16269 lines
650 KiB
Plaintext
16269 lines
650 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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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
|
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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 Jan 22 20:04:36 2020
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Host name : nazare089.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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||
F 0.00000000 0.0000000000 1.000
|
||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
||
|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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||
|
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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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****************************************************************************
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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: 9.00000
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ 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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9 : 0.00000000 0.00000000 0.50000000 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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* 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
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.529177 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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: F _2 F _1 0.529177
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.660047 0.000000 1.000000 0.000000
|
||
IC 2.660047 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 189988.73 MHz ( 6.337342 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 81.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F s 9 + 10
|
||
6 F pz 15 - 16
|
||
7 F pz 21 - 22
|
||
8 F pz 27 - 28
|
||
9 F pz 33 - 34
|
||
10 F dxx 35 + 36
|
||
11 F dyy 41 + 42
|
||
12 F dzz 45 + 46
|
||
13 F dxx 47 + 48
|
||
14 F dyy 53 + 54
|
||
15 F dzz 57 + 58
|
||
16 F dxx 59 + 60
|
||
17 F dyy 65 + 66
|
||
18 F dzz 69 + 70
|
||
19 F fxxz 75 - 76
|
||
20 F fyyz 85 - 86
|
||
21 F fzzz 89 - 90
|
||
22 F fxxz 95 - 96
|
||
23 F fyyz 105 - 106
|
||
24 F fzzz 109 - 110
|
||
25 F g500 111 + 112
|
||
26 F g500 117 + 118
|
||
27 F g500 121 + 122
|
||
28 F g500 131 + 132
|
||
29 F g500 135 + 136
|
||
30 F g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 F px 11 + 12
|
||
32 F px 17 + 18
|
||
33 F px 23 + 24
|
||
34 F px 29 + 30
|
||
35 F dxz 39 - 40
|
||
36 F dxz 51 - 52
|
||
37 F dxz 63 - 64
|
||
38 F fxxx 71 + 72
|
||
39 F fxyy 77 + 78
|
||
40 F fxzz 81 + 82
|
||
41 F fxxx 91 + 92
|
||
42 F fxyy 97 + 98
|
||
43 F fxzz 101 + 102
|
||
44 F g500 115 - 116
|
||
45 F g500 125 - 126
|
||
46 F g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 F py 13 + 14
|
||
48 F py 19 + 20
|
||
49 F py 25 + 26
|
||
50 F py 31 + 32
|
||
51 F dyz 43 - 44
|
||
52 F dyz 55 - 56
|
||
53 F dyz 67 - 68
|
||
54 F fxxy 73 + 74
|
||
55 F fyyy 83 + 84
|
||
56 F fyzz 87 + 88
|
||
57 F fxxy 93 + 94
|
||
58 F fyyy 103 + 104
|
||
59 F fyzz 107 + 108
|
||
60 F g500 119 - 120
|
||
61 F g500 133 - 134
|
||
62 F g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 F dxy 37 + 38
|
||
64 F dxy 49 + 50
|
||
65 F dxy 61 + 62
|
||
66 F fxyz 79 - 80
|
||
67 F fxyz 99 - 100
|
||
68 F g500 113 + 114
|
||
69 F g500 123 + 124
|
||
70 F g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 F s 1 - 2
|
||
72 F s 3 - 4
|
||
73 F s 5 - 6
|
||
74 F s 7 - 8
|
||
75 F s 9 - 10
|
||
76 F pz 15 + 16
|
||
77 F pz 21 + 22
|
||
78 F pz 27 + 28
|
||
79 F pz 33 + 34
|
||
80 F dxx 35 - 36
|
||
81 F dyy 41 - 42
|
||
82 F dzz 45 - 46
|
||
83 F dxx 47 - 48
|
||
84 F dyy 53 - 54
|
||
85 F dzz 57 - 58
|
||
86 F dxx 59 - 60
|
||
87 F dyy 65 - 66
|
||
88 F dzz 69 - 70
|
||
89 F fxxz 75 + 76
|
||
90 F fyyz 85 + 86
|
||
91 F fzzz 89 + 90
|
||
92 F fxxz 95 + 96
|
||
93 F fyyz 105 + 106
|
||
94 F fzzz 109 + 110
|
||
95 F g500 111 - 112
|
||
96 F g500 117 - 118
|
||
97 F g500 121 - 122
|
||
98 F g500 131 - 132
|
||
99 F g500 135 - 136
|
||
100 F g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 F px 11 - 12
|
||
102 F px 17 - 18
|
||
103 F px 23 - 24
|
||
104 F px 29 - 30
|
||
105 F dxz 39 + 40
|
||
106 F dxz 51 + 52
|
||
107 F dxz 63 + 64
|
||
108 F fxxx 71 - 72
|
||
109 F fxyy 77 - 78
|
||
110 F fxzz 81 - 82
|
||
111 F fxxx 91 - 92
|
||
112 F fxyy 97 - 98
|
||
113 F fxzz 101 - 102
|
||
114 F g500 115 + 116
|
||
115 F g500 125 + 126
|
||
116 F g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 F py 13 - 14
|
||
118 F py 19 - 20
|
||
119 F py 25 - 26
|
||
120 F py 31 - 32
|
||
121 F dyz 43 + 44
|
||
122 F dyz 55 + 56
|
||
123 F dyz 67 + 68
|
||
124 F fxxy 73 - 74
|
||
125 F fyyy 83 - 84
|
||
126 F fyzz 87 - 88
|
||
127 F fxxy 93 - 94
|
||
128 F fyyy 103 - 104
|
||
129 F fyzz 107 - 108
|
||
130 F g500 119 + 120
|
||
131 F g500 133 + 134
|
||
132 F g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 F dxy 37 - 38
|
||
134 F dxy 49 - 50
|
||
135 F dxy 61 - 62
|
||
136 F fxyz 79 + 80
|
||
137 F fxyz 99 + 100
|
||
138 F g500 113 - 114
|
||
139 F g500 123 - 124
|
||
140 F g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.63 seconds
|
||
Total CPU time used in HERMIT: 2.83 seconds
|
||
Total wall time used in HERMIT: 0.72 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
|
||
-26.837574 -2.327337 -0.439606
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-1.061929
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-1.061929
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.486890 -1.188662 -0.090331
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.398071
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.398071
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:04:36 2020
|
||
Host name : nazare089.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 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 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 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.25 seconds
|
||
WALL time used in FORMSUP is 0.25 seconds
|
||
@ 1 -189.493984745 1.12D+01 -1.89D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.886136
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -191.923944480 3.07D+00 -2.43D+00 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.868847
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -192.199456137 1.43D+00 -2.76D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.903363
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -192.250222850 1.79D-01 -5.08D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.891797
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -192.252882039 4.96D-02 -2.66D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.892726
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -192.253009197 4.86D-03 -1.27D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.892418
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -192.253010524 1.05D-03 -1.33D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.892445
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -192.253010554 4.80D-05 -2.99D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.892437
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -192.253010554 3.92D-06 -7.27D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.892437
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -192.253010554 3.51D-07 -5.68D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -192.253010554479 3.51D-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 : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.94623396 -3.34900124 -1.42356683 0.42129437 0.57361615
|
||
1.20649880 1.62074372 1.90558279 2.70021016 4.04905833
|
||
4.12377653 4.92686462 5.20754388 5.83403717 8.23281674
|
||
10.75030282 10.76534105 12.77602227 12.80753670 14.56194466
|
||
15.18771860 15.84378267 15.90375582
|
||
|
||
2 B3u -1.99755668 0.39107720 1.68700817 1.92521659 3.88167723
|
||
4.45182248 4.69092783 6.68249766 11.61453408 11.97370052
|
||
13.58074621 14.28926012 14.44430628 21.10873060 31.16911715
|
||
35.68746029
|
||
|
||
3 B2u -1.99755668 0.39107720 1.68700817 1.92521659 3.88167723
|
||
4.45182248 4.69092783 6.68249766 11.61453408 11.97370052
|
||
13.58074621 14.28926012 14.44430628 21.10873060 31.16911715
|
||
35.68746029
|
||
|
||
4 B1g 1.20649880 4.12377653 5.20754388 10.76534105 12.80753670
|
||
14.56194466 15.84378267 30.40637875
|
||
|
||
5 B1u -26.76395863 -1.28406520 0.37093206 1.02258044 1.55362452
|
||
1.89599479 2.33755198 3.34977288 4.22141613 4.64437197
|
||
5.70333269 6.26936470 7.10294507 7.38438543 10.50905141
|
||
12.43523462 12.66850677 12.80717382 13.27033214 15.50386063
|
||
17.75085954 21.74828443
|
||
|
||
6 B2g -0.11230941 0.76955450 2.17141262 2.88045065 5.01688885
|
||
5.10081541 5.94376753 9.42510057 13.69108493 13.74557449
|
||
15.16963703 17.29799376 17.86893514 26.78513987 32.65567256
|
||
42.09423565
|
||
|
||
7 B3g -0.11230941 0.76955450 2.17141262 2.88045065 5.01688885
|
||
5.10081541 5.94376753 9.42510057 13.69108493 13.74557449
|
||
15.16963703 17.29799376 17.86893514 26.78513987 32.65567256
|
||
42.09423565
|
||
|
||
8 Au 1.89599479 4.64437197 7.38438543 12.66850677 12.80717382
|
||
15.50386063 23.19867966 31.38910243
|
||
|
||
E(LUMO) : 0.37093206 au (symmetry 5)
|
||
- E(HOMO) : -0.11230941 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.48324147 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.694 0.362
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -192.253010554479
|
||
@ Nuclear repulsion: 81.000000000000
|
||
@ Electronic energy: -273.253010554479
|
||
|
||
@ Final gradient norm: 0.000000351271
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:04:37 2020
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7061 -0.0204 -0.0007 0.0751 0.0263 0.0000 -0.0652
|
||
2 F :s 0.0236 0.8610 0.1956 0.0822 -0.0196 0.0000 -0.5009
|
||
3 F :s 0.0039 -0.0467 0.0306 -0.6512 -0.8241 -0.0000 2.0915
|
||
4 F :s -0.0050 -0.2888 0.1715 0.2601 -0.3592 -0.0000 0.7632
|
||
5 F :s -0.0064 -0.2149 0.1124 2.6162 0.9815 -0.0000 -1.6034
|
||
6 F :pz -0.0492 -0.7252 0.8554 -0.2340 0.1084 0.0000 0.2465
|
||
7 F :pz 0.0165 0.0486 -0.0431 0.1569 -0.0838 -0.0000 0.1545
|
||
8 F :pz 0.0247 0.3122 -0.1823 -0.5742 -0.3831 -0.0000 1.1653
|
||
9 F :pz 0.0119 0.1695 -0.1597 0.6165 -2.4388 -0.0000 2.3063
|
||
10 F :dxx -0.0020 -0.0045 0.0072 -0.0285 -0.0145 0.0121 0.0437
|
||
11 F :dyy -0.0020 -0.0045 0.0072 -0.0285 -0.0145 -0.0121 0.0437
|
||
12 F :dzz 0.0045 0.0163 -0.0167 -0.0226 -0.0002 0.0000 -0.0339
|
||
13 F :dxx -0.0000 -0.0095 0.0093 -0.0502 -0.0367 0.0133 0.1145
|
||
14 F :dyy -0.0000 -0.0095 0.0093 -0.0502 -0.0367 -0.0133 0.1145
|
||
15 F :dzz -0.0169 0.0043 0.0063 -0.0701 -0.0898 -0.0000 0.1590
|
||
16 F :dxx -0.0004 -0.0035 0.0049 -0.4451 -0.3723 0.2702 0.8998
|
||
17 F :dyy -0.0004 -0.0035 0.0049 -0.4451 -0.3723 -0.2702 0.8998
|
||
18 F :dzz -0.0008 0.0011 -0.0219 -0.6298 0.1891 0.0000 -1.0547
|
||
22 F :fxxz -0.0003 -0.0070 -0.0004 0.0822 -0.0142 -0.0050 0.0027
|
||
23 F :fyyz -0.0003 -0.0070 -0.0004 0.0822 -0.0142 0.0050 0.0027
|
||
24 F :fzzz 0.0002 -0.0105 0.0039 0.1026 -0.0920 -0.0000 0.2437
|
||
25 F :g500 -0.0002 0.0002 0.0002 -0.0087 -0.0085 -0.0035 0.0205
|
||
26 F :g500 -0.0004 0.0003 0.0004 -0.0175 -0.0170 0.0000 0.0409
|
||
27 F :g500 0.0013 0.0014 -0.0018 -0.0162 -0.0028 0.0004 0.0037
|
||
28 F :g500 -0.0002 0.0002 0.0002 -0.0087 -0.0085 0.0035 0.0205
|
||
29 F :g500 0.0013 0.0014 -0.0018 -0.0162 -0.0028 -0.0004 0.0037
|
||
30 F :g500 0.0014 0.0020 -0.0030 -0.0089 0.0074 0.0000 -0.0239
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.1989 -0.0263 -0.0916 -0.0000 0.3421 -0.0000
|
||
2 F :s -1.1340 -0.0493 -0.0309 -0.0000 0.7331 -0.0000
|
||
3 F :s 1.5299 1.6848 4.6146 0.0000 -3.8528 -0.0000
|
||
4 F :s -3.6832 10.0846 -7.4297 -0.0000 7.9159 0.0000
|
||
5 F :s -2.8692 -0.7696 -1.4716 -0.0000 2.4023 0.0000
|
||
6 F :pz -0.4354 -0.1882 -0.4776 -0.0000 -0.3886 0.0000
|
||
7 F :pz -0.0236 -4.6457 3.0474 0.0000 0.4224 0.0000
|
||
8 F :pz -0.6098 24.5940 -9.9761 -0.0000 -1.7137 -0.0000
|
||
9 F :pz -0.4329 1.2247 1.4893 0.0000 0.3629 -0.0000
|
||
10 F :dxx 0.0621 0.0007 0.0700 0.0423 -0.1465 0.0467
|
||
11 F :dyy 0.0621 0.0007 0.0700 -0.0423 -0.1465 -0.0467
|
||
12 F :dzz 0.0672 0.0548 -0.0341 -0.0000 -0.1271 0.0000
|
||
13 F :dxx 0.1277 -0.0237 0.2798 0.0855 -0.3368 0.0413
|
||
14 F :dyy 0.1277 -0.0237 0.2798 -0.0855 -0.3368 -0.0413
|
||
15 F :dzz 0.2238 -0.6899 0.9341 0.0000 -0.5178 0.0000
|
||
16 F :dxx 0.9015 0.8007 0.8836 -0.2068 -1.1331 -0.0894
|
||
17 F :dyy 0.9015 0.8007 0.8836 0.2068 -1.1331 0.0894
|
||
18 F :dzz 1.9729 -5.2742 0.9772 -0.0000 -1.6348 0.0000
|
||
19 F :fxxz -0.0081 -0.0365 0.0403 0.0035 0.0360 -0.0357
|
||
20 F :fyyz -0.0081 -0.0365 0.0403 -0.0035 0.0360 0.0357
|
||
21 F :fzzz -0.0198 0.0357 -0.0172 -0.0000 0.0506 -0.0000
|
||
22 F :fxxz -0.0638 -1.8266 1.1034 -0.1454 0.3486 0.3899
|
||
23 F :fyyz -0.0638 -1.8266 1.1034 0.1454 0.3486 -0.3899
|
||
24 F :fzzz -0.1732 -1.2915 1.3857 0.0000 0.5551 0.0000
|
||
25 F :g500 0.0222 0.0001 0.0491 0.0243 -0.0501 0.0338
|
||
26 F :g500 0.0443 0.0001 0.0983 0.0000 -0.1002 -0.0000
|
||
27 F :g500 0.0412 0.0345 -0.0091 0.0199 -0.0916 0.0158
|
||
28 F :g500 0.0222 0.0001 0.0491 -0.0243 -0.0501 -0.0338
|
||
29 F :g500 0.0412 0.0345 -0.0091 -0.0199 -0.0916 -0.0158
|
||
30 F :g500 0.0288 -0.0156 -0.0415 -0.0000 -0.0570 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.8485 -0.2101 -0.5591 -0.2626 -0.0000 -0.0697 -0.5161
|
||
2 F :px -0.0143 0.2902 -1.0433 -0.8677 -0.0000 0.0034 1.6972
|
||
3 F :px -0.2343 -1.4548 5.3570 1.9117 0.0000 -4.1184 -5.0423
|
||
4 F :px -0.1824 0.8603 -0.6635 -0.0493 -0.0000 0.4345 0.4619
|
||
5 F :dxz -0.0285 0.0126 0.0273 -0.0261 0.0000 0.0558 0.0291
|
||
6 F :dxz -0.0225 0.0053 0.0345 0.1850 -0.0000 0.5494 -0.4875
|
||
7 F :dxz -0.0094 -0.0048 0.3827 -1.4146 0.0000 -1.2108 1.1210
|
||
8 F :fxxx -0.0012 0.0105 -0.0255 -0.0108 0.0109 0.0441 0.0543
|
||
9 F :fxyy -0.0012 0.0105 -0.0255 -0.0108 -0.0326 0.0441 0.0543
|
||
10 F :fxzz 0.0079 0.0066 -0.0304 -0.0117 -0.0000 0.0384 0.0461
|
||
11 F :fxxx 0.0058 0.1586 -0.5350 -0.3260 -0.1204 0.4080 0.9441
|
||
12 F :fxyy 0.0058 0.1586 -0.5350 -0.3260 0.3612 0.4080 0.9441
|
||
13 F :fxzz 0.0110 0.1609 -0.6170 0.0003 -0.0000 1.2145 0.0891
|
||
14 F :g500 -0.0014 0.0021 -0.0034 -0.0006 -0.0013 0.0176 0.0022
|
||
15 F :g500 -0.0014 0.0021 -0.0034 -0.0006 0.0040 0.0176 0.0022
|
||
16 F :g500 -0.0035 0.0029 0.0054 -0.0480 -0.0000 -0.0835 0.0990
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.2179 -0.0000 -2.2236 0.2059
|
||
2 F :px 1.7871 0.0000 2.4543 -1.4593
|
||
3 F :px 0.1215 0.0000 3.9798 0.2581
|
||
4 F :px -0.1233 -0.0000 0.3067 -0.0482
|
||
5 F :dxz 0.2392 0.0000 0.1719 -0.2775
|
||
6 F :dxz -0.7498 -0.0000 -0.4241 3.7346
|
||
7 F :dxz 1.1827 0.0000 0.8013 -0.7504
|
||
8 F :fxxx -0.0165 0.0364 -0.0537 0.0272
|
||
9 F :fxyy -0.0165 -0.1093 -0.0537 0.0272
|
||
10 F :fxzz -0.0336 -0.0000 -0.1400 -0.1441
|
||
11 F :fxxx 0.2216 -0.0372 -0.3387 -0.2151
|
||
12 F :fxyy 0.2216 0.1117 -0.3387 -0.2151
|
||
13 F :fxzz -1.3331 -0.0000 -1.2266 0.8478
|
||
14 F :g500 0.1203 -0.1145 -0.0986 -0.4006
|
||
15 F :g500 0.1203 0.3436 -0.0986 -0.4006
|
||
16 F :g500 0.2581 0.0000 0.3825 -0.7086
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.8485 -0.2101 -0.5591 -0.2626 -0.0000 -0.0697 -0.5161
|
||
2 F :py -0.0143 0.2902 -1.0433 -0.8677 0.0000 0.0034 1.6972
|
||
3 F :py -0.2343 -1.4548 5.3570 1.9117 0.0000 -4.1184 -5.0423
|
||
4 F :py -0.1824 0.8603 -0.6635 -0.0493 0.0000 0.4345 0.4619
|
||
5 F :dyz -0.0285 0.0126 0.0273 -0.0261 0.0000 0.0558 0.0291
|
||
6 F :dyz -0.0225 0.0053 0.0345 0.1850 -0.0000 0.5494 -0.4875
|
||
7 F :dyz -0.0094 -0.0048 0.3827 -1.4146 0.0000 -1.2108 1.1210
|
||
8 F :fxxy -0.0012 0.0105 -0.0255 -0.0108 -0.0326 0.0441 0.0543
|
||
9 F :fyyy -0.0012 0.0105 -0.0255 -0.0108 0.0109 0.0441 0.0543
|
||
10 F :fyzz 0.0079 0.0066 -0.0304 -0.0117 -0.0000 0.0384 0.0461
|
||
11 F :fxxy 0.0058 0.1586 -0.5350 -0.3260 0.3612 0.4080 0.9441
|
||
12 F :fyyy 0.0058 0.1586 -0.5350 -0.3260 -0.1204 0.4080 0.9441
|
||
13 F :fyzz 0.0110 0.1609 -0.6170 0.0003 -0.0000 1.2145 0.0891
|
||
14 F :g500 -0.0014 0.0021 -0.0034 -0.0006 0.0040 0.0176 0.0022
|
||
15 F :g500 -0.0014 0.0021 -0.0034 -0.0006 -0.0013 0.0176 0.0022
|
||
16 F :g500 -0.0035 0.0029 0.0054 -0.0480 0.0000 -0.0835 0.0990
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.2179 -0.0000 -2.2236 0.2059
|
||
2 F :py 1.7871 0.0000 2.4543 -1.4593
|
||
3 F :py 0.1215 0.0000 3.9798 0.2581
|
||
4 F :py -0.1233 0.0000 0.3067 -0.0482
|
||
5 F :dyz 0.2392 0.0000 0.1719 -0.2775
|
||
6 F :dyz -0.7498 -0.0000 -0.4241 3.7346
|
||
7 F :dyz 1.1827 0.0000 0.8013 -0.7504
|
||
8 F :fxxy -0.0165 -0.1093 -0.0537 0.0272
|
||
9 F :fyyy -0.0165 0.0364 -0.0537 0.0272
|
||
10 F :fyzz -0.0336 -0.0000 -0.1400 -0.1441
|
||
11 F :fxxy 0.2216 0.1117 -0.3387 -0.2151
|
||
12 F :fyyy 0.2216 -0.0372 -0.3387 -0.2151
|
||
13 F :fyzz -1.3331 -0.0000 -1.2266 0.8478
|
||
14 F :g500 0.1203 0.3436 -0.0986 -0.4006
|
||
15 F :g500 0.1203 -0.1145 -0.0986 -0.4006
|
||
16 F :g500 0.2581 0.0000 0.3825 -0.7086
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0242 0.0846 0.0934 0.0000 0.0124 -0.0001 -0.2877
|
||
2 F :dxy 0.0266 0.1711 0.0825 0.0000 1.5328 0.6456 4.3828
|
||
3 F :dxy 0.5404 -0.4136 -0.1789 0.0000 0.1553 0.0793 -0.0785
|
||
4 F :fxyz -0.0066 0.0071 -0.0713 -0.0000 -0.3786 0.6535 0.0325
|
||
5 F :fxyz -0.0100 -0.2909 0.7798 0.0000 0.0945 -0.5738 0.1943
|
||
6 F :g500 -0.0071 0.0486 0.0675 -0.1787 -0.2580 -0.1934 -0.4048
|
||
7 F :g500 -0.0071 0.0486 0.0675 0.1787 -0.2580 -0.1934 -0.4048
|
||
8 F :g500 0.0008 0.0398 0.0315 -0.0000 -0.0299 0.3038 -1.0031
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7719
|
||
2 F :dxy 15.2994
|
||
3 F :dxy -0.4346
|
||
6 F :g500 -1.6326
|
||
7 F :g500 -1.6326
|
||
8 F :g500 -1.6362
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7112 -0.0006 -0.0416 -0.0255 -0.0846 0.0000 -0.0485
|
||
2 F :s 0.0105 0.6048 -0.3302 0.0970 -0.0738 0.0000 -0.3835
|
||
3 F :s -0.0019 -0.0060 0.2311 2.8028 -1.9613 0.0000 3.9641
|
||
4 F :s 0.0225 -0.2162 1.0055 77.5128 -77.8038 0.0000 116.7697
|
||
5 F :s -0.0035 0.2843 -23.2972 -63.2460 4.1562 -0.0000 -65.5854
|
||
6 F :pz -0.0369 0.4279 -0.1302 0.1847 0.0801 -0.0000 -0.3736
|
||
7 F :pz 0.0261 -0.0099 1.1499 5.4327 -1.6450 0.0000 10.9787
|
||
8 F :pz -0.0022 0.0622 -1.5684 -51.0266 47.2028 -0.0000 -86.2512
|
||
9 F :pz 0.0089 -0.0935 4.9654 9.0089 0.8794 0.0000 8.1164
|
||
10 F :dxx -0.0013 0.0030 0.0117 -0.0086 0.0534 0.0104 -0.0177
|
||
11 F :dyy -0.0013 0.0030 0.0117 -0.0086 0.0534 -0.0104 -0.0177
|
||
12 F :dzz 0.0011 -0.0017 0.0252 0.0725 -0.0015 0.0000 0.1233
|
||
13 F :dxx -0.0012 0.0044 0.1309 0.4426 0.0080 0.1231 0.8959
|
||
14 F :dyy -0.0012 0.0044 0.1309 0.4426 0.0080 -0.1231 0.8959
|
||
15 F :dzz -0.0067 0.0018 -0.3616 -0.3229 -0.8488 -0.0000 -1.2022
|
||
16 F :dxx 0.0009 -0.0013 1.1089 6.6949 -3.1301 1.0120 10.9159
|
||
17 F :dyy 0.0009 -0.0013 1.1089 6.6949 -3.1301 -1.0120 10.9159
|
||
18 F :dzz 0.0023 -0.0382 0.9027 11.3055 -8.8435 0.0000 17.3015
|
||
19 F :fxxz -0.0004 0.0002 -0.0156 -0.0346 -0.0159 -0.0148 -0.0799
|
||
20 F :fyyz -0.0004 0.0002 -0.0156 -0.0346 -0.0159 0.0148 -0.0799
|
||
21 F :fzzz -0.0008 0.0001 0.0205 0.0783 -0.0117 0.0000 0.1642
|
||
22 F :fxxz 0.0014 -0.0028 0.2386 2.5436 -1.7578 -0.2789 4.6221
|
||
23 F :fyyz 0.0014 -0.0028 0.2386 2.5436 -1.7578 0.2789 4.6221
|
||
24 F :fzzz 0.0011 -0.0003 0.2699 2.3543 -1.4563 0.0000 4.4169
|
||
25 F :g500 -0.0001 0.0005 0.0005 -0.0260 0.0290 -0.0016 -0.0516
|
||
26 F :g500 -0.0002 0.0010 0.0011 -0.0520 0.0579 -0.0000 -0.1032
|
||
27 F :g500 0.0001 -0.0004 0.0423 0.1452 -0.0103 0.0343 0.2930
|
||
28 F :g500 -0.0001 0.0005 0.0005 -0.0260 0.0290 0.0016 -0.0516
|
||
29 F :g500 0.0001 -0.0004 0.0423 0.1452 -0.0103 -0.0343 0.2930
|
||
30 F :g500 0.0004 -0.0009 0.0342 0.1354 -0.0277 0.0000 0.2666
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.2107 -0.0153 0.0000 0.1725 0.2733
|
||
2 F :s 1.2535 -0.1714 0.0000 0.6621 0.3642
|
||
3 F :s 0.8486 -4.2494 0.0000 -17.3309 -4.0396
|
||
4 F :s 99.5690-160.6797 0.0000 50.3075 53.5033
|
||
5 F :s 7.8923 53.8618 0.0000 -2.4841 26.3904
|
||
6 F :pz -0.0586 -0.7491 0.0000 -0.5125 0.5659
|
||
7 F :pz 1.0379 -19.9634 0.0000 12.7506 -7.1187
|
||
8 F :pz -59.1085 135.3911 -0.0000 -29.7364 -11.5194
|
||
9 F :pz -2.2033 -5.4918 -0.0000 0.3229 -3.8651
|
||
10 F :dxx -0.0785 0.0765 0.0001 -0.1010 -0.1634
|
||
11 F :dyy -0.0785 0.0765 -0.0001 -0.1010 -0.1634
|
||
12 F :dzz -0.0654 -0.2147 -0.0000 0.0233 -0.1359
|
||
13 F :dxx -0.1770 -1.4402 -0.2263 0.4783 -1.2100
|
||
14 F :dyy -0.1770 -1.4402 0.2263 0.4783 -1.2100
|
||
15 F :dzz 1.2163 2.6202 0.0000 -6.5706 2.5122
|
||
16 F :dxx 2.2652 -13.9298 -1.0941 1.7122 -3.3981
|
||
17 F :dyy 2.2652 -13.9298 1.0941 1.7122 -3.3981
|
||
18 F :dzz 8.8697 -23.5247 0.0000 3.1397 -0.5601
|
||
19 F :fxxz 0.0303 0.1534 0.0501 -0.2102 0.1048
|
||
20 F :fyyz 0.0303 0.1534 -0.0501 -0.2102 0.1048
|
||
21 F :fzzz -0.0059 -0.2945 -0.0000 0.2208 -0.1506
|
||
22 F :fxxz 1.9096 -7.8627 0.9412 0.2548 -1.1980
|
||
23 F :fyyz 1.9096 -7.8627 -0.9412 0.2548 -1.1980
|
||
24 F :fzzz 1.5639 -7.7069 0.0000 2.1658 -1.3794
|
||
25 F :g500 -0.0435 0.1044 -0.0011 -0.0964 -0.0413
|
||
26 F :g500 -0.0870 0.2088 -0.0000 -0.1927 -0.0827
|
||
27 F :g500 -0.0411 -0.5019 -0.1042 0.3246 -0.2897
|
||
28 F :g500 -0.0435 0.1044 0.0011 -0.0964 -0.0413
|
||
29 F :g500 -0.0411 -0.5019 0.1042 0.3246 -0.2897
|
||
30 F :g500 -0.0095 -0.4583 -0.0000 0.2537 -0.2161
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6754 -0.5224 -0.5620 -0.3603 0.8964 0.0000 -0.3851
|
||
2 F :px 0.0639 0.6293 -0.6207 -3.8745 -3.5163 -0.0000 2.0078
|
||
3 F :px 0.2702 -0.6246 -10.0707 34.1210 4.2416 0.0000 -28.1200
|
||
4 F :px 0.9064 3.4073 -2.6251 0.1481 -2.0431 0.0000 -0.1842
|
||
5 F :dxz 0.0103 -0.0103 0.0232 -0.0656 0.0054 0.0000 0.0014
|
||
6 F :dxz -0.0114 -0.1905 0.8077 -0.9664 0.9984 -0.0000 1.5629
|
||
7 F :dxz -0.0965 -0.9165 5.1723 -7.6870 2.0193 -0.0000 6.2106
|
||
8 F :fxxx 0.0006 0.0064 0.0020 -0.0545 -0.0402 0.0111 0.0766
|
||
9 F :fxyy 0.0006 0.0064 0.0020 -0.0545 -0.0402 -0.0333 0.0766
|
||
10 F :fxzz 0.0005 0.0243 -0.0573 0.0157 -0.1370 0.0000 -0.0209
|
||
11 F :fxxx 0.0107 0.1965 0.1081 -2.0648 -1.1151 -0.2420 2.0382
|
||
12 F :fxyy 0.0107 0.1965 0.1081 -2.0648 -1.1151 0.7259 2.0382
|
||
13 F :fxzz 0.0188 0.3104 -0.4271 -1.2944 -1.8901 -0.0000 0.6328
|
||
14 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 0.0225 -0.0195
|
||
15 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 -0.0674 -0.0195
|
||
16 F :g500 0.0005 -0.0077 0.0388 -0.0760 0.0428 0.0000 0.0471
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -1.1614 1.1564 0.0000 -3.3643
|
||
2 F :px -4.4345 -4.0761 0.0000 -0.6446
|
||
3 F :px 1.1537 -12.0403 -0.0000 5.5737
|
||
4 F :px -0.9527 -0.6946 -0.0000 0.6879
|
||
5 F :dxz 0.2678 -0.4550 -0.0000 -0.0618
|
||
6 F :dxz 2.8877 8.5983 0.0000 1.0358
|
||
7 F :dxz 2.3396 3.0841 0.0000 -0.4051
|
||
8 F :fxxx -0.0400 0.0445 0.0587 0.1023
|
||
9 F :fxyy -0.0400 0.0445 -0.1761 0.1023
|
||
10 F :fxzz -0.2043 -0.5586 -0.0000 -0.4626
|
||
11 F :fxxx -0.8543 0.6986 -0.1818 -0.4911
|
||
12 F :fxyy -0.8543 0.6986 0.5455 -0.4911
|
||
13 F :fxzz -2.0477 -0.6655 0.0000 -0.5875
|
||
14 F :g500 0.1070 -0.8459 0.2135 -0.1022
|
||
15 F :g500 0.1070 -0.8459 -0.6406 -0.1022
|
||
16 F :g500 0.2086 -0.1164 -0.0000 0.2195
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6754 -0.5224 -0.5620 -0.3603 0.8964 0.0000 -0.3851
|
||
2 F :py 0.0639 0.6293 -0.6207 -3.8745 -3.5163 -0.0000 2.0078
|
||
3 F :py 0.2702 -0.6246 -10.0707 34.1210 4.2416 0.0000 -28.1200
|
||
4 F :py 0.9064 3.4073 -2.6251 0.1481 -2.0431 0.0000 -0.1842
|
||
5 F :dyz 0.0103 -0.0103 0.0232 -0.0656 0.0054 0.0000 0.0014
|
||
6 F :dyz -0.0114 -0.1905 0.8077 -0.9664 0.9984 -0.0000 1.5629
|
||
7 F :dyz -0.0965 -0.9165 5.1723 -7.6870 2.0193 -0.0000 6.2106
|
||
8 F :fxxy 0.0006 0.0064 0.0020 -0.0545 -0.0402 -0.0333 0.0766
|
||
9 F :fyyy 0.0006 0.0064 0.0020 -0.0545 -0.0402 0.0111 0.0766
|
||
10 F :fyzz 0.0005 0.0243 -0.0573 0.0157 -0.1370 0.0000 -0.0209
|
||
11 F :fxxy 0.0107 0.1965 0.1081 -2.0648 -1.1151 0.7259 2.0382
|
||
12 F :fyyy 0.0107 0.1965 0.1081 -2.0648 -1.1151 -0.2420 2.0382
|
||
13 F :fyzz 0.0188 0.3104 -0.4271 -1.2944 -1.8901 -0.0000 0.6328
|
||
14 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 -0.0674 -0.0195
|
||
15 F :g500 0.0010 0.0041 -0.0002 -0.0440 -0.0233 0.0225 -0.0195
|
||
16 F :g500 0.0005 -0.0077 0.0388 -0.0760 0.0428 -0.0000 0.0471
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -1.1614 1.1564 0.0000 -3.3643
|
||
2 F :py -4.4345 -4.0761 0.0000 -0.6446
|
||
3 F :py 1.1537 -12.0403 -0.0000 5.5737
|
||
4 F :py -0.9527 -0.6946 0.0000 0.6879
|
||
5 F :dyz 0.2678 -0.4550 -0.0000 -0.0618
|
||
6 F :dyz 2.8877 8.5983 0.0000 1.0358
|
||
7 F :dyz 2.3396 3.0841 0.0000 -0.4051
|
||
8 F :fxxy -0.0400 0.0445 -0.1761 0.1023
|
||
9 F :fyyy -0.0400 0.0445 0.0587 0.1023
|
||
10 F :fyzz -0.2043 -0.5586 -0.0000 -0.4626
|
||
11 F :fxxy -0.8543 0.6986 0.5455 -0.4911
|
||
12 F :fyyy -0.8543 0.6986 -0.1818 -0.4911
|
||
13 F :fyzz -2.0477 -0.6655 0.0000 -0.5875
|
||
14 F :g500 0.1070 -0.8459 -0.6406 -0.1022
|
||
15 F :g500 0.1070 -0.8459 0.2135 -0.1022
|
||
16 F :g500 0.2086 -0.1164 -0.0000 0.2195
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0208 0.0001 0.3026 -0.0396 -0.0000 -0.3375 -0.0511
|
||
2 F :dxy 0.2462 -0.4526 0.5307 3.0924 0.0000 3.6689 -3.2471
|
||
3 F :dxy 2.0241 -2.1882 1.2728 1.2215 0.0000 -0.6438 -0.6928
|
||
4 F :fxyz -0.0296 0.1002 -0.0818 -0.2768 -0.0000 0.1158 1.9367
|
||
5 F :fxyz -0.5579 1.8823 -2.0405 -1.7827 0.0000 1.1379 1.4196
|
||
6 F :g500 -0.0032 -0.0022 0.1835 -0.2200 -0.2448 -0.5821 0.1637
|
||
7 F :g500 -0.0032 -0.0022 0.1835 -0.2200 0.2448 -0.5821 0.1637
|
||
8 F :g500 0.0685 -0.2084 0.3214 0.6892 -0.0000 -0.8456 -0.7863
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.8208
|
||
2 F :dxy 15.9416
|
||
3 F :dxy -0.3425
|
||
4 F :fxyz -0.2484
|
||
5 F :fxyz -0.2968
|
||
6 F :g500 -1.6620
|
||
7 F :g500 -1.6620
|
||
8 F :g500 -1.5065
|
||
|
||
Total CPU time used in SIRIUS : 0.71 seconds
|
||
Total wall time used in SIRIUS : 0.38 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:04:37 2020
|
||
Host name : nazare089.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 -26.9462
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.7640
|
||
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 : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -192.7959162914927163
|
||
Iter. 1: Coupled cluster CC2 energy : -192.7958926759119436
|
||
Iter. 2: Coupled cluster CC2 energy : -192.7975121873693638
|
||
Iter. 3: Coupled cluster CC2 energy : -192.7976859569570536
|
||
Iter. 4: Coupled cluster CC2 energy : -192.7976535567796930
|
||
Iter. 5: Coupled cluster CC2 energy : -192.7976511010922991
|
||
Iter. 6: Coupled cluster CC2 energy : -192.7976516326139631
|
||
Iter. 7: Coupled cluster CC2 energy : -192.7976517452752603
|
||
Iter. 8: Coupled cluster CC2 energy : -192.7976517366480209
|
||
|
||
CC2 energy converged to within 0.10D-07 is -192.797651736648
|
||
Final 2-norm of the CC vector function: 9.62426308D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -192.2530105545
|
||
|
||
Total MP2 energy: -192.7959162915
|
||
|
||
Total CC2 energy: -192.7976517366
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5254120954 14.2971903977
|
||
2 0.6692223640 18.2104668674
|
||
3 0.9670084602 26.3136387443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -192.272239641203583
|
||
@@ 1 2 -192.128429372694256
|
||
@@ 1 3 -191.830643276467015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9189 %
|
||
|
||
Double Excitation Contribution : 2.0811 %
|
||
|
||
||T1||/||T2|| : 6.8595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.698454 |
|
||
| 7 7 | 1 1 | 128 | | 0.698455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053700 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053701 |
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.036805 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.036806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.197908
|
||
|
||
Printed all double excitations greater than 0.028852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6872 %
|
||
|
||
Double Excitation Contribution : 4.3128 %
|
||
|
||
||T1||/||T2|| : 4.7103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.683370 |
|
||
| 7 7 | 1 1 | 128 | | 0.683373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.062918 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.104060 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.062917 |
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.050438 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.069098 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.050443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195640
|
||
|
||
Printed all double excitations greater than 0.041534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7100 %
|
||
|
||
Double Excitation Contribution : 99.2900 %
|
||
|
||
||T1||/||T2|| : 0.0846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | -0.049305 |
|
||
| 6 6 | 1 1 | 113 | | 0.046550 |
|
||
| 7 7 | 1 1 | 128 | | 0.046558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.703014 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.703162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
Printed all single excitations greater than 0.016852
|
||
|
||
Printed all double excitations greater than 0.199289
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4774914864 12.9932042926
|
||
2 0.5015392026 13.6475759389
|
||
3 1.0072901367 27.4097589194
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -192.320160250279713
|
||
@@ 1 2 -192.296112534025440
|
||
@@ 1 3 -191.790361599994725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4707 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3016 % / 0.2277 %
|
||
|
||
||T1||/||T2|| : 13.7090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.701035 |
|
||
| 7 7 | 1 1 | 128 | | 0.701035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.037639 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.017650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199470
|
||
|
||
|
||
Printed all double excitations greater than 0.014550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1501 % / 0.4987 %
|
||
|
||
||T1||/||T2|| : 12.3740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.702755 |
|
||
| 7 7 | 1 1 | 128 | | -0.702755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.043316 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.024118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199350
|
||
|
||
|
||
Printed all double excitations greater than 0.016110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5303 %
|
||
|
||
Double Excitation Contribution (+/-): 99.4680 % / 0.0017 %
|
||
|
||
||T1||/||T2|| : 0.0730
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.048010 |
|
||
| 7 7 | 1 1 | 128 | | 0.048010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.997318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.014565
|
||
|
||
|
||
Printed all double excitations greater than 0.199469
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1661469552 4.5210886338
|
||
2 0.7919765713 21.5507787681
|
||
3 1.0358881064 28.1879492611
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -192.631504781429072
|
||
@@ 2 2 -192.005675165303984
|
||
@@ 2 3 -191.761763630273094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7143 %
|
||
|
||
Double Excitation Contribution : 4.2857 %
|
||
|
||
||T1||/||T2|| : 4.7258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.975944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.101375 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.123738 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.043539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.195667
|
||
|
||
Printed all double excitations greater than 0.041404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9530 %
|
||
|
||
Double Excitation Contribution : 6.0470 %
|
||
|
||
||T1||/||T2|| : 3.9417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | -0.966520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | 0.111252 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | 0.088401 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.122258 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.072663 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.050791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.193859
|
||
|
||
Printed all double excitations greater than 0.049181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1946 %
|
||
|
||
Double Excitation Contribution : 99.8054 %
|
||
|
||
||T1||/||T2|| : 0.0442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 4 1 | 84 | | 0.031122 |
|
||
| 8 7 | 1 1 | 109 | | -0.031131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.499499 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.499492 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.499502 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.499516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.008823
|
||
|
||
Printed all double excitations greater than 0.199805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1519221166 4.1340110854
|
||
2 0.7698138958 20.9477016891
|
||
3 1.0366427132 28.2084831566
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -192.645729620024298
|
||
@@ 2 2 -192.027837840835929
|
||
@@ 2 3 -191.761009023476987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7440 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3749 % / 0.8811 %
|
||
|
||
||T1||/||T2|| : 8.8668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.988891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.042113 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.050462 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.050666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198740
|
||
|
||
|
||
Printed all double excitations greater than 0.022414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3957 % / 1.0174 %
|
||
|
||
||T1||/||T2|| : 8.3526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.987133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.025386 |
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.044030 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.035661 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.044126 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.026718 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.032642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198582
|
||
|
||
|
||
Printed all double excitations greater than 0.023775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7183 %
|
||
|
||
Double Excitation Contribution (+/-): 51.3626 % / 47.9191 %
|
||
|
||
||T1||/||T2|| : 0.0851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.038768 |
|
||
| 5 6 | 3 1 | 83 | | 0.054025 |
|
||
| 5 6 | 4 1 | 84 | | -0.034829 |
|
||
| 8 7 | 1 1 | 109 | | -0.035013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.208689 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.716648 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.595598 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.204601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.016950
|
||
|
||
|
||
Printed all double excitations greater than 0.199280
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1661471967 4.5210952042
|
||
2 0.7919764450 21.5507753301
|
||
3 1.0358881030 28.1879491704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -192.631504539971644
|
||
@@ 3 2 -192.005675291648942
|
||
@@ 3 3 -191.761763633605057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7144 %
|
||
|
||
Double Excitation Contribution : 4.2856 %
|
||
|
||
||T1||/||T2|| : 4.7259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.975944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.101372 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.123739 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.043540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.195667
|
||
|
||
Printed all double excitations greater than 0.041404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9530 %
|
||
|
||
Double Excitation Contribution : 6.0470 %
|
||
|
||
||T1||/||T2|| : 3.9417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | -0.966520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | 0.111253 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | 0.088401 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.072663 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.122258 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.050791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.193859
|
||
|
||
Printed all double excitations greater than 0.049181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1946 %
|
||
|
||
Double Excitation Contribution : 99.8054 %
|
||
|
||
||T1||/||T2|| : 0.0442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 4 1 | 92 | | -0.031121 |
|
||
| 8 6 | 1 1 | 81 | | -0.031127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.499533 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.499511 |
|
||
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.499518 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.499448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.008823
|
||
|
||
Printed all double excitations greater than 0.199805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1519219682 4.1340070479
|
||
2 0.7698149230 20.9477296402
|
||
3 1.0366424549 28.2084761276
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -192.645729768400969
|
||
@@ 3 2 -192.027836813653551
|
||
@@ 3 3 -191.761009281785647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7440 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3749 % / 0.8811 %
|
||
|
||
||T1||/||T2|| : 8.8668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.988891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.050464 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.050666 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.042111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198740
|
||
|
||
|
||
Printed all double excitations greater than 0.022414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3957 % / 1.0174 %
|
||
|
||
||T1||/||T2|| : 8.3527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.987133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.044028 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.026718 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.044125 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.025389 |
|
||
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.035660 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.032642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198582
|
||
|
||
|
||
Printed all double excitations greater than 0.023775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7243 %
|
||
|
||
Double Excitation Contribution (+/-): 51.1592 % / 48.1165 %
|
||
|
||
||T1||/||T2|| : 0.0854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.038930 |
|
||
| 5 7 | 3 1 | 91 | | 0.054542 |
|
||
| 5 7 | 4 1 | 92 | | 0.034855 |
|
||
| 8 6 | 1 1 | 81 | | -0.034856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.220732 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.715227 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.600152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.017021
|
||
|
||
|
||
Printed all double excitations greater than 0.199274
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5216327801 14.1943499956
|
||
2 0.5254121996 14.2971932307
|
||
3 0.9671081034 26.3163501731
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -192.276018956555021
|
||
@@ 4 2 -192.272239537091366
|
||
@@ 4 3 -191.830543633289238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6055 %
|
||
|
||
Double Excitation Contribution : 2.3945 %
|
||
|
||
||T1||/||T2|| : 6.3845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.697039 |
|
||
| 7 6 | 1 1 | 55 | | 0.697039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.048525 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.048525 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.048525 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.048525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.197591
|
||
|
||
Printed all double excitations greater than 0.030949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8832 %
|
||
|
||
Double Excitation Contribution : 3.1168 %
|
||
|
||
||T1||/||T2|| : 5.5753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.694751 |
|
||
| 7 6 | 1 1 | 55 | | 0.694751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.041593 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.056639 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.050197 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.056639 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.050197 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.042425 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.042425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.196858
|
||
|
||
Printed all double excitations greater than 0.035309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1459 %
|
||
|
||
Double Excitation Contribution : 99.8541 %
|
||
|
||
||T1||/||T2|| : 0.0382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.026355 |
|
||
| 7 6 | 1 1 | 55 | | 0.026355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.998553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9992
|
||
|
||
Printed all single excitations greater than 0.007639
|
||
|
||
Printed all double excitations greater than 0.199854
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5015392026 13.6475759389
|
||
2 0.5197663412 14.1435616109
|
||
3 0.9671093059 26.3163828948
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -192.296112534025411
|
||
@@ 4 2 -192.277885395406713
|
||
@@ 4 3 -191.830542430787318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1501 % / 0.4987 %
|
||
|
||
||T1||/||T2|| : 12.3740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.702755 |
|
||
| 7 6 | 1 1 | 55 | | 0.702755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.023265 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.020051 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.023265 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.020051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199350
|
||
|
||
|
||
Printed all double excitations greater than 0.016110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1591 % / 0.7037 %
|
||
|
||
||T1||/||T2|| : 10.7196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.702526 |
|
||
| 7 6 | 1 1 | 55 | | -0.702526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.020740 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.027681 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.021180 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027681 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021180 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.021230 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.021230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0012 % / 99.4143 %
|
||
|
||
||T1||/||T2|| : 0.0767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.052713 |
|
||
| 7 6 | 1 1 | 55 | | 0.052713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.996495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.015291
|
||
|
||
|
||
Printed all double excitations greater than 0.199415
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1372829442 3.7356589393
|
||
2 0.1662093237 4.5227857658
|
||
3 1.0168211676 27.6691114653
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -192.660368792478891
|
||
@@ 5 2 -192.631442412973740
|
||
@@ 5 3 -191.780830569014910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9043 %
|
||
|
||
Double Excitation Contribution : 3.0957 %
|
||
|
||
||T1||/||T2|| : 5.5949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.694756 |
|
||
| 3 7 | 1 1 | 129 | | -0.694756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046276 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.080591 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046275 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.080590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.196880
|
||
|
||
Printed all double excitations greater than 0.035189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3294 %
|
||
|
||
Double Excitation Contribution : 3.6706 %
|
||
|
||
||T1||/||T2|| : 5.1228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.692435 |
|
||
| 3 7 | 1 1 | 129 | | 0.692435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.066194 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.083032 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.066191 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.083033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.196295
|
||
|
||
Printed all double excitations greater than 0.038318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2622 %
|
||
|
||
Double Excitation Contribution : 99.7378 %
|
||
|
||
||T1||/||T2|| : 0.0513
|
||
|
||
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 | 87 | | -0.025133 |
|
||
| 2 6 | 1 1 | 114 | | 0.018533 |
|
||
| 2 6 | 2 1 | 115 | | 0.012105 |
|
||
| 2 6 | 3 1 | 116 | | 0.018624 |
|
||
| 3 7 | 1 1 | 129 | | 0.018533 |
|
||
| 3 7 | 2 1 | 130 | | 0.012106 |
|
||
| 3 7 | 3 1 | 131 | | 0.018621 |
|
||
| 5 1 | 1 2 | 29 | | -0.016903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.706113 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.706134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.010241
|
||
|
||
Printed all double excitations greater than 0.199738
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1054451500 2.8693084898
|
||
2 0.1258847396 3.4254980155
|
||
3 1.0166747197 27.6651264144
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -192.692206586643607
|
||
@@ 5 2 -192.671766997045580
|
||
@@ 5 3 -191.780977016944007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2853 % / 0.5070 %
|
||
|
||
||T1||/||T2|| : 11.1901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.701148 |
|
||
| 3 7 | 1 1 | 129 | | 0.701156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.027343 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022633 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026549 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022633 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026549 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.027343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199206
|
||
|
||
|
||
Printed all double excitations greater than 0.017802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2366 % / 0.6447 %
|
||
|
||
||T1||/||T2|| : 10.6056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.702084 |
|
||
| 3 7 | 1 1 | 129 | | 0.702085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.021169 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.032020 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.027081 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.032019 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027080 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.021169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199117
|
||
|
||
|
||
Printed all double excitations greater than 0.018775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 99.6874 %
|
||
|
||
||T1||/||T2|| : 0.0558
|
||
|
||
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 | 87 | | 0.047482 |
|
||
| 5 1 | 1 2 | 29 | | -0.021645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.706034 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.705937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.011151
|
||
|
||
|
||
Printed all double excitations greater than 0.199689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1619461966 4.4067801758
|
||
2 0.3164089852 8.6099264647
|
||
3 0.8184685811 22.2716630232
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -192.635705540091436
|
||
@@ 6 2 -192.481242751413589
|
||
@@ 6 3 -191.979183155579364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6134 %
|
||
|
||
Double Excitation Contribution : 3.3866 %
|
||
|
||
||T1||/||T2|| : 5.3412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.971058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.047967 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.096846 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.076897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196584
|
||
|
||
Printed all double excitations greater than 0.036805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4434 %
|
||
|
||
Double Excitation Contribution : 3.5566 %
|
||
|
||
||T1||/||T2|| : 5.2074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.969444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.038798 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.039120 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.100239 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.085660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196411
|
||
|
||
Printed all double excitations greater than 0.037718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9698 %
|
||
|
||
Double Excitation Contribution : 2.0302 %
|
||
|
||
||T1||/||T2|| : 6.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 84 | | -0.699492 |
|
||
| 4 7 | 1 1 | 109 | | 0.699494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.031633 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.031645 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.031594 |
|
||
| 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.031708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197959
|
||
|
||
Printed all double excitations greater than 0.028497
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1426886100 3.8827545881
|
||
2 0.3115960478 8.4789597746
|
||
3 0.7979377142 21.7129897177
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -192.654963126683015
|
||
@@ 6 2 -192.486055688863161
|
||
@@ 6 3 -191.999714022412775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2641 % / 0.6455 %
|
||
|
||
||T1||/||T2|| : 10.4375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.984131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.039138 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.031017 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.038190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3605 % / 0.8163 %
|
||
|
||
||T1||/||T2|| : 9.1636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.982303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.046764 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.038517 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.043108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.021697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1773 % / 0.3926 %
|
||
|
||
||T1||/||T2|| : 13.2091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 84 | | -0.702480 |
|
||
| 4 7 | 1 1 | 109 | | -0.702480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.018710 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.015193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.199429
|
||
|
||
|
||
Printed all double excitations greater than 0.015098
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1619462554 4.4067817771
|
||
2 0.3164090434 8.6099280471
|
||
3 0.8184688076 22.2716691878
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -192.635705481247584
|
||
@@ 7 2 -192.481242693259787
|
||
@@ 7 3 -191.979182929035659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6134 %
|
||
|
||
Double Excitation Contribution : 3.3866 %
|
||
|
||
||T1||/||T2|| : 5.3412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.971058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.047967 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.096846 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.076897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196584
|
||
|
||
Printed all double excitations greater than 0.036805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4434 %
|
||
|
||
Double Excitation Contribution : 3.5566 %
|
||
|
||
||T1||/||T2|| : 5.2074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.969444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.039121 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.038798 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.085659 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.100238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196411
|
||
|
||
Printed all double excitations greater than 0.037718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9700 %
|
||
|
||
Double Excitation Contribution : 2.0300 %
|
||
|
||
||T1||/||T2|| : 6.9471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 92 | | -0.699500 |
|
||
| 4 6 | 1 1 | 82 | | -0.699488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.031632 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.031645 |
|
||
| 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.031605 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.031657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197960
|
||
|
||
Printed all double excitations greater than 0.028495
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1426888858 3.8827620928
|
||
2 0.3115962515 8.4789653191
|
||
3 0.7979390382 21.7130257454
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -192.654962850892900
|
||
@@ 7 2 -192.486055485106704
|
||
@@ 7 3 -191.999712698416459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2641 % / 0.6455 %
|
||
|
||
||T1||/||T2|| : 10.4373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.984131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.031019 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.039141 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.038192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3605 % / 0.8163 %
|
||
|
||
||T1||/||T2|| : 9.1635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.982303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.038517 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.043109 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.046764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.021697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1772 % / 0.3925 %
|
||
|
||
||T1||/||T2|| : 13.2108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 92 | | 0.702627 |
|
||
| 4 6 | 1 1 | 82 | | -0.702333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.018692 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.015186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.199429
|
||
|
||
|
||
Printed all double excitations greater than 0.015096
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1372828695 3.7356569085
|
||
2 0.1426065431 3.8805214353
|
||
3 1.0169492163 27.6725958469
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -192.660368867108133
|
||
@@ 8 2 -192.655045193543515
|
||
@@ 8 3 -191.780702520344050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9043 %
|
||
|
||
Double Excitation Contribution : 3.0957 %
|
||
|
||
||T1||/||T2|| : 5.5949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.694758 |
|
||
| 3 6 | 1 1 | 55 | | 0.694755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.065171 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.061696 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.065171 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.061697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.196880
|
||
|
||
Printed all double excitations greater than 0.035189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1454 %
|
||
|
||
Double Excitation Contribution : 2.8546 %
|
||
|
||
||T1||/||T2|| : 5.8337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.695568 |
|
||
| 3 6 | 1 1 | 55 | | -0.695538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.065468 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.057747 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.065470 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.057750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.197125
|
||
|
||
Printed all double excitations greater than 0.033791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0618 %
|
||
|
||
Double Excitation Contribution : 99.9382 %
|
||
|
||
||T1||/||T2|| : 0.0249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.014418 |
|
||
| 2 7 | 2 1 | 71 | | -0.007310 |
|
||
| 2 7 | 3 1 | 72 | | 0.006737 |
|
||
| 3 6 | 1 1 | 55 | | 0.014417 |
|
||
| 3 6 | 2 1 | 56 | | 0.007316 |
|
||
| 3 6 | 3 1 | 57 | | -0.006742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.706845 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.706878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.004973
|
||
|
||
Printed all double excitations greater than 0.199938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1258845362 3.4254924799
|
||
2 0.1433971839 3.9020358650
|
||
3 1.0167038212 27.6659183062
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -192.671767200473596
|
||
@@ 8 2 -192.654254552773494
|
||
@@ 8 3 -191.780947915455556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2366 % / 0.6446 %
|
||
|
||
||T1||/||T2|| : 10.6056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.702085 |
|
||
| 3 6 | 1 1 | 55 | | 0.702085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.021168 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030428 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.021168 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.028672 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.030428 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.028672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199117
|
||
|
||
|
||
Printed all double excitations greater than 0.018775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2582 % / 0.7365 %
|
||
|
||
||T1||/||T2|| : 9.9768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.702234 |
|
||
| 3 6 | 1 1 | 55 | | 0.702234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.021612 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030953 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.021612 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.031320 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030953 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.031320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199003
|
||
|
||
|
||
Printed all double excitations greater than 0.019947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1712 %
|
||
|
||
Double Excitation Contribution (+/-): 64.6634 % / 35.1654 %
|
||
|
||
||T1||/||T2|| : 0.0414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.010958 |
|
||
| 2 7 | 2 1 | 71 | | 0.009562 |
|
||
| 2 7 | 3 1 | 72 | | 0.025318 |
|
||
| 3 6 | 1 1 | 55 | | -0.010958 |
|
||
| 3 6 | 2 1 | 56 | | -0.009562 |
|
||
| 3 6 | 3 1 | 57 | | -0.025318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.804132 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.419310 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.419310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.008275
|
||
|
||
|
||
Printed all double excitations greater than 0.199829
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -192.7976517366480209
|
||
Iter. 1: Coupled cluster CCSD energy : -192.7836294608757726
|
||
Iter. 2: Coupled cluster CCSD energy : -192.7892533594075815
|
||
Iter. 3: Coupled cluster CCSD energy : -192.7903267073755558
|
||
Iter. 4: Coupled cluster CCSD energy : -192.7901737780809412
|
||
Iter. 5: Coupled cluster CCSD energy : -192.7901590144274735
|
||
Iter. 6: Coupled cluster CCSD energy : -192.7901596704294889
|
||
Iter. 7: Coupled cluster CCSD energy : -192.7901585639498876
|
||
Iter. 8: Coupled cluster CCSD energy : -192.7901584421522614
|
||
Iter. 9: Coupled cluster CCSD energy : -192.7901584542237003
|
||
Iter. 10: Coupled cluster CCSD energy : -192.7901584354883369
|
||
Iter. 11: Coupled cluster CCSD energy : -192.7901584404085042
|
||
|
||
CCSD energy converged to within 0.10D-07 is -192.790158440409
|
||
Final 2-norm of the CC vector function: 2.65814868D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -192.2530105545
|
||
|
||
Total RSTAR energy: -192.7976517366
|
||
|
||
Total CCSD energy: -192.7901584404
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
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 0.5072443881 13.8028219330
|
||
2 0.5124287062 13.9438944043
|
||
3 0.5310010605 14.4492738720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -192.282914052306552
|
||
@@ 1 2 -192.277729734219065
|
||
@@ 1 3 -192.259157379951745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.1564 %
|
||
|
||
Double Excitation Contribution : 38.8436 %
|
||
|
||
||T1||/||T2|| : 1.2548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.551632 |
|
||
| 7 7 | 1 1 | 128 | | 0.551632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.307817 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.307817 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.217480 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.145998 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.217480 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.145998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.156405
|
||
|
||
Printed all double excitations greater than 0.124649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4251 %
|
||
|
||
Double Excitation Contribution : 99.5749 %
|
||
|
||
||T1||/||T2|| : 0.0653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.045440 |
|
||
| 7 7 | 1 1 | 128 | | -0.045440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.415130 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.415130 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.240100 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.240100 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.637300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9329
|
||
|
||
Printed all single excitations greater than 0.013040
|
||
|
||
Printed all double excitations greater than 0.199574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.3580 %
|
||
|
||
Double Excitation Contribution : 49.6420 %
|
||
|
||
||T1||/||T2|| : 1.0072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.501008 |
|
||
| 7 7 | 1 1 | 128 | | 0.501008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.197818 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.197818 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.359359 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.167813 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.359359 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.167813 |
|
||
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.179890 |
|
||
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.179890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.141927
|
||
|
||
Printed all double excitations greater than 0.140914
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
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 0.4709631226 12.8155584776
|
||
2 0.4937113501 13.4345692369
|
||
3 0.5377380957 14.6325979277
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -192.319195317816678
|
||
@@ 1 2 -192.296447090288922
|
||
@@ 1 3 -192.252420344660095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6810 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1068 % / 0.2122 %
|
||
|
||
||T1||/||T2|| : 8.6495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.698027 |
|
||
| 7 7 | 1 1 | 128 | | 0.698027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.039486 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.090617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198677
|
||
|
||
|
||
Printed all double excitations greater than 0.022970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3486 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1153 % / 2.5361 %
|
||
|
||
||T1||/||T2|| : 6.0593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.695427 |
|
||
| 7 7 | 1 1 | 128 | | -0.695427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.045446 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.121572 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | -0.073614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.197331
|
||
|
||
|
||
Printed all double excitations greater than 0.032566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0108 % / 97.1612 %
|
||
|
||
||T1||/||T2|| : 0.1706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.118606 |
|
||
| 7 7 | 1 1 | 128 | | -0.118606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | 0.962271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.033633
|
||
|
||
|
||
Printed all double excitations greater than 0.197152
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.1726754335 4.6987375635
|
||
2 0.5531788475 15.0527621572
|
||
3 0.6525639709 17.7571689350
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -192.617483006948021
|
||
@@ 2 2 -192.236979592871336
|
||
@@ 2 3 -192.137594469463266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7751 %
|
||
|
||
Double Excitation Contribution : 4.2249 %
|
||
|
||
||T1||/||T2|| : 4.7612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.975799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.089609 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.123599 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.054606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.195729
|
||
|
||
Printed all double excitations greater than 0.041109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0189 %
|
||
|
||
Double Excitation Contribution : 99.9811 %
|
||
|
||
||T1||/||T2|| : 0.0137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.005200 |
|
||
| 2 1 | 1 2 | 16 | | 0.003912 |
|
||
| 5 6 | 1 1 | 81 | | 0.011432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.337534 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.386000 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.794857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.002749
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0402 %
|
||
|
||
Double Excitation Contribution : 99.9598 %
|
||
|
||
||T1||/||T2|| : 0.0200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 4 1 | 84 | | 0.014056 |
|
||
| 8 7 | 1 1 | 109 | | -0.014056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.479975 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.479972 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.479973 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.479976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.004008
|
||
|
||
Printed all double excitations greater than 0.199960
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.1570267716 4.2729158140
|
||
2 0.5029855583 13.6869332795
|
||
3 0.5290639966 14.3965636827
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -192.633131668781317
|
||
@@ 2 2 -192.287172882087532
|
||
@@ 2 3 -192.261094443825755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2699 % / 0.8648 %
|
||
|
||
||T1||/||T2|| : 9.3343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.988805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.034235 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.046784 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.051019 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.022530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 43.4549 % / 56.5443 %
|
||
|
||
||T1||/||T2|| : 0.0027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.001020 |
|
||
| 2 1 | 1 1 | 1 | | 0.000629 |
|
||
| 5 6 | 2 1 | 82 | | -0.001666 |
|
||
| 5 6 | 3 1 | 83 | | 0.000668 |
|
||
| 6 5 | 1 1 | 66 | | 0.000758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.546856 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.626310 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.237790 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.385984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
|
||
Printed all single excitations greater than 0.000538
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0246 % / 99.9735 %
|
||
|
||
||T1||/||T2|| : 0.0044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 4 1 | 84 | | -0.002983 |
|
||
| 8 7 | 1 1 | 109 | | 0.002984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.476419 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.476420 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.476420 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.476419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
|
||
Printed all single excitations greater than 0.000885
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.1726754336 4.6987375672
|
||
2 0.5531788480 15.0527621699
|
||
3 0.6525639710 17.7571689358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -192.617483006814098
|
||
@@ 3 2 -192.236979592401610
|
||
@@ 3 3 -192.137594469432401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7751 %
|
||
|
||
Double Excitation Contribution : 4.2249 %
|
||
|
||
||T1||/||T2|| : 4.7612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.975799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.089609 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.123599 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.054606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.195729
|
||
|
||
Printed all double excitations greater than 0.041109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0189 %
|
||
|
||
Double Excitation Contribution : 99.9811 %
|
||
|
||
||T1||/||T2|| : 0.0137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.005200 |
|
||
| 3 1 | 1 2 | 16 | | 0.003912 |
|
||
| 5 7 | 1 1 | 89 | | 0.011432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.386000 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.337534 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.794857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.002749
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0402 %
|
||
|
||
Double Excitation Contribution : 99.9598 %
|
||
|
||
||T1||/||T2|| : 0.0200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 4 1 | 92 | | -0.014056 |
|
||
| 8 6 | 1 1 | 81 | | -0.014056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.479986 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.479954 |
|
||
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.479976 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.479980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.004008
|
||
|
||
Printed all double excitations greater than 0.199960
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.1570269014 4.2729193465
|
||
2 0.5029855559 13.6869332136
|
||
3 0.5500269433 14.9669944787
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -192.633131538965984
|
||
@@ 3 2 -192.287172884509772
|
||
@@ 3 3 -192.240131497154351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2699 % / 0.8648 %
|
||
|
||
||T1||/||T2|| : 9.3343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.988805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.046784 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.051019 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.034235 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.022530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 43.4549 % / 56.5444 %
|
||
|
||
||T1||/||T2|| : 0.0027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.001021 |
|
||
| 3 1 | 1 1 | 1 | | 0.000628 |
|
||
| 5 7 | 2 1 | 90 | | -0.001666 |
|
||
| 5 7 | 3 1 | 91 | | 0.000673 |
|
||
| 7 5 | 1 1 | 66 | | 0.000759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.237821 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.546822 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.626310 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.386016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
|
||
Printed all single excitations greater than 0.000539
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7604 %
|
||
|
||
Double Excitation Contribution (+/-): 53.7038 % / 45.5359 %
|
||
|
||
||T1||/||T2|| : 0.0875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.058320 |
|
||
| 5 7 | 2 1 | 90 | | 0.063349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.528980 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.695305 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.328702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
|
||
Printed all single excitations greater than 0.017440
|
||
|
||
|
||
Printed all double excitations greater than 0.199238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.5072442705 13.8028187329
|
||
2 0.5134625662 13.9720271666
|
||
3 0.5310010349 14.4492731776
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -192.282914169908764
|
||
@@ 4 2 -192.276695874196832
|
||
@@ 4 3 -192.259157405471285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.3761 %
|
||
|
||
Double Excitation Contribution : 53.6239 %
|
||
|
||
||T1||/||T2|| : 0.9300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.480370 |
|
||
| 7 6 | 1 1 | 55 | | 0.480370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.378771 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.169428 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.366675 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.366675 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.169428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.136200
|
||
|
||
Printed all double excitations greater than 0.146457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2767 %
|
||
|
||
Double Excitation Contribution : 9.7233 %
|
||
|
||
||T1||/||T2|| : 3.0471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.670165 |
|
||
| 7 6 | 1 1 | 55 | | 0.670165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.137159 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.137159 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.137159 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.137159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.190028
|
||
|
||
Printed all double excitations greater than 0.062364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.7545 %
|
||
|
||
Double Excitation Contribution : 64.2455 %
|
||
|
||
||T1||/||T2|| : 0.7460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.422159 |
|
||
| 7 6 | 1 1 | 55 | | 0.422159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.605595 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.318256 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.318256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
Printed all single excitations greater than 0.119590
|
||
|
||
Printed all double excitations greater than 0.160307
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.4846222813 13.1872430934
|
||
2 0.4937117157 13.4345791849
|
||
3 0.5148782221 14.0105491227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -192.305536159099745
|
||
@@ 4 2 -192.296446724708005
|
||
@@ 4 3 -192.275280218316141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.8198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1097 % / 78.0704 %
|
||
|
||
||T1||/||T2|| : 0.5283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.329033 |
|
||
| 7 6 | 1 1 | 55 | | -0.329033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.577294 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.424383 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.424383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
|
||
Printed all single excitations greater than 0.093423
|
||
|
||
|
||
Printed all double excitations greater than 0.176839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3486 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1153 % / 2.5361 %
|
||
|
||
||T1||/||T2|| : 6.0594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.695427 |
|
||
| 7 6 | 1 1 | 55 | | 0.695427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.097593 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.097593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.197331
|
||
|
||
|
||
Printed all double excitations greater than 0.032566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1225 % / 4.6266 %
|
||
|
||
||T1||/||T2|| : 4.4785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.688507 |
|
||
| 7 6 | 1 1 | 55 | | -0.688507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.170685 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.056915 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.056915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.195193
|
||
|
||
|
||
Printed all double excitations greater than 0.043585
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
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 0.1382165202 3.7610628342
|
||
2 0.1692906777 4.6066336738
|
||
3 0.6809838520 18.5305132371
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -192.651941920248987
|
||
@@ 5 2 -192.620867762717808
|
||
@@ 5 3 -192.109174588425759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5538 %
|
||
|
||
Double Excitation Contribution : 3.4462 %
|
||
|
||
||T1||/||T2|| : 5.2931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.693378 |
|
||
| 3 7 | 1 1 | 129 | | -0.693377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.042218 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.090832 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.042218 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.090832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.196524
|
||
|
||
Printed all double excitations greater than 0.037128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2512 %
|
||
|
||
Double Excitation Contribution : 3.7488 %
|
||
|
||
||T1||/||T2|| : 5.0671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.691980 |
|
||
| 3 7 | 1 1 | 129 | | 0.691980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.061148 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.088006 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.061148 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.088006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.196215
|
||
|
||
Printed all double excitations greater than 0.038724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0463 %
|
||
|
||
Double Excitation Contribution : 99.9537 %
|
||
|
||
||T1||/||T2|| : 0.0215
|
||
|
||
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 | 87 | | -0.015096 |
|
||
| 2 6 | 1 1 | 114 | | 0.008862 |
|
||
| 3 7 | 1 1 | 129 | | 0.008864 |
|
||
| 5 1 | 1 2 | 29 | | -0.005703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.598704 |
|
||
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.312083 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.598816 |
|
||
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.312142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.004305
|
||
|
||
Printed all double excitations greater than 0.199954
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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 0.1053096521 2.8656214033
|
||
2 0.1267752956 3.4497312777
|
||
3 0.6301573306 17.1474532352
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -192.684848788345874
|
||
@@ 5 2 -192.663383144781022
|
||
@@ 5 3 -192.160001109826226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2445 % / 0.5200 %
|
||
|
||
||T1||/||T2|| : 11.3925
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.701023 |
|
||
| 3 7 | 1 1 | 129 | | 0.701022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.026500 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.021634 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.029162 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021634 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.029162 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.026500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.017488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1642 % / 0.6921 %
|
||
|
||
||T1||/||T2|| : 10.7600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.702012 |
|
||
| 3 7 | 1 1 | 129 | | 0.702010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.033644 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.029266 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.033644 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.029266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199142
|
||
|
||
|
||
Printed all double excitations greater than 0.018508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0290 % / 99.9120 %
|
||
|
||
||T1||/||T2|| : 0.0243
|
||
|
||
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 | 87 | | 0.015945 |
|
||
| 1 5 | 2 1 | 88 | | 0.006203 |
|
||
| 2 6 | 1 1 | 114 | | -0.010084 |
|
||
| 3 7 | 1 1 | 129 | | -0.010080 |
|
||
| 5 1 | 1 2 | 29 | | -0.006438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.680274 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.680074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.004857
|
||
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.1634428064 4.4475050011
|
||
2 0.3194496844 8.6926680976
|
||
3 0.6061213254 16.4934002625
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -192.626715634014346
|
||
@@ 6 2 -192.470708756020628
|
||
@@ 6 3 -192.184037115038194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3062 %
|
||
|
||
Double Excitation Contribution : 3.6938 %
|
||
|
||
||T1||/||T2|| : 5.1061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.968407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.062694 |
|
||
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | 0.039442 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.100898 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.070396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196271
|
||
|
||
Printed all double excitations greater than 0.038439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2130 %
|
||
|
||
Double Excitation Contribution : 3.7870 %
|
||
|
||
||T1||/||T2|| : 5.0405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.967295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.052467 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.053104 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.106622 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.078823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.196176
|
||
|
||
Printed all double excitations greater than 0.038920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2388 %
|
||
|
||
Double Excitation Contribution : 99.7612 %
|
||
|
||
||T1||/||T2|| : 0.0489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.047266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.687537 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.647416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.009773
|
||
|
||
Printed all double excitations greater than 0.199761
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.1432328893 3.8975651811
|
||
2 0.3139441766 8.5428556094
|
||
3 0.5824688397 15.8497833871
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -192.646925551150986
|
||
@@ 6 2 -192.476214263828780
|
||
@@ 6 3 -192.207689600719476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2021 % / 0.7022 %
|
||
|
||
||T1||/||T2|| : 10.4679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.983396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.043488 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026610 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.036999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3069 % / 0.8986 %
|
||
|
||
||T1||/||T2|| : 9.0527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.981427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.030343 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.029169 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.048448 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.031235 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.040619 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.028690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2142 %
|
||
|
||
Double Excitation Contribution (+/-): 13.6504 % / 86.1354 %
|
||
|
||
||T1||/||T2|| : 0.0463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.044187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.483751 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.357806 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.725900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
|
||
Printed all single excitations greater than 0.009257
|
||
|
||
|
||
Printed all double excitations greater than 0.199786
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.1634428007 4.4475048469
|
||
2 0.3194496826 8.6926680499
|
||
3 0.6061209810 16.4933908906
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -192.626715639682232
|
||
@@ 7 2 -192.470708757775839
|
||
@@ 7 3 -192.184037459448490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3062 %
|
||
|
||
Double Excitation Contribution : 3.6938 %
|
||
|
||
||T1||/||T2|| : 5.1061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.968407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.062694 |
|
||
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | 0.039442 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.100898 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.070396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196271
|
||
|
||
Printed all double excitations greater than 0.038439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2130 %
|
||
|
||
Double Excitation Contribution : 3.7870 %
|
||
|
||
||T1||/||T2|| : 5.0405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.967295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.053103 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.052467 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.078824 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.106621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.196176
|
||
|
||
Printed all double excitations greater than 0.038920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2387 %
|
||
|
||
Double Excitation Contribution : 99.7613 %
|
||
|
||
||T1||/||T2|| : 0.0489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.047265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.687534 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.647421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.009772
|
||
|
||
Printed all double excitations greater than 0.199761
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.1432328884 3.8975651575
|
||
2 0.3139441767 8.5428556121
|
||
3 0.5824688397 15.8497833870
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -192.646925552016143
|
||
@@ 7 2 -192.476214263730526
|
||
@@ 7 3 -192.207689600723995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2021 % / 0.7022 %
|
||
|
||
||T1||/||T2|| : 10.4679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.983396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026610 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.043488 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.036999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3069 % / 0.8986 %
|
||
|
||
||T1||/||T2|| : 9.0527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.981427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.028690 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.029169 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.030342 |
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.031235 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.040619 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.048448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2142 %
|
||
|
||
Double Excitation Contribution (+/-): 13.6504 % / 86.1354 %
|
||
|
||
||T1||/||T2|| : 0.0463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.044187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.357806 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.483830 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.725822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
|
||
Printed all single excitations greater than 0.009257
|
||
|
||
|
||
Printed all double excitations greater than 0.199786
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.1382165202 3.7610628356
|
||
2 0.1436575254 3.9091201186
|
||
3 0.6332350898 17.2312033251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -192.651941920198510
|
||
@@ 8 2 -192.646500914996523
|
||
@@ 8 3 -192.156923350559737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5538 %
|
||
|
||
Double Excitation Contribution : 3.4462 %
|
||
|
||
||T1||/||T2|| : 5.2931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.693377 |
|
||
| 3 6 | 1 1 | 55 | | 0.693378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.072742 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.060308 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.072742 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.060308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.196524
|
||
|
||
Printed all double excitations greater than 0.037128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8840 %
|
||
|
||
Double Excitation Contribution : 3.1160 %
|
||
|
||
||T1||/||T2|| : 5.5761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.694475 |
|
||
| 3 6 | 1 1 | 55 | | -0.694475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.073185 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.056501 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.073185 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.056501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.196859
|
||
|
||
Printed all double excitations greater than 0.035304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1065 %
|
||
|
||
Double Excitation Contribution : 99.8935 %
|
||
|
||
||T1||/||T2|| : 0.0326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.022332 |
|
||
| 3 6 | 1 1 | 55 | | 0.022332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.684397 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.684408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.006526
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.1267752949 3.4497312571
|
||
2 0.1448441684 3.9414103176
|
||
3 0.6008195652 16.3491320282
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -192.663383145536869
|
||
@@ 8 2 -192.645314271983665
|
||
@@ 8 3 -192.189338875256681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1642 % / 0.6921 %
|
||
|
||
||T1||/||T2|| : 10.7600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.702011 |
|
||
| 3 6 | 1 1 | 55 | | 0.702011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.033538 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.029372 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.033538 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.029372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199142
|
||
|
||
|
||
Printed all double excitations greater than 0.018508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1877 % / 0.7856 %
|
||
|
||
||T1||/||T2|| : 10.0865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.702173 |
|
||
| 3 6 | 1 1 | 55 | | 0.702173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.033353 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.030943 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.033353 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.030943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1386 %
|
||
|
||
Double Excitation Contribution (+/-): 98.3890 % / 1.4724 %
|
||
|
||
||T1||/||T2|| : 0.0373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.025960 |
|
||
| 3 6 | 1 1 | 55 | | 0.025960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.960758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.007446
|
||
|
||
|
||
Printed all double excitations greater than 0.199861
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -192.7901584404085042
|
||
Iter. 1: Coupled cluster CC3 energy : -192.8036410983656026
|
||
Iter. 2: Coupled cluster CC3 energy : -192.8033462441498784
|
||
Iter. 3: Coupled cluster CC3 energy : -192.8038247839491817
|
||
Iter. 4: Coupled cluster CC3 energy : -192.8039321734183886
|
||
Iter. 5: Coupled cluster CC3 energy : -192.8038760963023321
|
||
Iter. 6: Coupled cluster CC3 energy : -192.8038880530139636
|
||
Iter. 7: Coupled cluster CC3 energy : -192.8038882251479151
|
||
Iter. 8: Coupled cluster CC3 energy : -192.8038872917198603
|
||
Iter. 9: Coupled cluster CC3 energy : -192.8038874845552186
|
||
Iter. 10: Coupled cluster CC3 energy : -192.8038873917932392
|
||
Iter. 11: Coupled cluster CC3 energy : -192.8038874238189067
|
||
Iter. 12: Coupled cluster CC3 energy : -192.8038874312626945
|
||
|
||
CC3 energy converged to within 0.10D-07 is -192.803887431263
|
||
Final 2-norm of the CC vector function: 2.54057789D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -192.2530105545
|
||
|
||
Total RSTAR energy: -192.7901584404
|
||
|
||
Total CC3 energy: -192.8038874313
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
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= 0.531001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3167817950 8.6200711349
|
||
2 0.3209335972 8.7330474180
|
||
3 0.3690283806 10.0417730498
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -192.487105636247378
|
||
@@ 1 2 -192.482953834109878
|
||
@@ 1 3 -192.434859050630706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0077 %
|
||
|
||
Double Excitation Contribution : 99.9923 %
|
||
|
||
||T1||/||T2|| : 0.0088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.005393 |
|
||
| 6 6 | 3 1 | 115 | | -0.002108 |
|
||
| 7 7 | 1 1 | 128 | | -0.005393 |
|
||
| 7 7 | 3 1 | 130 | | -0.002108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.353506 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.353506 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.783377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9293
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6047 %
|
||
|
||
Double Excitation Contribution : 99.3953 %
|
||
|
||
||T1||/||T2|| : 0.0780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.054319 |
|
||
| 7 7 | 1 1 | 128 | | -0.054319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.392100 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.392100 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.459195 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.224895 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.459195 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.224895 |
|
||
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.243282 |
|
||
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.243282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.015553
|
||
|
||
Printed all double excitations greater than 0.199394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3600 %
|
||
|
||
Double Excitation Contribution : 99.6400 %
|
||
|
||
||T1||/||T2|| : 0.0601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.040687 |
|
||
| 7 7 | 1 1 | 128 | | -0.040687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.275849 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | 0.295881 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.275849 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.446891 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.208879 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.446891 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.208879 |
|
||
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.269520 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.283224 |
|
||
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.269520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.011999
|
||
|
||
Printed all double excitations greater than 0.199640
|
||
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= 0.369028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.328023 8.925951
|
||
2 0.331564 9.022314
|
||
3 0.380270 10.347679
|
||
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= 0.380270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.327303 8.906356
|
||
2 0.330879 9.003687
|
||
3 0.379547 10.327993
|
||
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= 0.379547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.327346 8.907539
|
||
2 0.330923 9.004866
|
||
3 0.379590 10.329171
|
||
|
||
Converged root to diff. -0.000043 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -192.424297382427596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0132 %
|
||
|
||
Double Excitation Contribution : 99.9868 %
|
||
|
||
||T1||/||T2|| : 0.0115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.007465 |
|
||
| 7 7 | 1 1 | 128 | | -0.007465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.361828 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.361828 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.771665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9260
|
||
|
||
Printed all single excitations greater than 0.002299
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6520 %
|
||
|
||
Double Excitation Contribution : 99.3480 %
|
||
|
||
||T1||/||T2|| : 0.0810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.056423 |
|
||
| 7 7 | 1 1 | 128 | | -0.056423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.392094 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.392094 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.457963 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.227332 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.457963 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.227332 |
|
||
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.241686 |
|
||
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.241686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.016149
|
||
|
||
Printed all double excitations greater than 0.199347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3441 %
|
||
|
||
Double Excitation Contribution : 99.6559 %
|
||
|
||
||T1||/||T2|| : 0.0588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.039743 |
|
||
| 7 7 | 1 1 | 128 | | -0.039743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.255215 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | 0.266142 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.255215 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.449024 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | -0.209833 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.449024 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.209833 |
|
||
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | 0.280841 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.317394 |
|
||
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.280841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.011731
|
||
|
||
Printed all double excitations greater than 0.199656
|
||
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= 0.330923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330408 8.990857
|
||
2 0.333842 9.084300
|
||
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= 0.333842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330237 8.986193
|
||
2 0.333670 9.079631
|
||
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= 0.333670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330246 8.986457
|
||
2 0.333680 9.079890
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -192.470207612533130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0151 %
|
||
|
||
Double Excitation Contribution : 99.9849 %
|
||
|
||
||T1||/||T2|| : 0.0123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.008048 |
|
||
| 7 7 | 1 1 | 128 | | -0.008048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.364010 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.364010 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.768340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9249
|
||
|
||
Printed all single excitations greater than 0.002457
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6654 %
|
||
|
||
Double Excitation Contribution : 99.3346 %
|
||
|
||
||T1||/||T2|| : 0.0818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.057007 |
|
||
| 7 7 | 1 1 | 128 | | -0.057007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.391984 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.391984 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.457700 |
|
||
| 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.227943 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.457700 |
|
||
| 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.227943 |
|
||
| 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.241303 |
|
||
| 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.241303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.016314
|
||
|
||
Printed all double excitations greater than 0.199334
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.330246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330443 8.991824
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.330443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330432 8.991522
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -192.473455055767630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0151 %
|
||
|
||
Double Excitation Contribution : 99.9849 %
|
||
|
||
||T1||/||T2|| : 0.0123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.008046 |
|
||
| 7 7 | 1 1 | 128 | | -0.008046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.364016 |
|
||
| 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.364016 |
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | 0.768320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9249
|
||
|
||
Printed all single excitations greater than 0.002457
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
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= 0.537738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3277274469 8.9179174730
|
||
2 0.3329684255 9.0605317562
|
||
3 0.3625063677 9.8643000490
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -192.476159984388744
|
||
@@ 1 2 -192.470919005757310
|
||
@@ 1 3 -192.441381063601426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3522 %
|
||
|
||
Double Excitation Contribution (+/-): 95.4903 % / 0.1575 %
|
||
|
||
||T1||/||T2|| : 0.2133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.145893 |
|
||
| 7 7 | 1 1 | 128 | | -0.145893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.968399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.041724
|
||
|
||
|
||
Printed all double excitations greater than 0.195599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0113 % / 99.2127 %
|
||
|
||
||T1||/||T2|| : 0.0884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.061747 |
|
||
| 7 7 | 1 1 | 128 | | 0.061747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | 0.968293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.017619
|
||
|
||
|
||
Printed all double excitations greater than 0.199222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1210 % / 92.8755 %
|
||
|
||
||T1||/||T2|| : 0.2744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.185748 |
|
||
| 7 7 | 1 1 | 128 | | 0.185748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.939456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.052928
|
||
|
||
|
||
Printed all double excitations greater than 0.192869
|
||
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= 0.362506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.342384 9.316737
|
||
2 0.345062 9.389609
|
||
3 0.375853 10.227493
|
||
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= 0.375853
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.341358 9.288832
|
||
2 0.344211 9.366454
|
||
3 0.374918 10.202047
|
||
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= 0.374918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.341428 9.290733
|
||
2 0.344271 9.368079
|
||
3 0.374981 10.203748
|
||
|
||
Converged root to diff. -0.000063 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -192.428906585864468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0715 %
|
||
|
||
Double Excitation Contribution (+/-): 94.7681 % / 0.1604 %
|
||
|
||
||T1||/||T2|| : 0.2311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.157550 |
|
||
| 7 7 | 1 1 | 128 | | -0.157550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.964297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.045040
|
||
|
||
|
||
Printed all double excitations greater than 0.194863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0106 % / 99.2083 %
|
||
|
||
||T1||/||T2|| : 0.0887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.061965 |
|
||
| 7 7 | 1 1 | 128 | | 0.061965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | 0.969912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.017676
|
||
|
||
|
||
Printed all double excitations greater than 0.199217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1241 % / 91.7386 %
|
||
|
||
||T1||/||T2|| : 0.2976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.200287 |
|
||
| 7 7 | 1 1 | 128 | | 0.200287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.935214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.057052
|
||
|
||
|
||
Printed all double excitations greater than 0.191690
|
||
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= 0.344271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343763 9.354278
|
||
2 0.346208 9.420793
|
||
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= 0.346208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343623 9.350459
|
||
2 0.346087 9.417519
|
||
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= 0.346087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343632 9.350696
|
||
2 0.346095 9.417723
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -192.457792483062036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2196 %
|
||
|
||
Double Excitation Contribution (+/-): 94.6195 % / 0.1610 %
|
||
|
||
||T1||/||T2|| : 0.2347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.159846 |
|
||
| 7 7 | 1 1 | 128 | | -0.159846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.963463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.045693
|
||
|
||
|
||
Printed all double excitations greater than 0.194710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0105 % / 99.2049 %
|
||
|
||
||T1||/||T2|| : 0.0889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.062103 |
|
||
| 7 7 | 1 1 | 128 | | 0.062103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 70 55 | (-) 53633 | 0.970116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.017715
|
||
|
||
|
||
Printed all double excitations greater than 0.199214
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.343632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343810 9.355536
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.343810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.343797 9.355186
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -192.460090658855449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2196 %
|
||
|
||
Double Excitation Contribution (+/-): 94.6195 % / 0.1610 %
|
||
|
||
||T1||/||T2|| : 0.2347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.159846 |
|
||
| 7 7 | 1 1 | 128 | | -0.159846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.963463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.045693
|
||
|
||
|
||
Printed all double excitations greater than 0.194710
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.652564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1702929962 4.6339081478
|
||
2 0.3160123447 8.5991333272
|
||
3 0.4365165716 11.8782201446
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -192.633594435066755
|
||
@@ 2 2 -192.487875086543596
|
||
@@ 2 3 -192.367370859633922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6319 %
|
||
|
||
Double Excitation Contribution : 7.3681 %
|
||
|
||
||T1||/||T2|| : 3.5457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.959349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.118171 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.153381 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.097812 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.087150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.192491
|
||
|
||
Printed all double excitations greater than 0.054288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6999 %
|
||
|
||
Double Excitation Contribution : 99.3001 %
|
||
|
||
||T1||/||T2|| : 0.0840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.083287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.534321 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.776265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.016732
|
||
|
||
Printed all double excitations greater than 0.199299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0295 %
|
||
|
||
Double Excitation Contribution : 99.9705 %
|
||
|
||
||T1||/||T2|| : 0.0172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 4 1 | 84 | | 0.012029 |
|
||
| 8 7 | 1 1 | 109 | | -0.012029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.483033 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.483033 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.483033 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.483034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.003434
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
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= 0.436517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170339 4.635167
|
||
2 0.335592 9.131933
|
||
3 0.452613 12.316222
|
||
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= 0.452613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170338 4.635125
|
||
2 0.334289 9.096479
|
||
3 0.451529 12.286727
|
||
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= 0.451529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170336 4.635086
|
||
2 0.334375 9.098804
|
||
3 0.451602 12.288727
|
||
|
||
Converged root to diff. -0.000074 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -192.352285016166746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0721 %
|
||
|
||
Double Excitation Contribution : 6.9279 %
|
||
|
||
||T1||/||T2|| : 3.6653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.961661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.115264 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.150801 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.092142 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.078502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.192948
|
||
|
||
Printed all double excitations greater than 0.052642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4702 %
|
||
|
||
Double Excitation Contribution : 99.5298 %
|
||
|
||
||T1||/||T2|| : 0.0687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.068131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.206830 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.519145 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.780750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.013715
|
||
|
||
Printed all double excitations greater than 0.199529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0301 %
|
||
|
||
Double Excitation Contribution : 99.9699 %
|
||
|
||
||T1||/||T2|| : 0.0173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 4 1 | 84 | | 0.012148 |
|
||
| 8 7 | 1 1 | 109 | | -0.012148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.482892 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.482892 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.482892 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.482892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.003468
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
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= 0.334375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170347 4.635368
|
||
2 0.343398 9.344348
|
||
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= 0.343398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170347 4.635372
|
||
2 0.342742 9.326472
|
||
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= 0.342742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170346 4.635348
|
||
2 0.342788 9.327736
|
||
|
||
Converged root to diff. -0.000046 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -192.461099431715866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2545 %
|
||
|
||
Double Excitation Contribution : 6.7455 %
|
||
|
||
||T1||/||T2|| : 3.7181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.962619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.113936 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.149603 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.089707 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.075100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.193137
|
||
|
||
Printed all double excitations greater than 0.051944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3941 %
|
||
|
||
Double Excitation Contribution : 99.6059 %
|
||
|
||
||T1||/||T2|| : 0.0629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.062303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.213781 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.512094 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.782515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.012556
|
||
|
||
Printed all double excitations greater than 0.199605
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.170346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170349 4.635440
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -192.633538142010735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4896 %
|
||
|
||
Double Excitation Contribution : 6.5104 %
|
||
|
||
||T1||/||T2|| : 3.7895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.963853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.112115 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.147925 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.086493 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.070875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.193380
|
||
|
||
Printed all double excitations greater than 0.051031
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.529064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1567870638 4.2663930324
|
||
2 0.2997953597 8.1578467170
|
||
3 0.3296439341 8.9700677433
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -192.647100367457483
|
||
@@ 2 2 -192.504092071567243
|
||
@@ 2 3 -192.474243497161211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9881 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5202 % / 1.4917 %
|
||
|
||
||T1||/||T2|| : 6.9789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.984161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.046181 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.060223 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.064785 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.029152 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.036580 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.045101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.197978
|
||
|
||
|
||
Printed all double excitations greater than 0.028368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2205 %
|
||
|
||
Double Excitation Contribution (+/-): 71.4056 % / 28.3739 %
|
||
|
||
||T1||/||T2|| : 0.0470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.046432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.373753 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.816005 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.204485 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.267285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
|
||
Printed all single excitations greater than 0.009392
|
||
|
||
|
||
Printed all double excitations greater than 0.199779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0139 % / 99.9840 %
|
||
|
||
||T1||/||T2|| : 0.0046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 4 1 | 84 | | -0.003184 |
|
||
| 8 7 | 1 1 | 109 | | 0.003184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.482624 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.482624 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.482624 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.482624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.000919
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
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= 0.329644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156626 4.262005
|
||
2 0.313615 8.533893
|
||
3 0.342414 9.317569
|
||
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= 0.342414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156634 4.262232
|
||
2 0.312809 8.511953
|
||
3 0.341664 9.297150
|
||
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= 0.341664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156630 4.262132
|
||
2 0.312856 8.513248
|
||
3 0.341708 9.298355
|
||
|
||
Converged root to diff. -0.000044 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -192.462179154228892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4805 % / 1.4155 %
|
||
|
||
||T1||/||T2|| : 7.1932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.984770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.045002 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.059114 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.063619 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.032865 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.042172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198095
|
||
|
||
|
||
Printed all double excitations greater than 0.027539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1455 %
|
||
|
||
Double Excitation Contribution (+/-): 68.4579 % / 31.3966 %
|
||
|
||
||T1||/||T2|| : 0.0382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.037515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.393461 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.797543 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.210409 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.283810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.007628
|
||
|
||
|
||
Printed all double excitations greater than 0.199854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0146 % / 99.9834 %
|
||
|
||
||T1||/||T2|| : 0.0046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 4 1 | 84 | | -0.003150 |
|
||
| 8 7 | 1 1 | 109 | | 0.003150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.481931 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.481931 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.481931 |
|
||
| 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | 0.481931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.000911
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
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= 0.312856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156615 4.261718
|
||
2 0.314660 8.562346
|
||
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= 0.314660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156624 4.261951
|
||
2 0.314549 8.559310
|
||
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= 0.314549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156623 4.261936
|
||
2 0.314556 8.559498
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -192.489331650933764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4756 % / 1.4065 %
|
||
|
||
||T1||/||T2|| : 7.2202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.984846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.044832 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.058935 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.063449 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.032427 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.041890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198109
|
||
|
||
|
||
Printed all double excitations greater than 0.027438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1375 %
|
||
|
||
Double Excitation Contribution (+/-): 68.0571 % / 31.8054 %
|
||
|
||
||T1||/||T2|| : 0.0371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | -0.036437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.396158 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.795004 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.211141 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.285913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.007415
|
||
|
||
|
||
Printed all double excitations greater than 0.199862
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.156623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156502 4.258646
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.156502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156502 4.258632
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -192.647385583011697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4535 % / 1.3598 %
|
||
|
||
||T1||/||T2|| : 7.3587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.985212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.044053 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.058191 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.062665 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.030358 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.040082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198178
|
||
|
||
|
||
Printed all double excitations greater than 0.026931
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.652564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1702929962 4.6339081478
|
||
2 0.3160123447 8.5991333271
|
||
3 0.4365165716 11.8782201445
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -192.633594435063685
|
||
@@ 3 2 -192.487875086547234
|
||
@@ 3 3 -192.367370859637248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6319 %
|
||
|
||
Double Excitation Contribution : 7.3681 %
|
||
|
||
||T1||/||T2|| : 3.5457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.959349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.118171 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.153381 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.087150 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.097812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.192491
|
||
|
||
Printed all double excitations greater than 0.054288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6999 %
|
||
|
||
Double Excitation Contribution : 99.3001 %
|
||
|
||
||T1||/||T2|| : 0.0840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.083287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.534321 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.776265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.016732
|
||
|
||
Printed all double excitations greater than 0.199299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0295 %
|
||
|
||
Double Excitation Contribution : 99.9705 %
|
||
|
||
||T1||/||T2|| : 0.0172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 4 1 | 92 | | -0.012029 |
|
||
| 8 6 | 1 1 | 81 | | -0.012029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.483033 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.483032 |
|
||
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.483035 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.483033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.003434
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
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= 0.436517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170339 4.635167
|
||
2 0.335592 9.131933
|
||
3 0.452613 12.316222
|
||
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= 0.452613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170338 4.635125
|
||
2 0.334289 9.096479
|
||
3 0.451529 12.286727
|
||
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= 0.451529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170336 4.635086
|
||
2 0.334375 9.098804
|
||
3 0.451602 12.288727
|
||
|
||
Converged root to diff. -0.000074 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -192.352285016166661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0721 %
|
||
|
||
Double Excitation Contribution : 6.9279 %
|
||
|
||
||T1||/||T2|| : 3.6653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.961661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.115264 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.150801 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.078502 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.092142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.192948
|
||
|
||
Printed all double excitations greater than 0.052642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4702 %
|
||
|
||
Double Excitation Contribution : 99.5298 %
|
||
|
||
||T1||/||T2|| : 0.0687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.068131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.519145 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.206830 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.780750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.013715
|
||
|
||
Printed all double excitations greater than 0.199529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0301 %
|
||
|
||
Double Excitation Contribution : 99.9699 %
|
||
|
||
||T1||/||T2|| : 0.0173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 4 1 | 92 | | -0.012148 |
|
||
| 8 6 | 1 1 | 81 | | -0.012148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.482892 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.482892 |
|
||
| 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.482893 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.482892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.003468
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
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= 0.334375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170347 4.635368
|
||
2 0.343398 9.344348
|
||
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= 0.343398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170347 4.635372
|
||
2 0.342742 9.326472
|
||
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= 0.342742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170346 4.635348
|
||
2 0.342788 9.327736
|
||
|
||
Converged root to diff. -0.000046 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -192.461099431715866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2545 %
|
||
|
||
Double Excitation Contribution : 6.7455 %
|
||
|
||
||T1||/||T2|| : 3.7181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.962619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.113936 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.149603 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.075100 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.089707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.193137
|
||
|
||
Printed all double excitations greater than 0.051944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3941 %
|
||
|
||
Double Excitation Contribution : 99.6059 %
|
||
|
||
||T1||/||T2|| : 0.0629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.062303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.512094 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.213781 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.782515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.012556
|
||
|
||
Printed all double excitations greater than 0.199605
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.170346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.170349 4.635440
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -192.633538142009598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4896 %
|
||
|
||
Double Excitation Contribution : 6.5104 %
|
||
|
||
||T1||/||T2|| : 3.7895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.963853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.112115 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.147925 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.070875 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.086493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.193380
|
||
|
||
Printed all double excitations greater than 0.051031
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.550027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1568052322 4.2668874196
|
||
2 0.2981692967 8.1135992933
|
||
3 0.3371973255 9.1756059800
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -192.647082199058332
|
||
@@ 3 2 -192.505718134519640
|
||
@@ 3 3 -192.466690105717731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5258 % / 1.5017 %
|
||
|
||
||T1||/||T2|| : 6.9513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.984079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.060364 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.064936 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.046335 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.045483 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.029439 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.037095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.197962
|
||
|
||
|
||
Printed all double excitations greater than 0.028478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2323 %
|
||
|
||
Double Excitation Contribution (+/-): 71.7767 % / 27.9910 %
|
||
|
||
||T1||/||T2|| : 0.0483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.047678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.203705 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.371176 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.818319 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.265137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.009639
|
||
|
||
|
||
Printed all double excitations greater than 0.199768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7230 %
|
||
|
||
Double Excitation Contribution (+/-): 26.8002 % / 71.4768 %
|
||
|
||
||T1||/||T2|| : 0.1324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.129502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.263269 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.579375 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.500102 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.480508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
|
||
Printed all single excitations greater than 0.026253
|
||
|
||
|
||
Printed all double excitations greater than 0.198270
|
||
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= 0.337197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156632 4.262170
|
||
2 0.313139 8.520947
|
||
3 0.352420 9.589827
|
||
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= 0.352420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156642 4.262436
|
||
2 0.312170 8.494578
|
||
3 0.351428 9.562837
|
||
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= 0.351428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156637 4.262311
|
||
2 0.312234 8.496306
|
||
3 0.351493 9.564604
|
||
|
||
Converged root to diff. -0.000065 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -192.452394690807523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4822 % / 1.4192 %
|
||
|
||
||T1||/||T2|| : 7.1829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.984743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.059169 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.063676 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.045049 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.042329 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.033029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198090
|
||
|
||
|
||
Printed all double excitations greater than 0.027578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1483 %
|
||
|
||
Double Excitation Contribution (+/-): 68.5922 % / 31.2595 %
|
||
|
||
||T1||/||T2|| : 0.0385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.037892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.210087 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.392635 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.798390 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.283107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.007703
|
||
|
||
|
||
Printed all double excitations greater than 0.199852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4770 %
|
||
|
||
Double Excitation Contribution (+/-): 30.0910 % / 68.4320 %
|
||
|
||
||T1||/||T2|| : 0.1224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.119218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.250468 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.570896 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.528787 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.470654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.024307
|
||
|
||
|
||
Printed all double excitations greater than 0.198517
|
||
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= 0.312234
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156615 4.261708
|
||
2 0.314699 8.563393
|
||
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= 0.314699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156627 4.262027
|
||
2 0.314547 8.559248
|
||
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= 0.314547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156626 4.262007
|
||
2 0.314556 8.559504
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -192.489331423718056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4756 % / 1.4063 %
|
||
|
||
||T1||/||T2|| : 7.2208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.984847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.058928 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.063443 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.044830 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.041891 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.032421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198109
|
||
|
||
|
||
Printed all double excitations greater than 0.027436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1373 %
|
||
|
||
Double Excitation Contribution (+/-): 68.0431 % / 31.8196 %
|
||
|
||
||T1||/||T2|| : 0.0371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | -0.036420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.211165 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.396231 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.794917 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.285998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.007411
|
||
|
||
|
||
Printed all double excitations greater than 0.199863
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.156626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156502 4.258646
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.156502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156502 4.258632
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -192.647385579359593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4535 % / 1.3598 %
|
||
|
||
||T1||/||T2|| : 7.3587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.985212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.058191 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.062665 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.044053 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.040082 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.030358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198178
|
||
|
||
|
||
Printed all double excitations greater than 0.026931
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.531001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3209338377 8.7330539640
|
||
2 0.3927154026 10.6863297044
|
||
3 0.4210073782 11.4561935236
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -192.482953593549894
|
||
@@ 4 2 -192.411172028696228
|
||
@@ 4 3 -192.382880053057619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3259 %
|
||
|
||
Double Excitation Contribution : 99.6741 %
|
||
|
||
||T1||/||T2|| : 0.0572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.039873 |
|
||
| 7 6 | 1 1 | 55 | | 0.039873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.674152 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.466397 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.466397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.011417
|
||
|
||
Printed all double excitations greater than 0.199674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1755 %
|
||
|
||
Double Excitation Contribution : 96.8245 %
|
||
|
||
||T1||/||T2|| : 0.1811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.125223 |
|
||
| 7 6 | 1 1 | 55 | | -0.125223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.483825 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.483825 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.483825 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.483825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.035640
|
||
|
||
Printed all double excitations greater than 0.196799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0555 %
|
||
|
||
Double Excitation Contribution : 96.9445 %
|
||
|
||
||T1||/||T2|| : 0.1775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.122933 |
|
||
| 7 6 | 1 1 | 55 | | -0.122933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.310827 |
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.387913 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.564370 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.564370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.034960
|
||
|
||
Printed all double excitations greater than 0.196921
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.421007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.328330 8.934314
|
||
2 0.400651 10.902267
|
||
3 0.428266 11.653709
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.327866 8.921680
|
||
2 0.400155 10.888760
|
||
3 0.427814 11.641402
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.327895 8.922470
|
||
2 0.400186 10.889607
|
||
3 0.427842 11.642173
|
||
|
||
Converged root to diff. -0.000028 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -192.376045415675776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3433 %
|
||
|
||
Double Excitation Contribution : 99.6567 %
|
||
|
||
||T1||/||T2|| : 0.0587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.040937 |
|
||
| 7 6 | 1 1 | 55 | | 0.040937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.673439 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.465885 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.465885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.011718
|
||
|
||
Printed all double excitations greater than 0.199656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4772 %
|
||
|
||
Double Excitation Contribution : 96.5228 %
|
||
|
||
||T1||/||T2|| : 0.1898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.131062 |
|
||
| 7 6 | 1 1 | 55 | | -0.131062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.482899 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.482899 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.482899 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.482899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.037294
|
||
|
||
Printed all double excitations greater than 0.196492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5105 %
|
||
|
||
Double Excitation Contribution : 96.4895 %
|
||
|
||
||T1||/||T2|| : 0.1907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.131809 |
|
||
| 7 6 | 1 1 | 55 | | -0.131809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.284990 |
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.383593 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.573263 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | 0.573263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.037473
|
||
|
||
Printed all double excitations greater than 0.196458
|
||
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= 0.400186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.329644 8.970082
|
||
2 0.402054 10.940435
|
||
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= 0.402054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.329527 8.966892
|
||
2 0.401929 10.937031
|
||
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= 0.401929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.329535 8.967105
|
||
2 0.401937 10.937260
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -192.401950519254768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3474 %
|
||
|
||
Double Excitation Contribution : 99.6526 %
|
||
|
||
||T1||/||T2|| : 0.0590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.041186 |
|
||
| 7 6 | 1 1 | 55 | | 0.041186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.673317 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.465761 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.465761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.011789
|
||
|
||
Printed all double excitations greater than 0.199652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5592 %
|
||
|
||
Double Excitation Contribution : 96.4408 %
|
||
|
||
||T1||/||T2|| : 0.1921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.132606 |
|
||
| 7 6 | 1 1 | 55 | | -0.132606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | 0.482650 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.482650 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.482650 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.482650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.037732
|
||
|
||
Printed all double excitations greater than 0.196409
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.329535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333922 9.086490
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.333922
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333664 9.079469
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.333664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333680 9.079883
|
||
|
||
Converged root to diff. -0.000015 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -192.470207867888007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3602 %
|
||
|
||
Double Excitation Contribution : 99.6398 %
|
||
|
||
||T1||/||T2|| : 0.0601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.041943 |
|
||
| 7 6 | 1 1 | 55 | | 0.041943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.672756 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.465531 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.465531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.012003
|
||
|
||
Printed all double excitations greater than 0.199639
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2816877906 7.6651146967
|
||
2 0.3346690481 9.1068080501
|
||
3 0.3643899987 9.9155562559
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -192.522199640682089
|
||
@@ 4 2 -192.469218383198609
|
||
@@ 4 3 -192.439497432600916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0696 % / 99.3756 %
|
||
|
||
||T1||/||T2|| : 0.0747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.051737 |
|
||
| 7 6 | 1 1 | 55 | | -0.051737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.688562 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.466605 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.466605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
|
||
Printed all single excitations greater than 0.014897
|
||
|
||
|
||
Printed all double excitations greater than 0.199444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0111 % / 99.2130 %
|
||
|
||
||T1||/||T2|| : 0.0884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.061741 |
|
||
| 7 6 | 1 1 | 55 | | 0.061741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.413263 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.555321 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.555321 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.413263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.017616
|
||
|
||
|
||
Printed all double excitations greater than 0.199223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.1582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1215 % / 92.7203 %
|
||
|
||
||T1||/||T2|| : 0.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.187798 |
|
||
| 7 6 | 1 1 | 55 | | -0.187798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.546542 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.392403 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.392403 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.546542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.053510
|
||
|
||
|
||
Printed all double excitations greater than 0.192709
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.364390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292233 7.952072
|
||
2 0.344942 9.386359
|
||
3 0.375722 10.223921
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.375722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291492 7.931899
|
||
2 0.344219 9.366682
|
||
3 0.374928 10.202299
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.374928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291544 7.933317
|
||
2 0.344270 9.368062
|
||
3 0.374981 10.203744
|
||
|
||
Converged root to diff. -0.000053 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -192.428906731234747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0728 % / 99.3426 %
|
||
|
||
||T1||/||T2|| : 0.0767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.053131 |
|
||
| 7 6 | 1 1 | 55 | | -0.053131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.687937 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.465806 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.465806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.015291
|
||
|
||
|
||
Printed all double excitations greater than 0.199415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0106 % / 99.2081 %
|
||
|
||
||T1||/||T2|| : 0.0887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.061971 |
|
||
| 7 6 | 1 1 | 55 | | 0.061971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.420198 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.549712 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.549712 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.420198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.017678
|
||
|
||
|
||
Printed all double excitations greater than 0.199217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1241 % / 91.7377 %
|
||
|
||
||T1||/||T2|| : 0.2976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.200297 |
|
||
| 7 6 | 1 1 | 55 | | -0.200297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.538899 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.396311 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.396311 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.538899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.057055
|
||
|
||
|
||
Printed all double excitations greater than 0.191689
|
||
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= 0.344270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293532 7.987416
|
||
2 0.346208 9.420795
|
||
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= 0.346208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293409 7.984053
|
||
2 0.346087 9.417520
|
||
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= 0.346087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293416 7.984262
|
||
2 0.346095 9.417723
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -192.457792456567546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0733 % / 99.3355 %
|
||
|
||
||T1||/||T2|| : 0.0771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.053436 |
|
||
| 7 6 | 1 1 | 55 | | -0.053436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.687858 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.465623 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.465623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.015378
|
||
|
||
|
||
Printed all double excitations greater than 0.199408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0105 % / 99.2050 %
|
||
|
||
||T1||/||T2|| : 0.0889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.062103 |
|
||
| 7 6 | 1 1 | 55 | | 0.062103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | -0.421456 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.548660 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.548660 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | -0.421456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.017715
|
||
|
||
|
||
Printed all double excitations greater than 0.199214
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.293416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.296710 8.073887
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.296710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.296510 8.068436
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.296510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.296522 8.068769
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -192.507365617966229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0743 % / 99.3233 %
|
||
|
||
||T1||/||T2|| : 0.0778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.053948 |
|
||
| 7 6 | 1 1 | 55 | | -0.053948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.687649 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.465382 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.465382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.015523
|
||
|
||
|
||
Printed all double excitations greater than 0.199397
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
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= 0.680984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1389969296 3.7822988542
|
||
2 0.1695268228 4.6130595094
|
||
3 0.4222528733 11.4900851691
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -192.664890501704548
|
||
@@ 5 2 -192.634360608452909
|
||
@@ 5 3 -192.381634557963622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0041 %
|
||
|
||
Double Excitation Contribution : 4.9959 %
|
||
|
||
||T1||/||T2|| : 4.3608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.687768 |
|
||
| 3 7 | 1 1 | 129 | | -0.687768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.055743 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.110602 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.055743 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.110602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.194940
|
||
|
||
Printed all double excitations greater than 0.044703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3010 %
|
||
|
||
Double Excitation Contribution : 5.6990 %
|
||
|
||
||T1||/||T2|| : 4.0678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.684965 |
|
||
| 3 7 | 1 1 | 129 | | 0.684965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.083416 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.110142 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.083416 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.110142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.194217
|
||
|
||
Printed all double excitations greater than 0.047745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2094 %
|
||
|
||
Double Excitation Contribution : 99.7906 %
|
||
|
||
||T1||/||T2|| : 0.0458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.032068 |
|
||
| 3 7 | 1 1 | 129 | | -0.032068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.618308 |
|
||
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.298960 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.618308 |
|
||
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.298960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.009153
|
||
|
||
Printed all double excitations greater than 0.199790
|
||
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= 0.422253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138629 3.772285
|
||
2 0.168645 4.589062
|
||
3 0.444539 12.096527
|
||
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= 0.444539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138657 3.773041
|
||
2 0.168708 4.590765
|
||
3 0.442848 12.050498
|
||
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= 0.442848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138654 3.772967
|
||
2 0.168701 4.590597
|
||
3 0.442977 12.054028
|
||
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= 0.442977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138654 3.772973
|
||
2 0.168702 4.590609
|
||
3 0.442967 12.053757
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -192.360919980563068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1786 %
|
||
|
||
Double Excitation Contribution : 4.8214 %
|
||
|
||
||T1||/||T2|| : 4.4431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.688400 |
|
||
| 3 7 | 1 1 | 129 | | -0.688400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.054179 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.108900 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054179 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.108900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.195119
|
||
|
||
Printed all double excitations greater than 0.043915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5561 %
|
||
|
||
Double Excitation Contribution : 5.4439 %
|
||
|
||
||T1||/||T2|| : 4.1676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.685886 |
|
||
| 3 7 | 1 1 | 129 | | 0.685886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.080445 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.107804 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.080445 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.107804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.194480
|
||
|
||
Printed all double excitations greater than 0.046665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1613 %
|
||
|
||
Double Excitation Contribution : 99.8387 %
|
||
|
||
||T1||/||T2|| : 0.0402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.028104 |
|
||
| 3 7 | 1 1 | 129 | | -0.028104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.615812 |
|
||
| 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.302219 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.615812 |
|
||
| 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | -0.302219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.008032
|
||
|
||
Printed all double excitations greater than 0.199839
|
||
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= 0.168702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138371 3.765273
|
||
2 0.168084 4.573804
|
||
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= 0.168084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138370 3.765252
|
||
2 0.168083 4.573760
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -192.635804832445842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3286 %
|
||
|
||
Double Excitation Contribution : 4.6714 %
|
||
|
||
||T1||/||T2|| : 4.5174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.688943 |
|
||
| 3 7 | 1 1 | 129 | | -0.688943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.052797 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.107293 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.052797 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.107293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195273
|
||
|
||
Printed all double excitations greater than 0.043227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7673 %
|
||
|
||
Double Excitation Contribution : 5.2327 %
|
||
|
||
||T1||/||T2|| : 4.2556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.686648 |
|
||
| 3 7 | 1 1 | 129 | | 0.686648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.077933 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.105703 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.077933 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.105703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.194697
|
||
|
||
Printed all double excitations greater than 0.045750
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138343 3.764508
|
||
|
||
Converged root to diff. 0.000027 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -192.665544307466092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3422 %
|
||
|
||
Double Excitation Contribution : 4.6578 %
|
||
|
||
||T1||/||T2|| : 4.5243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.688993 |
|
||
| 3 7 | 1 1 | 129 | | -0.688993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.052668 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.107132 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.052668 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.107132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195287
|
||
|
||
Printed all double excitations greater than 0.043164
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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= 0.630157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1090404828 2.9671424708
|
||
2 0.1293811585 3.5206404142
|
||
3 0.3783623440 10.2957631132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -192.694846948505301
|
||
@@ 5 2 -192.674506272735954
|
||
@@ 5 3 -192.425525087262741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3688 % / 0.7181 %
|
||
|
||
||T1||/||T2|| : 9.5397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.699865 |
|
||
| 3 7 | 1 1 | 129 | | 0.699865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.035432 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027924 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.036089 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027924 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.036089 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.035432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198910
|
||
|
||
|
||
Printed all double excitations greater than 0.020851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2240 % / 1.0011 %
|
||
|
||
||T1||/||T2|| : 8.9794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.700668 |
|
||
| 3 7 | 1 1 | 129 | | 0.700668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.022424 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.043824 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.036309 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.043824 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.036309 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.022424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0365 % / 99.7704 %
|
||
|
||
||T1||/||T2|| : 0.0440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.030817 |
|
||
| 3 7 | 1 1 | 129 | | 0.030817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.690768 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.690767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.008788
|
||
|
||
|
||
Printed all double excitations greater than 0.199807
|
||
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= 0.378362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108313 2.947359
|
||
2 0.128808 3.505048
|
||
3 0.399037 10.858356
|
||
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= 0.399037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108362 2.948688
|
||
2 0.128848 3.506121
|
||
3 0.397534 10.817442
|
||
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= 0.397534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108356 2.948518
|
||
2 0.128842 3.505966
|
||
3 0.397644 10.820443
|
||
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= 0.397644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108357 2.948531
|
||
2 0.128842 3.505978
|
||
3 0.397636 10.820223
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -192.406251530320219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3537 % / 0.6980 %
|
||
|
||
||T1||/||T2|| : 9.6999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.699990 |
|
||
| 3 7 | 1 1 | 129 | | 0.699990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.034389 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027216 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035435 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027216 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.035435 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.034389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198946
|
||
|
||
|
||
Printed all double excitations greater than 0.020510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2171 % / 0.9681 %
|
||
|
||
||T1||/||T2|| : 9.1306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.700811 |
|
||
| 3 7 | 1 1 | 129 | | 0.700811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.042772 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.035654 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.042772 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.035654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198811
|
||
|
||
|
||
Printed all double excitations greater than 0.021774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0396 % / 99.8012 %
|
||
|
||
||T1||/||T2|| : 0.0399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.027949 |
|
||
| 3 7 | 1 1 | 129 | | 0.027949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | 0.689708 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.689708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.007980
|
||
|
||
|
||
Printed all double excitations greater than 0.199841
|
||
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= 0.128842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107791 2.933147
|
||
2 0.128402 3.493987
|
||
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= 0.128402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107790 2.933109
|
||
2 0.128400 3.493952
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -192.675487059865475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3408 % / 0.6801 %
|
||
|
||
||T1||/||T2|| : 9.8465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.700103 |
|
||
| 3 7 | 1 1 | 129 | | 0.700103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.033491 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026603 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034842 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026603 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034842 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.033491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198976
|
||
|
||
|
||
Printed all double excitations greater than 0.020208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2112 % / 0.9393 %
|
||
|
||
||T1||/||T2|| : 9.2690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.700938 |
|
||
| 3 7 | 1 1 | 129 | | 0.700938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.041842 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.035057 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.041842 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.035057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198846
|
||
|
||
|
||
Printed all double excitations greater than 0.021453
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.107790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107757 2.932226
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -192.696130123361314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3400 % / 0.6790 %
|
||
|
||
||T1||/||T2|| : 9.8557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.700111 |
|
||
| 3 7 | 1 1 | 129 | | 0.700111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.033441 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026570 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034808 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026570 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034808 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.033441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198978
|
||
|
||
|
||
Printed all double excitations greater than 0.020189
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1608050633 4.3757283604
|
||
2 0.3097711137 8.4293007914
|
||
3 0.3699837957 10.0677712159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -192.643082367962251
|
||
@@ 6 2 -192.494116317584371
|
||
@@ 6 3 -192.433903635576144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5270 %
|
||
|
||
Double Excitation Contribution : 6.4730 %
|
||
|
||
||T1||/||T2|| : 3.8012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.956639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.123294 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.073037 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.118888 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.088776 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.057694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.193419
|
||
|
||
Printed all double excitations greater than 0.050884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7161 %
|
||
|
||
Double Excitation Contribution : 11.2839 %
|
||
|
||
||T1||/||T2|| : 2.8040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.933712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.132550 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.217043 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.129227 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.094271 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.077181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.188378
|
||
|
||
Printed all double excitations greater than 0.067183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9921 %
|
||
|
||
Double Excitation Contribution : 93.0079 %
|
||
|
||
||T1||/||T2|| : 0.2742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.257887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.521678 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.763811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.052885
|
||
|
||
Printed all double excitations greater than 0.192881
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160944 4.379498
|
||
2 0.312603 8.506365
|
||
3 0.391760 10.660324
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.391760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160934 4.379224
|
||
2 0.312425 8.501509
|
||
3 0.389963 10.611442
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160933 4.379212
|
||
2 0.312432 8.501706
|
||
3 0.390104 10.615276
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160933 4.379213
|
||
2 0.312432 8.501695
|
||
3 0.390093 10.614978
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -192.413794151853153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9596 %
|
||
|
||
Double Excitation Contribution : 6.0404 %
|
||
|
||
||T1||/||T2|| : 3.9440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.958501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.113856 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.066098 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.117849 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.087082 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.053863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.193865
|
||
|
||
Printed all double excitations greater than 0.049155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0943 %
|
||
|
||
Double Excitation Contribution : 8.9057 %
|
||
|
||
||T1||/||T2|| : 3.1983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.945246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.122789 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.173525 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.127945 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.094763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.190887
|
||
|
||
Printed all double excitations greater than 0.059685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2104 %
|
||
|
||
Double Excitation Contribution : 96.7896 %
|
||
|
||
||T1||/||T2|| : 0.1821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.052923 |
|
||
| 1 6 | 2 1 | 83 | | 0.168483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.542672 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | 0.772216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.035835
|
||
|
||
Printed all double excitations greater than 0.196763
|
||
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= 0.312432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160968 4.380154
|
||
2 0.313021 8.517726
|
||
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= 0.313021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160968 4.380157
|
||
2 0.313019 8.517693
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -192.490867951798748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0798 %
|
||
|
||
Double Excitation Contribution : 5.9202 %
|
||
|
||
||T1||/||T2|| : 3.9864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.959019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.111198 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.064168 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.117463 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.086530 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.052782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.193989
|
||
|
||
Printed all double excitations greater than 0.048663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6083 %
|
||
|
||
Double Excitation Contribution : 8.3917 %
|
||
|
||
||T1||/||T2|| : 3.3040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.947661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.119185 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.162925 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.127467 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.094657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.191424
|
||
|
||
Printed all double excitations greater than 0.057937
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161022 4.381627
|
||
|
||
Converged root to diff. -0.000054 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -192.642865605893917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2731 %
|
||
|
||
Double Excitation Contribution : 5.7269 %
|
||
|
||
||T1||/||T2|| : 4.0573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.959850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.106851 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.061110 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.116806 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.085599 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.050919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.194189
|
||
|
||
Printed all double excitations greater than 0.047862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.582469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1433743931 3.9014156960
|
||
2 0.3042595477 8.2793234528
|
||
3 0.3569721352 9.7137059243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -192.660513038180824
|
||
@@ 6 2 -192.499627883533066
|
||
@@ 6 3 -192.446915296022212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2908 % / 1.1765 %
|
||
|
||
||T1||/||T2|| : 8.1947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.981634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.042099 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.054631 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.035367 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.045276 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.032929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198527
|
||
|
||
|
||
Printed all double excitations greater than 0.024226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6788 % / 3.0657 %
|
||
|
||
||T1||/||T2|| : 4.0507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.962334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.092191 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.110391 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.057371 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.050291 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.153474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.194171
|
||
|
||
|
||
Printed all double excitations greater than 0.047935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6622 %
|
||
|
||
Double Excitation Contribution (+/-): 65.4509 % / 27.8869 %
|
||
|
||
||T1||/||T2|| : 0.2672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.056798 |
|
||
| 1 6 | 2 1 | 83 | | -0.248077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.378435 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.201241 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.796152 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.272397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.051623
|
||
|
||
|
||
Printed all double excitations greater than 0.193223
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.356972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143201 3.896688
|
||
2 0.306900 8.351179
|
||
3 0.376166 10.236008
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.376166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143214 3.897057
|
||
2 0.306738 8.346759
|
||
3 0.374727 10.196833
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.374727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143210 3.896938
|
||
2 0.306737 8.346733
|
||
3 0.374836 10.199801
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.374836
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143210 3.896947
|
||
2 0.306737 8.346735
|
||
3 0.374828 10.199577
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -192.429059875621931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2799 % / 1.1066 %
|
||
|
||
||T1||/||T2|| : 8.4335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.981866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.038297 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.053629 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.034385 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.044702 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.030051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198609
|
||
|
||
|
||
Printed all double excitations greater than 0.023550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8311 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6658 % / 2.5031 %
|
||
|
||
||T1||/||T2|| : 4.7945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.969447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.082195 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.092669 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.057024 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.049746 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.116429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.195787
|
||
|
||
|
||
Printed all double excitations greater than 0.040836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8088 %
|
||
|
||
Double Excitation Contribution (+/-): 36.2628 % / 59.9284 %
|
||
|
||
||T1||/||T2|| : 0.1990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.108921 |
|
||
| 1 6 | 2 1 | 83 | | -0.160779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.420881 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.591229 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.609721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.039032
|
||
|
||
|
||
Printed all double excitations greater than 0.196154
|
||
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= 0.306737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143167 3.895763
|
||
2 0.307285 8.361656
|
||
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= 0.307285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143168 3.895808
|
||
2 0.307286 8.361680
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -192.496601348278347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2769 % / 1.0887 %
|
||
|
||
||T1||/||T2|| : 8.4987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.981927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.037333 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.053329 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.034095 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.044506 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.029333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198630
|
||
|
||
|
||
Printed all double excitations greater than 0.023372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1426 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4874 % / 2.3699 %
|
||
|
||
||T1||/||T2|| : 4.9924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.970811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.079311 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.088269 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.056897 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.049542 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | -0.108637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.196105
|
||
|
||
|
||
Printed all double excitations greater than 0.039280
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143168
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143065 3.892984
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143064 3.892977
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -192.660823162850249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2711 % / 1.0532 %
|
||
|
||
||T1||/||T2|| : 8.6320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.982065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.035364 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.052743 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.033537 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.044141 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.027843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023016
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.606121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1608050635 4.3757283665
|
||
2 0.3097711199 8.4293009609
|
||
3 0.3699838315 10.0677721917
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -192.643082367738060
|
||
@@ 7 2 -192.494116311356692
|
||
@@ 7 3 -192.433903599715336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5270 %
|
||
|
||
Double Excitation Contribution : 6.4730 %
|
||
|
||
||T1||/||T2|| : 3.8012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.956639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.073037 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.123294 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.118888 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.088776 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.057694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.193419
|
||
|
||
Printed all double excitations greater than 0.050884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7161 %
|
||
|
||
Double Excitation Contribution : 11.2839 %
|
||
|
||
||T1||/||T2|| : 2.8040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.933712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.217043 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.132550 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.094271 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.129226 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.077181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.188378
|
||
|
||
Printed all double excitations greater than 0.067183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9921 %
|
||
|
||
Double Excitation Contribution : 93.0079 %
|
||
|
||
||T1||/||T2|| : 0.2742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.257887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.521678 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.763811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.052885
|
||
|
||
Printed all double excitations greater than 0.192881
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.369984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160944 4.379498
|
||
2 0.312603 8.506365
|
||
3 0.391760 10.660324
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.391760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160934 4.379224
|
||
2 0.312425 8.501509
|
||
3 0.389963 10.611442
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160933 4.379212
|
||
2 0.312432 8.501706
|
||
3 0.390104 10.615276
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160933 4.379213
|
||
2 0.312432 8.501695
|
||
3 0.390093 10.614978
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -192.413794151839539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9596 %
|
||
|
||
Double Excitation Contribution : 6.0404 %
|
||
|
||
||T1||/||T2|| : 3.9440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.958501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.066098 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.113856 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.117849 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.087082 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.053863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.193865
|
||
|
||
Printed all double excitations greater than 0.049155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0943 %
|
||
|
||
Double Excitation Contribution : 8.9057 %
|
||
|
||
||T1||/||T2|| : 3.1983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.945246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.173525 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.122789 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.094763 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.127945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.190887
|
||
|
||
Printed all double excitations greater than 0.059685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2104 %
|
||
|
||
Double Excitation Contribution : 96.7896 %
|
||
|
||
||T1||/||T2|| : 0.1821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.052923 |
|
||
| 1 7 | 2 1 | 91 | | 0.168483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.542672 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.772216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.035835
|
||
|
||
Printed all double excitations greater than 0.196763
|
||
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= 0.312432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160968 4.380154
|
||
2 0.313021 8.517726
|
||
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= 0.313021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160968 4.380157
|
||
2 0.313019 8.517693
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -192.490867951800709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0798 %
|
||
|
||
Double Excitation Contribution : 5.9202 %
|
||
|
||
||T1||/||T2|| : 3.9864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.959019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.064168 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.111198 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.117463 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.086530 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.052782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.193989
|
||
|
||
Printed all double excitations greater than 0.048663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6083 %
|
||
|
||
Double Excitation Contribution : 8.3917 %
|
||
|
||
||T1||/||T2|| : 3.3040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.947661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.162925 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.119185 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.094657 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.127467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.191424
|
||
|
||
Printed all double excitations greater than 0.057937
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161022 4.381627
|
||
|
||
Converged root to diff. -0.000054 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -192.642865605892581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2731 %
|
||
|
||
Double Excitation Contribution : 5.7269 %
|
||
|
||
||T1||/||T2|| : 4.0573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.959850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.061110 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.106851 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.116806 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.085599 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.050919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.194189
|
||
|
||
Printed all double excitations greater than 0.047862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.582469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1433743930 3.9014156932
|
||
2 0.3042595479 8.2793234582
|
||
3 0.3569721357 9.7137059370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -192.660513038283113
|
||
@@ 7 2 -192.499627883336302
|
||
@@ 7 3 -192.446915295556494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2908 % / 1.1765 %
|
||
|
||
||T1||/||T2|| : 8.1947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.981634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.042099 |
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.035367 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.054631 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.045276 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.032929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198527
|
||
|
||
|
||
Printed all double excitations greater than 0.024226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6788 % / 3.0657 %
|
||
|
||
||T1||/||T2|| : 4.0507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.962334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.153474 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.110392 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.092189 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.050291 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.057371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.194171
|
||
|
||
|
||
Printed all double excitations greater than 0.047935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6622 %
|
||
|
||
Double Excitation Contribution (+/-): 65.4509 % / 27.8869 %
|
||
|
||
||T1||/||T2|| : 0.2672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.056798 |
|
||
| 1 7 | 2 1 | 91 | | -0.248077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.796151 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.201209 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.378467 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.272366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.051623
|
||
|
||
|
||
Printed all double excitations greater than 0.193223
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.356972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143201 3.896688
|
||
2 0.306900 8.351179
|
||
3 0.376166 10.236008
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.376166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143214 3.897057
|
||
2 0.306738 8.346759
|
||
3 0.374727 10.196833
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.374727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143210 3.896938
|
||
2 0.306737 8.346733
|
||
3 0.374836 10.199801
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.374836
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143210 3.896947
|
||
2 0.306737 8.346735
|
||
3 0.374828 10.199577
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -192.429059875503015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2799 % / 1.1066 %
|
||
|
||
||T1||/||T2|| : 8.4335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.981866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.038297 |
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.034385 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.053629 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.044702 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.030052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198609
|
||
|
||
|
||
Printed all double excitations greater than 0.023550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8311 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6658 % / 2.5031 %
|
||
|
||
||T1||/||T2|| : 4.7945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.969447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.116429 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.092669 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.082195 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.049746 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.057024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.195787
|
||
|
||
|
||
Printed all double excitations greater than 0.040836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8088 %
|
||
|
||
Double Excitation Contribution (+/-): 36.2603 % / 59.9309 %
|
||
|
||
||T1||/||T2|| : 0.1990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.108925 |
|
||
| 1 7 | 2 1 | 91 | | -0.160777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.591208 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.420988 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.609633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.039032
|
||
|
||
|
||
Printed all double excitations greater than 0.196154
|
||
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= 0.306737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143167 3.895763
|
||
2 0.307285 8.361656
|
||
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= 0.307285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143168 3.895808
|
||
2 0.307286 8.361680
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -192.496601348478407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2769 % / 1.0887 %
|
||
|
||
||T1||/||T2|| : 8.4987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.981927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.037333 |
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.034095 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.053329 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.044506 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.029333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198630
|
||
|
||
|
||
Printed all double excitations greater than 0.023372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1426 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4874 % / 2.3699 %
|
||
|
||
||T1||/||T2|| : 4.9924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.970811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.108637 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.088269 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.079311 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.049542 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.056897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.196105
|
||
|
||
|
||
Printed all double excitations greater than 0.039280
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143168
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143065 3.892984
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143064 3.892977
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -192.660823162871139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2711 % / 1.0532 %
|
||
|
||
||T1||/||T2|| : 8.6320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.982065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.035364 |
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.033537 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.052743 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.044141 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.027843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023016
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633235
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1389196180 3.7801951007
|
||
2 0.1447663664 3.9392932161
|
||
3 0.3680356951 10.0147607022
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -192.664967813225104
|
||
@@ 8 2 -192.659121064886619
|
||
@@ 8 3 -192.435851736167109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0439 %
|
||
|
||
Double Excitation Contribution : 4.9561 %
|
||
|
||
||T1||/||T2|| : 4.3792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.687912 |
|
||
| 3 6 | 1 1 | 55 | | 0.687912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.090352 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.075274 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.090352 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.075274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.194981
|
||
|
||
Printed all double excitations greater than 0.044525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5241 %
|
||
|
||
Double Excitation Contribution : 4.4759 %
|
||
|
||
||T1||/||T2|| : 4.6197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.689547 |
|
||
| 3 6 | 1 1 | 55 | | -0.689547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.091608 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.072383 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.091608 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.072383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.195473
|
||
|
||
Printed all double excitations greater than 0.042313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6665 %
|
||
|
||
Double Excitation Contribution : 99.3335 %
|
||
|
||
||T1||/||T2|| : 0.0819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.057391 |
|
||
| 3 6 | 1 1 | 55 | | 0.057391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.693324 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.693324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.016328
|
||
|
||
Printed all double excitations greater than 0.199332
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.368036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138566 3.770583
|
||
2 0.144380 3.928768
|
||
3 0.395787 10.769900
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.395787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138600 3.771495
|
||
2 0.144415 3.929735
|
||
3 0.393245 10.700750
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.393245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138596 3.771389
|
||
2 0.144411 3.929616
|
||
3 0.393480 10.707147
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.393480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138596 3.771399
|
||
2 0.144411 3.929627
|
||
3 0.393459 10.706556
|
||
|
||
Converged root to diff. 0.000022 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -192.410428732746141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2084 %
|
||
|
||
Double Excitation Contribution : 4.7916 %
|
||
|
||
||T1||/||T2|| : 4.4576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.688508 |
|
||
| 3 6 | 1 1 | 55 | | 0.688508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.088657 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.073869 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.088657 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.073869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.195150
|
||
|
||
Printed all double excitations greater than 0.043780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6719 %
|
||
|
||
Double Excitation Contribution : 4.3281 %
|
||
|
||
||T1||/||T2|| : 4.7016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690082 |
|
||
| 3 6 | 1 1 | 55 | | -0.690082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.089850 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.070769 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.089850 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.070769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.195624
|
||
|
||
Printed all double excitations greater than 0.041608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5193 %
|
||
|
||
Double Excitation Contribution : 99.4807 %
|
||
|
||
||T1||/||T2|| : 0.0722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.050607 |
|
||
| 3 6 | 1 1 | 55 | | 0.050607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.692519 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.692519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.014412
|
||
|
||
Printed all double excitations greater than 0.199480
|
||
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= 0.144411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138350 3.764705
|
||
2 0.144138 3.922193
|
||
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= 0.144138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138350 3.764696
|
||
2 0.144138 3.922182
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -192.659749889024198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3398 %
|
||
|
||
Double Excitation Contribution : 4.6602 %
|
||
|
||
||T1||/||T2|| : 4.5231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.688984 |
|
||
| 3 6 | 1 1 | 55 | | 0.688984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.087228 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.072634 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.087228 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.072634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.195284
|
||
|
||
Printed all double excitations greater than 0.043175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7893 %
|
||
|
||
Double Excitation Contribution : 4.2107 %
|
||
|
||
||T1||/||T2|| : 4.7696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.690508 |
|
||
| 3 6 | 1 1 | 55 | | -0.690508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.088382 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.069429 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.088382 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.069429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.195744
|
||
|
||
Printed all double excitations greater than 0.041040
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138345 3.764570
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -192.665542019166850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3421 %
|
||
|
||
Double Excitation Contribution : 4.6579 %
|
||
|
||
||T1||/||T2|| : 4.5243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.688993 |
|
||
| 3 6 | 1 1 | 55 | | 0.688993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.087205 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.072613 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.087205 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.072613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.195287
|
||
|
||
Printed all double excitations greater than 0.043164
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.600820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1293037579 3.5185342366
|
||
2 0.1454379920 3.9575690789
|
||
3 0.3543701822 9.6429031815
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -192.674583673342795
|
||
@@ 8 2 -192.658449439266690
|
||
@@ 8 3 -192.449517249022392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2229 % / 0.9965 %
|
||
|
||
||T1||/||T2|| : 9.0004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700688 |
|
||
| 3 6 | 1 1 | 55 | | 0.700688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022315 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.042139 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022315 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.037763 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.042139 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.037763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.198777
|
||
|
||
|
||
Printed all double excitations greater than 0.022085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3023 % / 1.2068 %
|
||
|
||
||T1||/||T2|| : 8.0789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.700243 |
|
||
| 3 6 | 1 1 | 55 | | 0.700243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.027454 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.027454 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.042190 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.038822 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.042190 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.038822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.198485
|
||
|
||
|
||
Printed all double excitations greater than 0.024568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8138 %
|
||
|
||
Double Excitation Contribution (+/-): 98.6493 % / 0.5369 %
|
||
|
||
||T1||/||T2|| : 0.0906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.063502 |
|
||
| 3 6 | 1 1 | 55 | | 0.063502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.975397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.018042
|
||
|
||
|
||
Printed all double excitations greater than 0.199185
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.354370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128769 3.503970
|
||
2 0.145198 3.951044
|
||
3 0.377461 10.271229
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.377461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128804 3.504942
|
||
2 0.145216 3.951517
|
||
3 0.375543 10.219055
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.375543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128797 3.504748
|
||
2 0.145209 3.951350
|
||
3 0.375704 10.223430
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.375704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128798 3.504764
|
||
2 0.145210 3.951364
|
||
3 0.375691 10.223064
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -192.428196741596452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2166 % / 0.9654 %
|
||
|
||
||T1||/||T2|| : 9.1433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700822 |
|
||
| 3 6 | 1 1 | 55 | | 0.700822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.041333 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036951 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.041333 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.036951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198814
|
||
|
||
|
||
Printed all double excitations greater than 0.021744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2836 % / 1.1553 %
|
||
|
||
||T1||/||T2|| : 8.2762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.700493 |
|
||
| 3 6 | 1 1 | 55 | | 0.700493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.025352 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.025352 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.041345 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.038181 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.041345 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.038181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6500 %
|
||
|
||
Double Excitation Contribution (+/-): 98.7731 % / 0.5769 %
|
||
|
||
||T1||/||T2|| : 0.0809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.056728 |
|
||
| 3 6 | 1 1 | 55 | | 0.056728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.974447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.016125
|
||
|
||
|
||
Printed all double excitations greater than 0.199349
|
||
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= 0.145210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128423 3.494557
|
||
2 0.145032 3.946534
|
||
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= 0.145032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128422 3.494542
|
||
2 0.145032 3.946520
|
||
|
||
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 -192.658855468723061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2115 % / 0.9409 %
|
||
|
||
||T1||/||T2|| : 9.2614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700931 |
|
||
| 3 6 | 1 1 | 55 | | 0.700931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040678 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036289 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.040678 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.036289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198844
|
||
|
||
|
||
Printed all double excitations greater than 0.021470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2708 % / 1.1163 %
|
||
|
||
||T1||/||T2|| : 8.4317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.700679 |
|
||
| 3 6 | 1 1 | 55 | | 0.700679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.023888 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.023888 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040635 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.037599 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.040635 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.037599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.198608
|
||
|
||
|
||
Printed all double excitations greater than 0.023555
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.128422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128401 3.493981
|
||
|
||
Converged root to diff. 0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -192.675485976394782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2112 % / 0.9395 %
|
||
|
||
||T1||/||T2|| : 9.2684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.700938 |
|
||
| 3 6 | 1 1 | 55 | | 0.700938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.040646 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.036258 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.040646 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.036258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198846
|
||
|
||
|
||
Printed all double excitations greater than 0.021454
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -192.2530105545
|
||
Total MP2 energy: -192.7959162915
|
||
Total CC2 energy: -192.7976517366
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5254121 | 14.29719 | 115314.625 | 97.92 |
|
||
| ^1Ag | 2 | 0.6692224 | 18.21047 | 146877.330 | 95.69 |
|
||
| ^1Ag | 3 | 0.9670085 | 26.31364 | 212233.823 | 0.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4774915 | 12.99320 | 104797.267 | 99.47 |
|
||
| ^3Ag | 2 | 0.5015392 | 13.64758 | 110075.131 | 99.35 |
|
||
| ^3Ag | 3 | 1.0072901 | 27.40976 | 221074.629 | 0.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1661470 | 4.52109 | 36465.041 | 95.71 |
|
||
| ^1B3u | 2 | 0.7919766 | 21.55078 | 173818.764 | 93.95 |
|
||
| ^1B3u | 3 | 1.0358881 | 28.18795 | 227351.158 | 0.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1519221 | 4.13401 | 33343.050 | 98.74 |
|
||
| ^3B3u | 2 | 0.7698139 | 20.94770 | 168954.619 | 98.59 |
|
||
| ^3B3u | 3 | 1.0366427 | 28.20848 | 227516.775 | 0.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1661472 | 4.52110 | 36465.094 | 95.71 |
|
||
| ^1B2u | 2 | 0.7919764 | 21.55078 | 173818.737 | 93.95 |
|
||
| ^1B2u | 3 | 1.0358881 | 28.18795 | 227351.157 | 0.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1519220 | 4.13401 | 33343.018 | 98.74 |
|
||
| ^3B2u | 2 | 0.7698149 | 20.94773 | 168954.845 | 98.59 |
|
||
| ^3B2u | 3 | 1.0366425 | 28.20848 | 227516.719 | 0.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5216328 | 14.19435 | 114485.161 | 97.61 |
|
||
| ^1B1g | 2 | 0.5254122 | 14.29719 | 115314.648 | 96.88 |
|
||
| ^1B1g | 3 | 0.9671081 | 26.31635 | 212255.693 | 0.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5015392 | 13.64758 | 110075.131 | 99.35 |
|
||
| ^3B1g | 2 | 0.5197663 | 14.14356 | 114075.525 | 99.14 |
|
||
| ^3B1g | 3 | 0.9671093 | 26.31638 | 212255.956 | 0.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1372829 | 3.73566 | 30130.123 | 96.90 |
|
||
| ^1B1u | 2 | 0.1662093 | 4.52279 | 36478.730 | 96.33 |
|
||
| ^1B1u | 3 | 1.0168212 | 27.66911 | 223166.449 | 0.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1054452 | 2.86931 | 23142.535 | 99.21 |
|
||
| ^3B1u | 2 | 0.1258847 | 3.42550 | 27628.507 | 99.12 |
|
||
| ^3B1u | 3 | 1.0166747 | 27.66513 | 223134.307 | 0.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1619462 | 4.40678 | 35543.081 | 96.61 |
|
||
| ^1B2g | 2 | 0.3164090 | 8.60993 | 69443.745 | 96.44 |
|
||
| ^1B2g | 3 | 0.8184686 | 22.27166 | 179633.088 | 97.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1426886 | 3.88275 | 31316.530 | 99.09 |
|
||
| ^3B2g | 2 | 0.3115960 | 8.47896 | 68387.427 | 98.82 |
|
||
| ^3B2g | 3 | 0.7979377 | 21.71299 | 175127.084 | 99.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1619463 | 4.40678 | 35543.094 | 96.61 |
|
||
| ^1B3g | 2 | 0.3164090 | 8.60993 | 69443.758 | 96.44 |
|
||
| ^1B3g | 3 | 0.8184688 | 22.27167 | 179633.138 | 97.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1426889 | 3.88276 | 31316.590 | 99.09 |
|
||
| ^3B3g | 2 | 0.3115963 | 8.47897 | 68387.472 | 98.82 |
|
||
| ^3B3g | 3 | 0.7979390 | 21.71303 | 175127.375 | 99.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1372829 | 3.73566 | 30130.107 | 96.90 |
|
||
| ^1Au | 2 | 0.1426065 | 3.88052 | 31298.518 | 97.15 |
|
||
| ^1Au | 3 | 1.0169492 | 27.67260 | 223194.552 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1258845 | 3.42549 | 27628.462 | 99.12 |
|
||
| ^3Au | 2 | 0.1433972 | 3.90204 | 31472.044 | 99.01 |
|
||
| ^3Au | 3 | 1.0167038 | 27.66592 | 223140.694 | 0.17 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -192.2722396412
|
||
2 ^1Ag -192.1284293727
|
||
3 ^1Ag -191.8306432765
|
||
1 ^3Ag -192.3201602503
|
||
2 ^3Ag -192.2961125340
|
||
3 ^3Ag -191.7903616000
|
||
1 ^1B3u -192.6315047814
|
||
2 ^1B3u -192.0056751653
|
||
3 ^1B3u -191.7617636303
|
||
1 ^3B3u -192.6457296200
|
||
2 ^3B3u -192.0278378408
|
||
3 ^3B3u -191.7610090235
|
||
1 ^1B2u -192.6315045400
|
||
2 ^1B2u -192.0056752916
|
||
3 ^1B2u -191.7617636336
|
||
1 ^3B2u -192.6457297684
|
||
2 ^3B2u -192.0278368137
|
||
3 ^3B2u -191.7610092818
|
||
1 ^1B1g -192.2760189566
|
||
2 ^1B1g -192.2722395371
|
||
3 ^1B1g -191.8305436333
|
||
1 ^3B1g -192.2961125340
|
||
2 ^3B1g -192.2778853954
|
||
3 ^3B1g -191.8305424308
|
||
1 ^1B1u -192.6603687925
|
||
2 ^1B1u -192.6314424130
|
||
3 ^1B1u -191.7808305690
|
||
1 ^3B1u -192.6922065866
|
||
2 ^3B1u -192.6717669970
|
||
3 ^3B1u -191.7809770169
|
||
1 ^1B2g -192.6357055401
|
||
2 ^1B2g -192.4812427514
|
||
3 ^1B2g -191.9791831556
|
||
1 ^3B2g -192.6549631267
|
||
2 ^3B2g -192.4860556889
|
||
3 ^3B2g -191.9997140224
|
||
1 ^1B3g -192.6357054812
|
||
2 ^1B3g -192.4812426933
|
||
3 ^1B3g -191.9791829290
|
||
1 ^3B3g -192.6549628509
|
||
2 ^3B3g -192.4860554851
|
||
3 ^3B3g -191.9997126984
|
||
1 ^1Au -192.6603688671
|
||
2 ^1Au -192.6550451935
|
||
3 ^1Au -191.7807025203
|
||
1 ^3Au -192.6717672005
|
||
2 ^3Au -192.6542545528
|
||
3 ^3Au -191.7809479155
|
||
|
||
|
||
Total SCF energy: -192.2530105545
|
||
Total RSTAR energy: -192.7976517366
|
||
Total CCSD energy: -192.7901584404
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5072444 | 13.80282 | 111327.274 | 61.16 |
|
||
| ^1Ag | 2 | 0.5124287 | 13.94389 | 112465.100 | 0.43 |
|
||
| ^1Ag | 3 | 0.5310011 | 14.44927 | 116541.261 | 50.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4709631 | 12.81556 | 103364.457 | 98.68 |
|
||
| ^3Ag | 2 | 0.4937114 | 13.43457 | 108357.116 | 97.35 |
|
||
| ^3Ag | 3 | 0.5377381 | 14.63260 | 118019.869 | 2.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1726754 | 4.69874 | 37897.877 | 95.78 |
|
||
| ^1B3u | 2 | 0.5531788 | 15.05276 | 121408.723 | 0.02 |
|
||
| ^1B3u | 3 | 0.6525640 | 17.75717 | 143221.236 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1570268 | 4.27292 | 34463.392 | 98.87 |
|
||
| ^3B3u | 2 | 0.5029856 | 13.68693 | 110392.569 | 0.00 |
|
||
| ^3B3u | 3 | 0.5290640 | 14.39656 | 116116.125 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1726754 | 4.69874 | 37897.877 | 95.78 |
|
||
| ^1B2u | 2 | 0.5531788 | 15.05276 | 121408.723 | 0.02 |
|
||
| ^1B2u | 3 | 0.6525640 | 17.75717 | 143221.236 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1570269 | 4.27292 | 34463.421 | 98.87 |
|
||
| ^3B2u | 2 | 0.5029856 | 13.68693 | 110392.568 | 0.00 |
|
||
| ^3B2u | 3 | 0.5500269 | 14.96699 | 120716.959 | 0.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5072443 | 13.80282 | 111327.248 | 46.38 |
|
||
| ^1B1g | 2 | 0.5134626 | 13.97203 | 112692.006 | 90.28 |
|
||
| ^1B1g | 3 | 0.5310010 | 14.44927 | 116541.255 | 35.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4846223 | 13.18724 | 106362.296 | 21.82 |
|
||
| ^3B1g | 2 | 0.4937117 | 13.43458 | 108357.196 | 97.35 |
|
||
| ^3B1g | 3 | 0.5148782 | 14.01055 | 113002.707 | 95.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1382165 | 3.76106 | 30335.020 | 96.55 |
|
||
| ^1B1u | 2 | 0.1692907 | 4.60663 | 37155.009 | 96.25 |
|
||
| ^1B1u | 3 | 0.6809839 | 18.53051 | 149458.679 | 0.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1053097 | 2.86562 | 23112.797 | 99.24 |
|
||
| ^3B1u | 2 | 0.1267753 | 3.44973 | 27823.961 | 99.14 |
|
||
| ^3B1u | 3 | 0.6301573 | 17.14745 | 138303.547 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1634428 | 4.44751 | 35871.549 | 96.31 |
|
||
| ^1B2g | 2 | 0.3194497 | 8.69267 | 70111.101 | 96.21 |
|
||
| ^1B2g | 3 | 0.6061213 | 16.49340 | 133028.253 | 0.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1432329 | 3.89757 | 31435.985 | 99.10 |
|
||
| ^3B2g | 2 | 0.3139442 | 8.54286 | 68902.782 | 98.79 |
|
||
| ^3B2g | 3 | 0.5824688 | 15.84978 | 127837.133 | 0.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1634428 | 4.44750 | 35871.548 | 96.31 |
|
||
| ^1B3g | 2 | 0.3194497 | 8.69267 | 70111.101 | 96.21 |
|
||
| ^1B3g | 3 | 0.6061210 | 16.49339 | 133028.178 | 0.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1432329 | 3.89757 | 31435.985 | 99.10 |
|
||
| ^3B3g | 2 | 0.3139442 | 8.54286 | 68902.782 | 98.79 |
|
||
| ^3B3g | 3 | 0.5824688 | 15.84978 | 127837.133 | 0.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1382165 | 3.76106 | 30335.020 | 96.55 |
|
||
| ^1Au | 2 | 0.1436575 | 3.90912 | 31529.182 | 96.88 |
|
||
| ^1Au | 3 | 0.6332351 | 17.23120 | 138979.037 | 0.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1267753 | 3.44973 | 27823.961 | 99.14 |
|
||
| ^3Au | 2 | 0.1448442 | 3.94141 | 31789.620 | 99.03 |
|
||
| ^3Au | 3 | 0.6008196 | 16.34913 | 131864.651 | 0.14 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -192.2829140523
|
||
2 ^1Ag -192.2777297342
|
||
3 ^1Ag -192.2591573800
|
||
1 ^3Ag -192.3191953178
|
||
2 ^3Ag -192.2964470903
|
||
3 ^3Ag -192.2524203447
|
||
1 ^1B3u -192.6174830069
|
||
2 ^1B3u -192.2369795929
|
||
3 ^1B3u -192.1375944695
|
||
1 ^3B3u -192.6331316688
|
||
2 ^3B3u -192.2871728821
|
||
3 ^3B3u -192.2610944438
|
||
1 ^1B2u -192.6174830068
|
||
2 ^1B2u -192.2369795924
|
||
3 ^1B2u -192.1375944694
|
||
1 ^3B2u -192.6331315390
|
||
2 ^3B2u -192.2871728845
|
||
3 ^3B2u -192.2401314972
|
||
1 ^1B1g -192.2829141699
|
||
2 ^1B1g -192.2766958742
|
||
3 ^1B1g -192.2591574055
|
||
1 ^3B1g -192.3055361591
|
||
2 ^3B1g -192.2964467247
|
||
3 ^3B1g -192.2752802183
|
||
1 ^1B1u -192.6519419202
|
||
2 ^1B1u -192.6208677627
|
||
3 ^1B1u -192.1091745884
|
||
1 ^3B1u -192.6848487883
|
||
2 ^3B1u -192.6633831448
|
||
3 ^3B1u -192.1600011098
|
||
1 ^1B2g -192.6267156340
|
||
2 ^1B2g -192.4707087560
|
||
3 ^1B2g -192.1840371150
|
||
1 ^3B2g -192.6469255512
|
||
2 ^3B2g -192.4762142638
|
||
3 ^3B2g -192.2076896007
|
||
1 ^1B3g -192.6267156397
|
||
2 ^1B3g -192.4707087578
|
||
3 ^1B3g -192.1840374594
|
||
1 ^3B3g -192.6469255520
|
||
2 ^3B3g -192.4762142637
|
||
3 ^3B3g -192.2076896007
|
||
1 ^1Au -192.6519419202
|
||
2 ^1Au -192.6465009150
|
||
3 ^1Au -192.1569233506
|
||
1 ^3Au -192.6633831455
|
||
2 ^3Au -192.6453142720
|
||
3 ^3Au -192.1893388753
|
||
|
||
|
||
Total SCF energy: -192.2530105545
|
||
Total RSTAR energy: -192.7901584404
|
||
Total CC3 energy: -192.8038874313
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3304324 | 8.99152 | 72521.523 | 0.02 |
|
||
| ^1Ag | 2 | 0.3336798 | 9.07989 | 73234.255 | 0.67 |
|
||
| ^1Ag | 3 | 0.3795900 | 10.32917 | 83310.385 | 0.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3437968 | 9.35519 | 75454.669 | 5.22 |
|
||
| ^3Ag | 2 | 0.3460949 | 9.41772 | 75959.060 | 0.78 |
|
||
| ^3Ag | 3 | 0.3749808 | 10.20375 | 82298.782 | 8.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1703493 | 4.63544 | 37387.347 | 93.49 |
|
||
| ^1B3u | 2 | 0.3427880 | 9.32774 | 75233.269 | 0.39 |
|
||
| ^1B3u | 3 | 0.4516024 | 12.28873 | 99115.273 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1565018 | 4.25863 | 34348.185 | 98.19 |
|
||
| ^3B3u | 2 | 0.3145558 | 8.55950 | 69037.013 | 0.14 |
|
||
| ^3B3u | 3 | 0.3417083 | 9.29836 | 74996.297 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1703493 | 4.63544 | 37387.347 | 93.49 |
|
||
| ^1B2u | 2 | 0.3427880 | 9.32774 | 75233.269 | 0.39 |
|
||
| ^1B2u | 3 | 0.4516024 | 12.28873 | 99115.273 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1565019 | 4.25863 | 34348.186 | 98.19 |
|
||
| ^3B2u | 2 | 0.3145560 | 8.55950 | 69037.063 | 0.14 |
|
||
| ^3B2u | 3 | 0.3514927 | 9.56460 | 77143.739 | 1.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3336796 | 9.07988 | 73234.198 | 0.36 |
|
||
| ^1B1g | 2 | 0.4019369 | 10.93726 | 88214.955 | 3.56 |
|
||
| ^1B1g | 3 | 0.4278420 | 11.64217 | 93900.468 | 3.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2965218 | 8.06877 | 65079.015 | 0.60 |
|
||
| ^3B1g | 2 | 0.3460950 | 9.41772 | 75959.066 | 0.78 |
|
||
| ^3B1g | 3 | 0.3749807 | 10.20374 | 82298.750 | 8.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1383431 | 3.76451 | 30362.806 | 95.34 |
|
||
| ^1B1u | 2 | 0.1680826 | 4.57376 | 36889.866 | 94.77 |
|
||
| ^1B1u | 3 | 0.4429675 | 12.05376 | 97220.117 | 0.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1077573 | 2.93223 | 23649.995 | 98.98 |
|
||
| ^3B1u | 2 | 0.1284004 | 3.49395 | 28180.624 | 98.85 |
|
||
| ^3B1u | 3 | 0.3976359 | 10.82022 | 87270.992 | 0.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1610218 | 4.38163 | 35340.205 | 94.27 |
|
||
| ^1B2g | 2 | 0.3130195 | 8.51769 | 68699.834 | 91.61 |
|
||
| ^1B2g | 3 | 0.3900933 | 10.61498 | 85615.578 | 3.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1430643 | 3.89298 | 31398.977 | 98.68 |
|
||
| ^3B2g | 2 | 0.3072861 | 8.36168 | 67441.499 | 96.14 |
|
||
| ^3B2g | 3 | 0.3748276 | 10.19958 | 82265.139 | 3.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1610218 | 4.38163 | 35340.205 | 94.27 |
|
||
| ^1B3g | 2 | 0.3130195 | 8.51769 | 68699.834 | 91.61 |
|
||
| ^1B3g | 3 | 0.3900933 | 10.61498 | 85615.578 | 3.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1430643 | 3.89298 | 31398.977 | 98.68 |
|
||
| ^3B3g | 2 | 0.3072861 | 8.36168 | 67441.499 | 96.14 |
|
||
| ^3B3g | 3 | 0.3748276 | 10.19958 | 82265.139 | 3.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1383454 | 3.76457 | 30363.308 | 95.34 |
|
||
| ^1Au | 2 | 0.1441375 | 3.92218 | 31634.534 | 95.79 |
|
||
| ^1Au | 3 | 0.3934587 | 10.70656 | 86354.202 | 0.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1284015 | 3.49398 | 28180.862 | 98.85 |
|
||
| ^3Au | 2 | 0.1450320 | 3.94652 | 31830.836 | 98.61 |
|
||
| ^3Au | 3 | 0.3756907 | 10.22306 | 82454.575 | 0.65 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -192.4734550558
|
||
2 ^1Ag -192.4702076125
|
||
3 ^1Ag -192.4242973824
|
||
1 ^3Ag -192.4600906589
|
||
2 ^3Ag -192.4577924831
|
||
3 ^3Ag -192.4289065859
|
||
1 ^1B3u -192.6335381420
|
||
2 ^1B3u -192.4610994317
|
||
3 ^1B3u -192.3522850162
|
||
1 ^3B3u -192.6473855830
|
||
2 ^3B3u -192.4893316509
|
||
3 ^3B3u -192.4621791542
|
||
1 ^1B2u -192.6335381420
|
||
2 ^1B2u -192.4610994317
|
||
3 ^1B2u -192.3522850162
|
||
1 ^3B2u -192.6473855794
|
||
2 ^3B2u -192.4893314237
|
||
3 ^3B2u -192.4523946908
|
||
1 ^1B1g -192.4702078679
|
||
2 ^1B1g -192.4019505193
|
||
3 ^1B1g -192.3760454157
|
||
1 ^3B1g -192.5073656180
|
||
2 ^3B1g -192.4577924566
|
||
3 ^3B1g -192.4289067312
|
||
1 ^1B1u -192.6655443075
|
||
2 ^1B1u -192.6358048324
|
||
3 ^1B1u -192.3609199806
|
||
1 ^3B1u -192.6961301234
|
||
2 ^3B1u -192.6754870599
|
||
3 ^3B1u -192.4062515303
|
||
1 ^1B2g -192.6428656059
|
||
2 ^1B2g -192.4908679518
|
||
3 ^1B2g -192.4137941519
|
||
1 ^3B2g -192.6608231629
|
||
2 ^3B2g -192.4966013483
|
||
3 ^3B2g -192.4290598756
|
||
1 ^1B3g -192.6428656059
|
||
2 ^1B3g -192.4908679518
|
||
3 ^1B3g -192.4137941518
|
||
1 ^3B3g -192.6608231629
|
||
2 ^3B3g -192.4966013485
|
||
3 ^3B3g -192.4290598755
|
||
1 ^1Au -192.6655420192
|
||
2 ^1Au -192.6597498890
|
||
3 ^1Au -192.4104287327
|
||
1 ^3Au -192.6754859764
|
||
2 ^3Au -192.6588554687
|
||
3 ^3Au -192.4281967416
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 148198.024 37149.092
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 06:23:46 2020
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 41 hours 10 minutes 2 seconds
|
||
Total wall time used in DALTON: 10 hours 19 minutes 10 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 06:23:46 2020
|
||
Host name : nazare089.cluster
|