 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007946 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004730 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006869 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005694 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005621 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004430 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004424 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007227 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008075 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006821 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006985 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005780 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010105 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006071 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006560 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009762 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004365 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012603 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005035 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006869 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005694 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007946 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004730 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004760 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005621 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004925 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004292 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004255 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006029 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005584 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004734 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018787 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006794 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006506 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.013047 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016348 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010004 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014311 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015617 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005283 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006750 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004197 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.006071 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005885 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008427 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006301 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007746 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004240 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017386 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008376 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005892 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008368 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005455 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004131 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005339 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005455 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004925 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004292 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004255 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006029 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005584 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004734 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011061 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015617 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005283 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006603 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006750 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004197 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.013047 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016348 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.010004 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014311 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.006071 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018787 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006794 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006506 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017386 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005885 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008427 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006301 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007746 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004240 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008376 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005892 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008368 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004131 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198976
|
||
|
||
|
||
Printed all double excitations greater than 0.004043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2937 % / 1.2750 %
|
||
|
||
||T1||/||T2|| : 7.9214
|
||
|
||
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 | | 0.676439 |
|
||
| 7 2 | 1 1 | 7 | | -0.676439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035203 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.198425
|
||
|
||
|
||
Printed all double excitations greater than 0.025049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.7361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4036 % / 22.8603 %
|
||
|
||
||T1||/||T2|| : 1.8162
|
||
|
||
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 | | 0.870372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.292362 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.103914 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.292362 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.103914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.175198
|
||
|
||
|
||
Printed all double excitations greater than 0.096465
|
||
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= 0.914482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.893112 24.302818
|
||
2 0.914603 24.887610
|
||
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= 0.914603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.893112 24.302823
|
||
2 0.914603 24.887614
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -106.333308609393072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2374 % / 0.7683 %
|
||
|
||
||T1||/||T2|| : 9.9210
|
||
|
||
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 | | 0.667566 |
|
||
| 6 3 | 2 1 | 16 | | -0.209378 |
|
||
| 7 2 | 1 1 | 7 | | 0.667566 |
|
||
| 7 2 | 2 1 | 8 | | -0.209378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004646 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004817 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004817 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004646 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010904 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006598 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004414 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004377 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010068 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006069 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004358 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008015 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006751 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006956 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005778 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006507 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009731 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007194 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012361 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.004982 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004742 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.004016 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007917 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004719 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006849 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005672 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005604 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004414 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004377 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007194 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008015 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006751 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006956 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005778 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010068 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006069 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006507 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009731 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004358 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012361 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.004982 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.004016 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006849 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005672 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007917 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004719 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004742 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005604 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004874 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004250 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004239 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006008 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005569 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004722 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018580 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006777 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006503 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.012787 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016087 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009820 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014089 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015422 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005269 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006745 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004195 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.006040 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005859 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008392 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006294 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007738 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004246 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017108 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008306 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005873 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008345 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005452 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004099 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005308 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005452 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004874 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004250 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004239 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006008 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005569 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004722 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010904 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015422 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005269 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006598 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006745 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004195 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.012787 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016087 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009820 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014089 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.006040 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018580 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006777 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006503 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017108 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005859 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008392 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006294 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007738 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004246 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008306 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005873 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008345 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004099 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198992
|
||
|
||
|
||
Printed all double excitations greater than 0.004012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2877 % / 1.2505 %
|
||
|
||
||T1||/||T2|| : 8.0008
|
||
|
||
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 | | 0.676563 |
|
||
| 7 2 | 1 1 | 7 | | -0.676563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.034523 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.034523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
|
||
Printed all single excitations greater than 0.198456
|
||
|
||
|
||
Printed all double excitations greater than 0.024805
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.893112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.893110 24.302772
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -106.354801171741300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2371 % / 0.7676 %
|
||
|
||
||T1||/||T2|| : 9.9267
|
||
|
||
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 | | 0.667571 |
|
||
| 6 3 | 2 1 | 16 | | -0.209374 |
|
||
| 7 2 | 1 1 | 7 | | 0.667571 |
|
||
| 7 2 | 2 1 | 8 | | -0.209374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004643 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004816 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004816 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004643 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010891 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006596 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004412 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004374 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010064 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006069 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004357 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008012 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006747 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006953 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005777 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006504 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009729 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007192 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012350 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.004981 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004742 |
|
||
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.004013 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007914 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004719 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006846 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005671 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005603 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004412 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004374 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007192 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008012 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006747 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006953 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005777 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010064 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006069 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006504 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009729 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004357 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012350 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.004981 |
|
||
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.004013 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006846 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005671 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007914 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004719 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004742 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005603 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004865 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004243 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004237 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006006 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005566 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004719 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018562 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006774 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006501 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.012773 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016072 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009809 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014076 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015405 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005267 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006743 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004194 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.006039 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005855 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008388 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006292 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007737 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004247 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017093 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008300 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005871 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008343 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005451 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004094 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005302 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005451 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004865 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004243 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004237 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006006 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005566 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004719 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010891 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015405 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005267 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006596 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006743 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004194 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.012773 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016072 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009809 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014076 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.006039 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018562 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006774 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006501 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017093 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005855 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008388 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006292 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007737 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004247 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008300 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005871 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008343 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004094 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.004009
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -106.9296163123
|
||
Total MP2 energy: -107.2271138243
|
||
Total CC2 energy: -107.2280928957
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7145198 | 19.44307 | 156818.976 | 96.80 |
|
||
| ^1Ag | 2 | 0.7395835 | 20.12509 | 162319.808 | 96.82 |
|
||
| ^1Ag | 3 | 0.8146720 | 22.16835 | 178799.828 | 96.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6276228 | 17.07849 | 137747.292 | 99.50 |
|
||
| ^3Ag | 2 | 0.7069677 | 19.23757 | 155161.481 | 98.76 |
|
||
| ^3Ag | 3 | 0.7983546 | 21.72433 | 175218.571 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6472158 | 17.61164 | 142047.457 | 97.06 |
|
||
| ^1B3u | 2 | 0.7060181 | 19.21173 | 154953.055 | 96.51 |
|
||
| ^1B3u | 3 | 1.0005670 | 27.22681 | 219599.063 | 96.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5616697 | 15.28381 | 123272.260 | 99.35 |
|
||
| ^3B3u | 2 | 0.6916743 | 18.82141 | 151804.954 | 98.95 |
|
||
| ^3B3u | 3 | 0.9849423 | 26.80164 | 216169.841 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6472158 | 17.61164 | 142047.457 | 97.06 |
|
||
| ^1B2u | 2 | 0.7060181 | 19.21173 | 154953.055 | 96.51 |
|
||
| ^1B2u | 3 | 1.0005670 | 27.22681 | 219599.063 | 96.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5616697 | 15.28381 | 123272.260 | 99.35 |
|
||
| ^3B2u | 2 | 0.6916743 | 18.82141 | 151804.954 | 98.95 |
|
||
| ^3B2u | 3 | 0.9849423 | 26.80164 | 216169.841 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9965474 | 27.11743 | 218716.877 | 97.01 |
|
||
| ^1B1g | 2 | 1.0006074 | 27.22791 | 219607.939 | 97.10 |
|
||
| ^1B1g | 3 | 1.2354731 | 33.61893 | 271155.002 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9831576 | 26.75308 | 215778.148 | 99.08 |
|
||
| ^3B1g | 2 | 1.0020156 | 27.26623 | 219917.008 | 99.00 |
|
||
| ^3B1g | 3 | 1.2188759 | 33.16730 | 267512.335 | 99.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6839500 | 18.61123 | 150109.676 | 96.92 |
|
||
| ^1B1u | 2 | 0.7218360 | 19.64216 | 158424.696 | 96.31 |
|
||
| ^1B1u | 3 | 0.7895555 | 21.48490 | 173287.401 | 96.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6206238 | 16.88803 | 136211.169 | 99.49 |
|
||
| ^3B1u | 2 | 0.7051489 | 19.18808 | 154762.296 | 99.00 |
|
||
| ^3B1u | 3 | 0.7818862 | 21.27621 | 171604.194 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6367081 | 17.32571 | 139741.283 | 96.65 |
|
||
| ^1B2g | 2 | 0.6769711 | 18.42132 | 148577.981 | 97.13 |
|
||
| ^1B2g | 3 | 1.0458463 | 28.45893 | 229536.732 | 96.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5931812 | 16.14128 | 130188.221 | 99.20 |
|
||
| ^3B2g | 2 | 0.6685907 | 18.19328 | 146738.694 | 99.15 |
|
||
| ^3B2g | 3 | 1.0346159 | 28.15333 | 227071.934 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6367081 | 17.32571 | 139741.283 | 96.65 |
|
||
| ^1B3g | 2 | 0.6769711 | 18.42132 | 148577.981 | 97.13 |
|
||
| ^1B3g | 3 | 1.0458463 | 28.45893 | 229536.732 | 96.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5931812 | 16.14128 | 130188.221 | 99.20 |
|
||
| ^3B3g | 2 | 0.6685907 | 18.19328 | 146738.694 | 99.15 |
|
||
| ^3B3g | 3 | 1.0346159 | 28.15333 | 227071.934 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9223915 | 25.09955 | 202441.535 | 97.53 |
|
||
| ^1Au | 2 | 0.9252321 | 25.17685 | 203064.969 | 97.26 |
|
||
| ^1Au | 3 | 1.2084523 | 32.88366 | 265224.618 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8959984 | 24.38136 | 196648.927 | 99.26 |
|
||
| ^3Au | 2 | 0.9228913 | 25.11315 | 202551.217 | 99.09 |
|
||
| ^3Au | 3 | 1.1882918 | 32.33507 | 260799.909 | 99.31 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -106.5135730604
|
||
2 ^1Ag -106.4885094262
|
||
3 ^1Ag -106.4134209294
|
||
1 ^3Ag -106.6004700477
|
||
2 ^3Ag -106.5211251651
|
||
3 ^3Ag -106.4297383373
|
||
1 ^1B3u -106.5808770534
|
||
2 ^1B3u -106.5220748229
|
||
3 ^1B3u -106.2275259320
|
||
1 ^3B3u -106.6664231467
|
||
2 ^3B3u -106.5364186237
|
||
3 ^3B3u -106.2431506199
|
||
1 ^1B2u -106.5808770534
|
||
2 ^1B2u -106.5220748229
|
||
3 ^1B2u -106.2275259320
|
||
1 ^3B2u -106.6664231467
|
||
2 ^3B2u -106.5364186237
|
||
3 ^3B2u -106.2431506199
|
||
1 ^1B1g -106.2315454681
|
||
2 ^1B1g -106.2274854903
|
||
3 ^1B1g -105.9926197879
|
||
1 ^3B1g -106.2449353058
|
||
2 ^3B1g -106.2260772688
|
||
3 ^3B1g -106.0092170023
|
||
1 ^1B1u -106.5441428804
|
||
2 ^1B1u -106.5062568617
|
||
3 ^1B1u -106.4385373964
|
||
1 ^3B1u -106.6074691384
|
||
2 ^3B1u -106.5229439843
|
||
3 ^3B1u -106.4462066502
|
||
1 ^1B2g -106.5913847567
|
||
2 ^1B2g -106.5511217984
|
||
3 ^1B2g -106.1822465830
|
||
1 ^3B2g -106.6349117071
|
||
2 ^3B2g -106.5595022072
|
||
3 ^3B2g -106.1934770299
|
||
1 ^1B3g -106.5913847567
|
||
2 ^1B3g -106.5511217984
|
||
3 ^1B3g -106.1822465830
|
||
1 ^3B3g -106.6349117071
|
||
2 ^3B3g -106.5595022072
|
||
3 ^3B3g -106.1934770299
|
||
1 ^1Au -106.3057013867
|
||
2 ^1Au -106.3028608089
|
||
3 ^1Au -106.0196406067
|
||
1 ^3Au -106.3320944488
|
||
2 ^3Au -106.3052016354
|
||
3 ^3Au -106.0398010638
|
||
|
||
|
||
Total SCF energy: -106.9296163123
|
||
Total RSTAR energy: -107.2280928957
|
||
Total CCSD energy: -107.2398485556
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7141161 | 19.43209 | 156730.361 | 96.01 |
|
||
| ^1Ag | 2 | 0.7370071 | 20.05498 | 161754.354 | 95.92 |
|
||
| ^1Ag | 3 | 0.8154261 | 22.18887 | 178965.342 | 95.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6262898 | 17.04221 | 137454.728 | 99.37 |
|
||
| ^3Ag | 2 | 0.7070542 | 19.23992 | 155180.462 | 98.62 |
|
||
| ^3Ag | 3 | 0.7997650 | 21.76271 | 175528.128 | 98.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6446296 | 17.54126 | 141479.842 | 95.99 |
|
||
| ^1B3u | 2 | 0.7032639 | 19.13679 | 154348.593 | 95.66 |
|
||
| ^1B3u | 3 | 0.9971276 | 27.13322 | 218844.202 | 95.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5603123 | 15.24687 | 122974.345 | 99.18 |
|
||
| ^3B3u | 2 | 0.6885926 | 18.73756 | 151128.615 | 98.74 |
|
||
| ^3B3u | 3 | 0.9816729 | 26.71268 | 215452.301 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6446296 | 17.54126 | 141479.842 | 95.99 |
|
||
| ^1B2u | 2 | 0.7032639 | 19.13679 | 154348.593 | 95.66 |
|
||
| ^1B2u | 3 | 0.9971276 | 27.13322 | 218844.202 | 95.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5603123 | 15.24687 | 122974.345 | 99.18 |
|
||
| ^3B2u | 2 | 0.6885926 | 18.73756 | 151128.615 | 98.74 |
|
||
| ^3B2u | 3 | 0.9816729 | 26.71268 | 215452.301 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9915547 | 26.98158 | 217621.094 | 96.14 |
|
||
| ^1B1g | 2 | 0.9946150 | 27.06485 | 218292.763 | 96.08 |
|
||
| ^1B1g | 3 | 1.2191019 | 33.17345 | 267561.946 | 86.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9778698 | 26.60919 | 214617.607 | 98.85 |
|
||
| ^3B1g | 2 | 0.9961931 | 27.10779 | 218639.110 | 98.75 |
|
||
| ^3B1g | 3 | 1.2109890 | 32.95269 | 265781.353 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6811905 | 18.53614 | 149504.038 | 95.73 |
|
||
| ^1B1u | 2 | 0.7202355 | 19.59860 | 158073.420 | 95.35 |
|
||
| ^1B1u | 3 | 0.7914587 | 21.53669 | 173705.102 | 95.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6193446 | 16.85322 | 135930.425 | 99.35 |
|
||
| ^3B1u | 2 | 0.7038657 | 19.15316 | 154480.672 | 98.83 |
|
||
| ^3B1u | 3 | 0.7842229 | 21.33979 | 172117.038 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6337360 | 17.24483 | 139088.982 | 95.62 |
|
||
| ^1B2g | 2 | 0.6752816 | 18.37535 | 148207.187 | 96.27 |
|
||
| ^1B2g | 3 | 1.0439784 | 28.40810 | 229126.762 | 95.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5915199 | 16.09607 | 129823.603 | 99.05 |
|
||
| ^3B2g | 2 | 0.6659358 | 18.12103 | 146156.003 | 98.92 |
|
||
| ^3B2g | 3 | 1.0333543 | 28.11900 | 226795.042 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6337360 | 17.24483 | 139088.982 | 95.62 |
|
||
| ^1B3g | 2 | 0.6752816 | 18.37535 | 148207.187 | 96.27 |
|
||
| ^1B3g | 3 | 1.0439784 | 28.40810 | 229126.762 | 95.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5915199 | 16.09607 | 129823.603 | 99.05 |
|
||
| ^3B3g | 2 | 0.6659358 | 18.12103 | 146156.003 | 98.92 |
|
||
| ^3B3g | 3 | 1.0333543 | 28.11900 | 226795.042 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9197631 | 25.02803 | 201864.662 | 97.03 |
|
||
| ^1Au | 2 | 0.9199810 | 25.03396 | 201912.497 | 96.11 |
|
||
| ^1Au | 3 | 1.2005338 | 32.66819 | 263486.713 | 95.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8935184 | 24.31387 | 196104.625 | 99.17 |
|
||
| ^3Au | 2 | 0.9168595 | 24.94901 | 201227.389 | 98.79 |
|
||
| ^3Au | 3 | 1.1774844 | 32.04098 | 258427.958 | 97.74 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -106.5257324801
|
||
2 ^1Ag -106.5028414820
|
||
3 ^1Ag -106.4244224505
|
||
1 ^3Ag -106.6135587290
|
||
2 ^3Ag -106.5327943404
|
||
3 ^3Ag -106.4400835498
|
||
1 ^1B3u -106.5952189557
|
||
2 ^1B3u -106.5365846146
|
||
3 ^1B3u -106.2427209940
|
||
1 ^3B3u -106.6795362059
|
||
2 ^3B3u -106.5512559135
|
||
3 ^3B3u -106.2581756338
|
||
1 ^1B2u -106.5952189557
|
||
2 ^1B2u -106.5365846146
|
||
3 ^1B2u -106.2427209940
|
||
1 ^3B2u -106.6795362059
|
||
2 ^3B2u -106.5512559135
|
||
3 ^3B2u -106.2581756338
|
||
1 ^1B1g -106.2482938822
|
||
2 ^1B1g -106.2452335350
|
||
3 ^1B1g -106.0207466174
|
||
1 ^3B1g -106.2619787762
|
||
2 ^3B1g -106.2436554624
|
||
3 ^3B1g -106.0288595963
|
||
1 ^1B1u -106.5586580322
|
||
2 ^1B1u -106.5196130531
|
||
3 ^1B1u -106.4483898669
|
||
1 ^3B1u -106.6205039608
|
||
2 ^3B1u -106.5359828168
|
||
3 ^3B1u -106.4556256227
|
||
1 ^1B2g -106.6061125191
|
||
2 ^1B2g -106.5645669165
|
||
3 ^1B2g -106.1958702028
|
||
1 ^3B2g -106.6483286929
|
||
2 ^3B2g -106.5739127992
|
||
3 ^3B2g -106.2064943025
|
||
1 ^1B3g -106.6061125191
|
||
2 ^1B3g -106.5645669165
|
||
3 ^1B3g -106.1958702028
|
||
1 ^3B3g -106.6483286929
|
||
2 ^3B3g -106.5739127992
|
||
3 ^3B3g -106.2064943025
|
||
1 ^1Au -106.3200854724
|
||
2 ^1Au -106.3198675212
|
||
3 ^1Au -106.0393147453
|
||
1 ^3Au -106.3463301333
|
||
2 ^3Au -106.3229891018
|
||
3 ^3Au -106.0623641298
|
||
|
||
|
||
Total SCF energy: -106.9296163123
|
||
Total RSTAR energy: -107.2398485556
|
||
Total CC3 energy: -107.2479116242
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7134652 | 19.41438 | 156587.514 | 95.17 |
|
||
| ^1Ag | 2 | 0.7352208 | 20.00638 | 161362.309 | 95.06 |
|
||
| ^1Ag | 3 | 0.8137847 | 22.14421 | 178605.089 | 94.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6266619 | 17.05234 | 137536.387 | 99.26 |
|
||
| ^3Ag | 2 | 0.7063219 | 19.22000 | 155019.733 | 98.26 |
|
||
| ^3Ag | 3 | 0.7985233 | 21.72892 | 175255.608 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6446452 | 17.54169 | 141483.268 | 95.27 |
|
||
| ^1B3u | 2 | 0.7023969 | 19.11319 | 154158.298 | 94.68 |
|
||
| ^1B3u | 3 | 0.9943407 | 27.05739 | 218232.559 | 94.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5610883 | 15.26799 | 123144.643 | 99.05 |
|
||
| ^3B3u | 2 | 0.6882371 | 18.72788 | 151050.574 | 98.46 |
|
||
| ^3B3u | 3 | 0.9795319 | 26.65442 | 214982.396 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6446452 | 17.54169 | 141483.268 | 95.27 |
|
||
| ^1B2u | 2 | 0.7023969 | 19.11319 | 154158.298 | 94.68 |
|
||
| ^1B2u | 3 | 0.9943407 | 27.05739 | 218232.559 | 94.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5610883 | 15.26799 | 123144.643 | 99.05 |
|
||
| ^3B2u | 2 | 0.6882371 | 18.72788 | 151050.574 | 98.46 |
|
||
| ^3B2u | 3 | 0.9795319 | 26.65442 | 214982.396 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9893234 | 26.92086 | 217131.377 | 95.18 |
|
||
| ^1B1g | 2 | 0.9924950 | 27.00716 | 217827.470 | 95.07 |
|
||
| ^1B1g | 3 | 1.1769332 | 32.02598 | 258306.980 | 15.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9761950 | 26.56362 | 214250.033 | 98.53 |
|
||
| ^3B1g | 2 | 0.9940900 | 27.05057 | 218177.543 | 98.40 |
|
||
| ^3B1g | 3 | 1.2099062 | 32.92322 | 265543.710 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6803435 | 18.51309 | 149318.138 | 94.94 |
|
||
| ^1B1u | 2 | 0.7191063 | 19.56788 | 157825.590 | 94.35 |
|
||
| ^1B1u | 3 | 0.7904351 | 21.50883 | 173480.461 | 94.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6197630 | 16.86461 | 136022.255 | 99.24 |
|
||
| ^3B1u | 2 | 0.7039741 | 19.15611 | 154504.459 | 98.55 |
|
||
| ^3B1u | 3 | 0.7832101 | 21.31223 | 171894.736 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6333558 | 17.23449 | 139005.532 | 94.81 |
|
||
| ^1B2g | 2 | 0.6753447 | 18.37706 | 148221.018 | 95.51 |
|
||
| ^1B2g | 3 | 1.0405844 | 28.31574 | 228381.866 | 93.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5914468 | 16.09409 | 129807.572 | 98.87 |
|
||
| ^3B2g | 2 | 0.6663743 | 18.13297 | 146252.248 | 98.71 |
|
||
| ^3B2g | 3 | 1.0305729 | 28.04331 | 226184.595 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6333558 | 17.23449 | 139005.532 | 94.81 |
|
||
| ^1B3g | 2 | 0.6753447 | 18.37706 | 148221.018 | 95.51 |
|
||
| ^1B3g | 3 | 1.0405844 | 28.31574 | 228381.866 | 93.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5914468 | 16.09409 | 129807.572 | 98.87 |
|
||
| ^3B3g | 2 | 0.6663743 | 18.13297 | 146252.248 | 98.71 |
|
||
| ^3B3g | 3 | 1.0305729 | 28.04331 | 226184.595 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9179125 | 24.97767 | 201458.515 | 95.16 |
|
||
| ^1Au | 2 | 0.9184373 | 24.99195 | 201573.676 | 96.45 |
|
||
| ^1Au | 3 | 1.1987693 | 32.62017 | 263099.443 | 92.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8931105 | 24.30277 | 196015.086 | 99.00 |
|
||
| ^3Au | 2 | 0.9146030 | 24.88761 | 200732.158 | 98.46 |
|
||
| ^3Au | 3 | 1.1596387 | 31.55537 | 254511.266 | 76.74 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -106.5344464072
|
||
2 ^1Ag -106.5126908416
|
||
3 ^1Ag -106.4341269550
|
||
1 ^3Ag -106.6212497292
|
||
2 ^3Ag -106.5415897415
|
||
3 ^3Ag -106.4493883117
|
||
1 ^1B3u -106.6032664161
|
||
2 ^1B3u -106.5455147278
|
||
3 ^1B3u -106.2535709149
|
||
1 ^3B3u -106.6868233429
|
||
2 ^3B3u -106.5596745627
|
||
3 ^3B3u -106.2683797454
|
||
1 ^1B2u -106.6032664161
|
||
2 ^1B2u -106.5455147278
|
||
3 ^1B2u -106.2535709149
|
||
1 ^3B2u -106.6868233429
|
||
2 ^3B2u -106.5596745627
|
||
3 ^3B2u -106.2683797454
|
||
1 ^1B1g -106.2585882685
|
||
2 ^1B1g -106.2554166335
|
||
3 ^1B1g -106.0709784125
|
||
1 ^3B1g -106.2717166362
|
||
2 ^3B1g -106.2538215826
|
||
3 ^3B1g -106.0380054457
|
||
1 ^1B1u -106.5675681221
|
||
2 ^1B1u -106.5288053180
|
||
3 ^1B1u -106.4574764782
|
||
1 ^3B1u -106.6281486234
|
||
2 ^3B1u -106.5439375036
|
||
3 ^3B1u -106.4647015738
|
||
1 ^1B2g -106.6145558148
|
||
2 ^1B2g -106.5725669690
|
||
3 ^1B2g -106.2073272660
|
||
1 ^3B2g -106.6564648031
|
||
2 ^3B2g -106.5815373435
|
||
3 ^3B2g -106.2173387722
|
||
1 ^1B3g -106.6145558148
|
||
2 ^1B3g -106.5725669690
|
||
3 ^1B3g -106.2073272660
|
||
1 ^3B3g -106.6564648031
|
||
2 ^3B3g -106.5815373435
|
||
3 ^3B3g -106.2173387722
|
||
1 ^1Au -106.3299990824
|
||
2 ^1Au -106.3294743714
|
||
3 ^1Au -106.0491423469
|
||
1 ^3Au -106.3548011717
|
||
2 ^3Au -106.3333086094
|
||
3 ^3Au -106.0882729582
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 4584.257 972.903
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:33:46 2019
|
||
Host name : nazare024.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 16 minutes 25 seconds
|
||
Total wall time used in DALTON: 16 minutes 13 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:33:46 2019
|
||
Host name : nazare024.cluster
|