15840 lines
636 KiB
Plaintext
15840 lines
636 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 20:04:35 2020
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Host name : nazare092.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
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
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 1.600
|
||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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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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||
|
||
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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|
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Symmetry class found: D(oo,h)
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|
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.80000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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||
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * 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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||
|
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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
|
||
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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||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
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 0.8000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
|
||
|
||
|
||
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: 0.846684 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 6.809721 0.000000 1.000000 0.000000
|
||
IC 6.809721 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 74214.35 MHz ( 2.475524 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 50.625000000000 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 2.61 seconds
|
||
Total CPU time used in HERMIT: 2.80 seconds
|
||
Total wall time used in HERMIT: 0.74 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
|
||
-26.441656 -2.189683 -0.683623
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.925118
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.925118
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.426873 -1.293692 -0.334873
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.534882
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.534882
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:04:36 2020
|
||
Host name : nazare092.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 0.24 seconds
|
||
WALL time used in FORMSUP is 0.24 seconds
|
||
@ 1 -197.247875123 5.51D+00 -1.97D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.975030
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -197.947032949 1.32D+00 -6.99D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.967974
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.000626032 3.84D-01 -5.36D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.980185
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.005682632 7.45D-02 -5.06D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.976327
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.005979320 8.94D-03 -2.97D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.977000
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.005983377 8.71D-04 -4.06D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.976926
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.005983425 1.59D-04 -4.80D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.976931
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.005983427 1.32D-05 -1.48D-09 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.976930
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.005983427 8.60D-07 -1.16D-11 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.005983426628 8.60D-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 -26.37936258 -2.48420444 -1.01263329 0.46964233 0.60223716
|
||
1.31881743 1.79366270 2.03049643 2.77219572 4.22966847
|
||
4.55162426 5.09250286 5.15628647 5.64857550 7.69579601
|
||
11.00507217 11.50621348 11.64728820 12.53065256 13.62691724
|
||
14.83709663 15.11992153 15.35059380
|
||
|
||
2 B3u -1.14206175 0.50520407 1.76350204 2.03078908 4.07593719
|
||
4.52166004 5.05777197 6.08017056 10.97549639 12.28129180
|
||
14.41784262 14.99914243 15.22624964 17.14205345 30.94436082
|
||
33.84360923
|
||
|
||
3 B2u -1.14206175 0.50520407 1.76350204 2.03078908 4.07593719
|
||
4.52166004 5.05777197 6.08017056 10.97549639 12.28129180
|
||
14.41784262 14.99914243 15.22624964 17.14205345 30.94436082
|
||
33.84360923
|
||
|
||
4 B1g 1.31881751 4.22966847 5.15628651 11.50621348 11.64728818
|
||
14.83709691 15.35059345 31.07658264
|
||
|
||
5 B1u -26.37543095 -1.27769983 0.40665566 1.02202280 1.28777702
|
||
1.93480752 1.99795002 2.66966522 3.95570920 5.34820977
|
||
5.52631210 5.62436579 6.14916496 6.86170753 9.47378945
|
||
11.49064797 12.19554947 14.48867091 14.75819180 15.14918670
|
||
15.32948677 16.96355432
|
||
|
||
6 B2g -0.42155656 0.69993175 2.16861176 2.63749830 4.89556636
|
||
4.93091307 5.60484889 8.13013985 12.75992568 13.58157310
|
||
14.74456969 15.30989796 15.73499932 20.87113103 31.97882452
|
||
36.32602938
|
||
|
||
7 B3g -0.42155656 0.69993175 2.16861176 2.63749830 4.89556636
|
||
4.93091307 5.60484889 8.13013985 12.75992568 13.58157310
|
||
14.74456969 15.30989796 15.73499932 20.87113103 31.97882452
|
||
36.32602938
|
||
|
||
8 Au 1.93480769 5.34820979 6.14916491 12.19554947 14.48867092
|
||
15.32948674 16.96355427 31.52623872
|
||
|
||
E(LUMO) : 0.40665566 au (symmetry 5)
|
||
- E(HOMO) : -0.42155656 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.82821222 au
|
||
|
||
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
|
||
|
||
Largest off-diagonal Fock matrix element is 8.60D-04
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.632 0.340
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.005983426628
|
||
@ Nuclear repulsion: 50.625000000000
|
||
@ Electronic energy: -248.630983426628
|
||
|
||
@ Final gradient norm: 0.000000859898
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:04:36 2020
|
||
Host name : nazare092.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 0.7087 -0.0120 0.0019 0.0838 -0.0099 0.0000 0.1265
|
||
2 F :s 0.0091 0.6308 0.2629 0.0631 0.0084 0.0000 0.7620
|
||
3 F :s -0.0001 0.0123 -0.0331 -0.8566 0.3240 -0.0000 -1.7754
|
||
4 F :s -0.0024 -0.0894 0.0634 0.0790 0.0042 0.0000 1.3398
|
||
5 F :s -0.0029 -0.1244 0.1984 2.9689 -0.4162 0.0000 2.5629
|
||
6 F :pz -0.0131 -0.3664 0.6826 -0.1793 -0.1194 0.0000 -0.2158
|
||
7 F :pz 0.0065 -0.0086 -0.0025 0.1798 0.2859 -0.0000 -0.3880
|
||
8 F :pz 0.0071 0.1221 -0.0813 -0.8396 -1.6931 -0.0000 2.6097
|
||
9 F :pz 0.0030 0.0803 -0.0853 0.2705 1.6964 -0.0000 -1.2463
|
||
10 F :dxx -0.0006 -0.0007 0.0020 -0.0306 0.0049 -0.0058 -0.0535
|
||
11 F :dyy -0.0006 -0.0007 0.0020 -0.0306 0.0049 0.0058 -0.0535
|
||
12 F :dzz -0.0002 0.0039 -0.0035 -0.0298 0.0013 -0.0000 -0.0160
|
||
13 F :dxx 0.0002 -0.0073 0.0051 -0.0576 0.0089 -0.0247 -0.1186
|
||
14 F :dyy 0.0002 -0.0073 0.0051 -0.0576 0.0089 0.0247 -0.1186
|
||
15 F :dzz -0.0005 0.0270 -0.0240 -0.0687 0.0902 -0.0000 -0.2444
|
||
16 F :dxx -0.0001 -0.0000 -0.0091 -0.5607 0.1912 -0.3027 -1.0696
|
||
17 F :dyy -0.0001 -0.0000 -0.0091 -0.5607 0.1912 0.3027 -1.0696
|
||
18 F :dzz 0.0001 0.0078 -0.0234 -0.5668 0.0440 -0.0000 -0.3558
|
||
22 F :fxxz -0.0002 -0.0046 0.0009 0.0859 0.1655 0.0004 -0.2197
|
||
23 F :fyyz -0.0002 -0.0046 0.0009 0.0859 0.1655 -0.0004 -0.2197
|
||
24 F :fzzz -0.0003 -0.0084 0.0040 0.0871 0.2017 0.0000 -0.3421
|
||
25 F :g500 -0.0001 0.0005 -0.0002 -0.0102 0.0027 0.0060 -0.0180
|
||
26 F :g500 -0.0002 0.0009 -0.0005 -0.0203 0.0054 -0.0000 -0.0361
|
||
27 F :g500 -0.0001 -0.0006 0.0006 -0.0206 0.0055 0.0046 -0.0385
|
||
28 F :g500 -0.0001 0.0005 -0.0002 -0.0102 0.0027 -0.0060 -0.0180
|
||
29 F :g500 -0.0001 -0.0006 0.0006 -0.0206 0.0055 -0.0046 -0.0385
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.1797 -0.0619 -0.0000 0.1717 -0.3494 -0.0000
|
||
2 F :s -1.0399 -0.2786 -0.0000 0.4053 -0.7565 -0.0000
|
||
3 F :s 1.4929 0.2326 0.0000 -4.0693 4.1437 0.0000
|
||
4 F :s -2.2694 -3.6543 -0.0000 5.1811 -7.5556 -0.0000
|
||
5 F :s -2.3013 0.6219 -0.0000 2.0083 -2.1107 -0.0000
|
||
6 F :pz -0.4893 0.0963 -0.0000 -0.0464 0.2653 -0.0000
|
||
7 F :pz -0.6721 2.5865 0.0000 -0.1173 -0.2249 0.0000
|
||
8 F :pz 3.6338 -9.1650 0.0000 3.2693 2.4812 0.0000
|
||
9 F :pz -0.7619 -0.1864 -0.0000 -0.9587 -0.5098 0.0000
|
||
10 F :dxx 0.0534 0.0126 -0.0250 -0.0743 0.1451 -0.0656
|
||
11 F :dyy 0.0534 0.0126 0.0250 -0.0743 0.1451 0.0656
|
||
12 F :dzz 0.0713 0.0619 0.0000 -0.0529 0.1588 0.0000
|
||
13 F :dxx 0.1137 0.0648 -0.0161 -0.1847 0.3598 -0.0217
|
||
14 F :dyy 0.1137 0.0648 0.0161 -0.1847 0.3598 0.0217
|
||
15 F :dzz 0.0223 -0.3663 0.0000 -0.9181 0.0339 0.0000
|
||
16 F :dxx 0.7383 -0.3875 0.1521 -1.1769 1.0014 0.1755
|
||
17 F :dyy 0.7383 -0.3875 -0.1521 -1.1769 1.0014 -0.1755
|
||
18 F :dzz 1.2731 1.8639 0.0000 -0.1691 1.5770 0.0000
|
||
19 F :fxxz -0.0203 0.0205 -0.0211 -0.0309 -0.0376 0.0197
|
||
20 F :fyyz -0.0203 0.0205 0.0211 -0.0309 -0.0376 -0.0197
|
||
21 F :fzzz -0.0148 0.0558 0.0000 -0.0052 -0.0193 -0.0000
|
||
22 F :fxxz -0.3537 1.0906 0.2750 -0.3528 -0.3383 -0.1649
|
||
23 F :fyyz -0.3537 1.0906 -0.2750 -0.3528 -0.3383 0.1649
|
||
24 F :fzzz -0.4401 0.8659 -0.0000 -0.6900 -0.5335 -0.0000
|
||
25 F :g500 0.0187 0.0040 -0.0181 -0.0335 0.0495 -0.0427
|
||
26 F :g500 0.0375 0.0080 0.0000 -0.0670 0.0991 0.0000
|
||
27 F :g500 0.0372 0.0183 -0.0127 -0.0714 0.1020 -0.0514
|
||
28 F :g500 0.0187 0.0040 0.0181 -0.0335 0.0495 0.0427
|
||
29 F :g500 0.0372 0.0183 0.0127 -0.0714 0.1020 0.0514
|
||
30 F :g500 0.0286 0.0415 0.0000 0.0110 0.0719 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6857 -0.2495 0.0316 -0.6829 0.0000 0.3496 -0.5490
|
||
2 F :px 0.0002 0.4479 -0.3408 -1.5193 0.0000 0.0806 1.2506
|
||
3 F :px -0.0338 -2.1554 1.7074 6.5114 0.0000 -0.1036 -6.8470
|
||
4 F :px -0.0867 0.9900 -0.2918 -0.6131 -0.0000 -0.0703 0.6575
|
||
5 F :dxz -0.0065 0.0053 0.0129 0.0009 0.0000 0.1158 0.0253
|
||
6 F :dxz -0.0257 0.0130 0.0636 0.0156 0.0000 0.0834 0.0554
|
||
7 F :dxz -0.0171 0.0059 0.7458 -0.1017 0.0000 -0.5068 -0.0464
|
||
8 F :fxxx -0.0003 0.0120 -0.0057 -0.0311 0.0128 -0.0095 0.0710
|
||
9 F :fxyy -0.0003 0.0120 -0.0057 -0.0311 -0.0384 -0.0095 0.0710
|
||
10 F :fxzz 0.0035 0.0105 -0.0073 -0.0364 0.0000 -0.0106 0.0748
|
||
11 F :fxxx -0.0002 0.2298 -0.1588 -0.7246 -0.1354 -0.0183 1.0546
|
||
12 F :fxyy -0.0002 0.2298 -0.1588 -0.7246 0.4062 -0.0183 1.0546
|
||
13 F :fxzz 0.0065 0.2230 -0.1677 -0.7229 -0.0000 -0.1422 0.9414
|
||
14 F :g500 0.0002 0.0011 -0.0176 0.0005 0.0013 0.0796 0.0124
|
||
15 F :g500 0.0002 0.0011 -0.0176 0.0005 -0.0039 0.0796 0.0124
|
||
16 F :g500 -0.0009 0.0008 -0.0085 0.0033 -0.0000 0.0590 0.0102
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0368 0.0000 -1.6531 4.8898
|
||
2 F :px 0.5550 0.0000 0.7771 -2.3628
|
||
3 F :px -0.7478 -0.0000 1.3298 -5.3710
|
||
4 F :px -0.0175 0.0000 0.3659 -0.9929
|
||
5 F :dxz -0.0745 0.0000 0.0775 0.0509
|
||
6 F :dxz -0.0779 -0.0000 -1.2230 -1.2747
|
||
7 F :dxz 0.5910 -0.0000 -0.1867 -0.0685
|
||
8 F :fxxx -0.0154 0.0094 -0.0713 0.0135
|
||
9 F :fxyy -0.0154 -0.0282 -0.0713 0.0135
|
||
10 F :fxzz 0.0520 -0.0000 0.1872 0.1434
|
||
11 F :fxxx 0.2796 -0.0226 -0.0965 0.5281
|
||
12 F :fxyy 0.2796 0.0678 -0.0965 0.5281
|
||
13 F :fxzz -0.4991 0.0000 -0.1272 0.5158
|
||
14 F :g500 -0.0600 -0.1305 0.2829 0.1867
|
||
15 F :g500 -0.0600 0.3914 0.2829 0.1867
|
||
16 F :g500 -0.0591 0.0000 0.0322 0.1388
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6857 -0.2495 0.0316 -0.6829 0.0000 0.3496 -0.5490
|
||
2 F :py 0.0002 0.4479 -0.3408 -1.5193 -0.0000 0.0806 1.2506
|
||
3 F :py -0.0338 -2.1554 1.7074 6.5114 0.0000 -0.1036 -6.8470
|
||
4 F :py -0.0867 0.9900 -0.2918 -0.6131 -0.0000 -0.0703 0.6575
|
||
5 F :dyz -0.0065 0.0053 0.0129 0.0009 0.0000 0.1158 0.0253
|
||
6 F :dyz -0.0257 0.0130 0.0636 0.0156 0.0000 0.0834 0.0554
|
||
7 F :dyz -0.0171 0.0059 0.7458 -0.1017 0.0000 -0.5068 -0.0464
|
||
8 F :fxxy -0.0003 0.0120 -0.0057 -0.0311 -0.0384 -0.0095 0.0710
|
||
9 F :fyyy -0.0003 0.0120 -0.0057 -0.0311 0.0128 -0.0095 0.0710
|
||
10 F :fyzz 0.0035 0.0105 -0.0073 -0.0364 0.0000 -0.0106 0.0748
|
||
11 F :fxxy -0.0002 0.2298 -0.1588 -0.7246 0.4062 -0.0183 1.0546
|
||
12 F :fyyy -0.0002 0.2298 -0.1588 -0.7246 -0.1354 -0.0183 1.0546
|
||
13 F :fyzz 0.0065 0.2230 -0.1677 -0.7229 -0.0000 -0.1422 0.9414
|
||
14 F :g500 0.0002 0.0011 -0.0176 0.0005 -0.0039 0.0796 0.0124
|
||
15 F :g500 0.0002 0.0011 -0.0176 0.0005 0.0013 0.0796 0.0124
|
||
16 F :g500 -0.0009 0.0008 -0.0085 0.0033 -0.0000 0.0590 0.0102
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0368 0.0000 -1.6531 4.8898
|
||
2 F :py 0.5550 -0.0000 0.7771 -2.3628
|
||
3 F :py -0.7478 -0.0000 1.3298 -5.3710
|
||
4 F :py -0.0175 0.0000 0.3659 -0.9929
|
||
5 F :dyz -0.0745 0.0000 0.0775 0.0509
|
||
6 F :dyz -0.0779 -0.0000 -1.2230 -1.2747
|
||
7 F :dyz 0.5910 0.0000 -0.1867 -0.0685
|
||
8 F :fxxy -0.0154 -0.0282 -0.0713 0.0135
|
||
9 F :fyyy -0.0154 0.0094 -0.0713 0.0135
|
||
10 F :fyzz 0.0520 -0.0000 0.1872 0.1434
|
||
11 F :fxxy 0.2796 0.0678 -0.0965 0.5281
|
||
12 F :fyyy 0.2796 -0.0226 -0.0965 0.5281
|
||
13 F :fyzz -0.4991 0.0000 -0.1272 0.5158
|
||
14 F :g500 -0.0600 0.3914 0.2829 0.1867
|
||
15 F :g500 -0.0600 -0.1305 0.2829 0.1867
|
||
16 F :g500 -0.0591 0.0000 0.0322 0.1388
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0116 -0.0501 0.1313 -0.0000 -0.0297 -0.1760 -0.0312
|
||
2 F :dxy 0.0496 -0.0321 0.0429 0.0000 0.0362 3.9885 0.3494
|
||
3 F :dxy 0.6054 0.3042 -0.3509 0.0000 0.0725 0.0930 -0.0093
|
||
4 F :fxyz -0.0041 -0.0423 -0.0394 0.0000 -0.2277 -0.0687 0.7919
|
||
5 F :fxyz -0.0009 0.5500 0.3297 -0.0000 0.1427 0.0028 -0.3340
|
||
6 F :g500 -0.0121 -0.0361 0.0854 -0.1994 -0.0858 -0.5036 -0.0822
|
||
7 F :g500 -0.0121 -0.0361 0.0854 0.1994 -0.0858 -0.5036 -0.0822
|
||
8 F :g500 -0.0092 -0.0254 0.1029 -0.0000 0.3584 -0.5014 0.1267
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7864
|
||
2 F :dxy 15.3404
|
||
3 F :dxy -0.4219
|
||
4 F :fxyz -0.0156
|
||
5 F :fxyz 0.0215
|
||
6 F :g500 -1.6404
|
||
7 F :g500 -1.6404
|
||
8 F :g500 -1.6291
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7086 -0.0028 -0.0139 0.1044 0.0212 0.0000 -0.0653
|
||
2 F :s 0.0075 0.6434 -0.2663 0.2828 -0.3571 0.0000 -0.1880
|
||
3 F :s 0.0004 0.0030 0.3747 -1.3830 -0.7893 -0.0000 0.2809
|
||
4 F :s -0.0020 0.0283 -3.1467 -5.0748 5.3517 0.0000 16.1263
|
||
5 F :s -0.0035 0.0929 -8.5443 20.0416 11.0004 -0.0000 -1.8387
|
||
6 F :pz -0.0130 0.2970 -0.0406 -0.2332 0.5268 0.0000 -0.8933
|
||
7 F :pz 0.0085 -0.0019 -0.3563 -0.4076 0.6201 0.0000 1.8467
|
||
8 F :pz 0.0035 -0.0612 4.4402 3.3997 -7.5040 -0.0000 -19.5665
|
||
9 F :pz 0.0033 -0.0458 3.5182 -4.3972 -3.3947 0.0000 -0.5933
|
||
10 F :dxx -0.0006 0.0025 0.0080 -0.0381 -0.0246 0.0012 0.0137
|
||
11 F :dyy -0.0006 0.0025 0.0080 -0.0381 -0.0246 -0.0012 0.0137
|
||
12 F :dzz 0.0000 -0.0008 -0.0047 -0.0435 0.0135 -0.0000 0.0516
|
||
13 F :dxx 0.0005 0.0019 0.0216 -0.0950 -0.0626 0.0387 0.0312
|
||
14 F :dyy 0.0005 0.0019 0.0216 -0.0950 -0.0626 -0.0387 0.0312
|
||
15 F :dzz -0.0019 -0.0024 -0.0037 -0.1675 0.0141 -0.0000 0.2131
|
||
16 F :dxx 0.0003 0.0080 0.2310 -1.5249 -0.5379 0.5361 1.0409
|
||
17 F :dyy 0.0003 0.0080 0.2310 -1.5249 -0.5379 -0.5361 1.0409
|
||
18 F :dzz 0.0004 -0.0029 -0.7968 -2.1763 1.4239 -0.0000 5.0138
|
||
19 F :fxxz -0.0003 0.0001 -0.0049 -0.0041 0.0089 0.0043 0.0258
|
||
20 F :fyyz -0.0003 0.0001 -0.0049 -0.0041 0.0089 -0.0043 0.0258
|
||
21 F :fzzz -0.0002 0.0007 0.0013 0.0060 -0.0025 -0.0000 -0.0102
|
||
22 F :fxxz 0.0001 0.0028 -0.2084 -0.1783 0.3562 -0.0344 0.9575
|
||
23 F :fyyz 0.0001 0.0028 -0.2084 -0.1783 0.3562 0.0344 0.9575
|
||
24 F :fzzz 0.0003 0.0040 -0.1000 -0.1137 0.1637 0.0000 0.5543
|
||
25 F :g500 -0.0001 0.0004 0.0053 -0.0139 -0.0109 -0.0098 -0.0016
|
||
26 F :g500 -0.0002 0.0007 0.0105 -0.0279 -0.0219 -0.0000 -0.0032
|
||
27 F :g500 -0.0000 0.0004 0.0020 -0.0266 -0.0058 -0.0041 0.0200
|
||
28 F :g500 -0.0001 0.0004 0.0053 -0.0139 -0.0109 0.0098 -0.0016
|
||
29 F :g500 -0.0000 0.0004 0.0020 -0.0266 -0.0058 0.0041 0.0200
|
||
30 F :g500 0.0000 0.0000 -0.0112 -0.0210 0.0186 -0.0000 0.0562
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.2228 -0.0141 0.0000 -0.0333 -0.3829
|
||
2 F :s -1.3754 -0.0896 0.0000 -0.1978 -0.7772
|
||
3 F :s 3.3826 -0.8019 -0.0000 -0.8577 7.7655
|
||
4 F :s -3.9569 33.2821 0.0000 -12.8026 -11.4487
|
||
5 F :s -21.9931 3.1418 0.0000 5.3816 -16.4622
|
||
6 F :pz 0.1238 0.5962 0.0000 0.6190 0.0132
|
||
7 F :pz 0.0417 6.2813 0.0000 -6.0659 0.3759
|
||
8 F :pz 3.5425 -49.6862 -0.0000 30.1428 0.6434
|
||
9 F :pz 4.4978 -1.9068 -0.0000 -1.0135 2.8498
|
||
10 F :dxx 0.0833 -0.0173 -0.0690 0.0037 0.1781
|
||
11 F :dyy 0.0833 -0.0173 0.0690 0.0037 0.1781
|
||
12 F :dzz 0.0602 0.0628 -0.0000 0.0073 0.1701
|
||
13 F :dxx 0.2416 -0.0586 -0.0260 -0.0047 0.5892
|
||
14 F :dyy 0.2416 -0.0586 0.0260 -0.0047 0.5892
|
||
15 F :dzz 0.2814 0.4403 -0.0000 -0.4556 0.7854
|
||
16 F :dxx 2.6417 1.3599 0.4667 -1.9232 2.9672
|
||
17 F :dyy 2.6417 1.3599 -0.4667 -1.9232 2.9672
|
||
18 F :dzz 1.1169 8.8645 0.0000 -4.5928 2.2097
|
||
19 F :fxxz 0.0000 0.0844 0.0202 -0.0863 0.0004
|
||
20 F :fyyz 0.0000 0.0844 -0.0202 -0.0863 0.0004
|
||
21 F :fzzz -0.0091 -0.0219 0.0000 0.0090 -0.0162
|
||
22 F :fxxz -0.0865 2.8949 -0.2879 -2.0655 0.1739
|
||
23 F :fyyz -0.0865 2.8949 0.2879 -2.0655 0.1739
|
||
24 F :fzzz 0.0191 2.0435 0.0000 -2.4026 0.0982
|
||
25 F :g500 0.0354 -0.0188 -0.0454 -0.0052 0.0731
|
||
26 F :g500 0.0709 -0.0376 -0.0000 -0.0103 0.1462
|
||
27 F :g500 0.0515 0.0106 -0.0233 0.0060 0.1242
|
||
28 F :g500 0.0354 -0.0188 0.0454 -0.0052 0.0731
|
||
29 F :g500 0.0515 0.0106 0.0233 0.0060 0.1242
|
||
30 F :g500 0.0159 0.1105 -0.0000 -0.0195 0.0673
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7745 -0.3571 0.5774 0.2266 0.4675 -0.0000 -0.4863
|
||
2 F :px 0.0050 0.5812 1.1240 2.4442 -1.0314 -0.0000 1.9891
|
||
3 F :px 0.0238 -2.4905 -3.5390 -12.0401 2.1264 0.0000 -11.8693
|
||
4 F :px 0.1738 2.3120 1.6532 0.1695 -1.3314 0.0000 0.3810
|
||
5 F :dxz 0.0023 -0.0069 -0.0359 0.0333 0.0443 -0.0000 0.0231
|
||
6 F :dxz 0.0054 0.0218 0.0448 -0.0608 -0.3312 0.0000 -0.1602
|
||
7 F :dxz -0.0034 -0.2196 -1.8138 3.2599 2.3845 -0.0000 2.7366
|
||
8 F :fxxx 0.0005 0.0115 0.0222 0.0265 -0.0437 0.0142 0.0600
|
||
9 F :fxyy 0.0005 0.0115 0.0222 0.0265 -0.0437 -0.0425 0.0600
|
||
10 F :fxzz 0.0000 0.0097 0.0143 0.0301 -0.0315 -0.0000 0.0699
|
||
11 F :fxxx 0.0030 0.2601 0.4719 1.0587 -0.5450 -0.1723 1.3646
|
||
12 F :fxyy 0.0030 0.2601 0.4719 1.0587 -0.5450 0.5168 1.3646
|
||
13 F :fxzz 0.0033 0.3193 0.7856 0.6029 -1.5590 -0.0000 0.3410
|
||
14 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 0.0003 0.0082
|
||
15 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 -0.0010 0.0082
|
||
16 F :g500 0.0000 -0.0079 -0.0396 0.0594 0.1171 -0.0000 0.0832
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -0.0803 2.3985 -0.0000 4.1413
|
||
2 F :px -0.3281 -0.6697 -0.0000 -1.6388
|
||
3 F :px -1.8834 -1.5533 -0.0000 -6.6415
|
||
4 F :px -0.5082 -0.0357 -0.0000 -0.8956
|
||
5 F :dxz 0.3447 -0.1714 0.0000 -0.0762
|
||
6 F :dxz -0.1042 -0.1928 -0.0000 1.6840
|
||
7 F :dxz 2.2348 -1.4787 0.0000 0.8770
|
||
8 F :fxxx -0.0161 0.0488 0.0107 -0.0268
|
||
9 F :fxyy -0.0161 0.0488 -0.0322 -0.0268
|
||
10 F :fxzz 0.0125 0.0225 0.0000 0.1606
|
||
11 F :fxxx 0.0125 0.2423 0.0312 0.6366
|
||
12 F :fxyy 0.0125 0.2423 -0.0935 0.6366
|
||
13 F :fxzz -1.4206 1.2006 -0.0000 0.1888
|
||
14 F :g500 0.1970 0.0861 -0.1692 -0.2546
|
||
15 F :g500 0.1970 0.0861 0.5075 -0.2546
|
||
16 F :g500 0.2565 -0.4077 0.0000 -0.0532
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7745 -0.3571 0.5774 0.2266 0.4675 -0.0000 -0.4863
|
||
2 F :py 0.0050 0.5812 1.1240 2.4442 -1.0314 -0.0000 1.9891
|
||
3 F :py 0.0238 -2.4905 -3.5390 -12.0401 2.1264 0.0000 -11.8693
|
||
4 F :py 0.1738 2.3120 1.6532 0.1695 -1.3314 0.0000 0.3810
|
||
5 F :dyz 0.0023 -0.0069 -0.0359 0.0333 0.0443 -0.0000 0.0231
|
||
6 F :dyz 0.0054 0.0218 0.0448 -0.0608 -0.3312 0.0000 -0.1602
|
||
7 F :dyz -0.0034 -0.2196 -1.8138 3.2599 2.3845 -0.0000 2.7366
|
||
8 F :fxxy 0.0005 0.0115 0.0222 0.0265 -0.0437 -0.0425 0.0600
|
||
9 F :fyyy 0.0005 0.0115 0.0222 0.0265 -0.0437 0.0142 0.0600
|
||
10 F :fyzz 0.0000 0.0097 0.0143 0.0301 -0.0315 -0.0000 0.0699
|
||
11 F :fxxy 0.0030 0.2601 0.4719 1.0587 -0.5450 0.5168 1.3646
|
||
12 F :fyyy 0.0030 0.2601 0.4719 1.0587 -0.5450 -0.1723 1.3646
|
||
13 F :fyzz 0.0033 0.3193 0.7856 0.6029 -1.5590 -0.0000 0.3410
|
||
14 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 -0.0010 0.0082
|
||
15 F :g500 -0.0002 -0.0032 -0.0107 0.0036 0.0321 0.0003 0.0082
|
||
16 F :g500 0.0000 -0.0079 -0.0396 0.0594 0.1171 -0.0000 0.0832
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -0.0803 2.3985 -0.0000 4.1413
|
||
2 F :py -0.3281 -0.6697 -0.0000 -1.6388
|
||
3 F :py -1.8834 -1.5533 0.0000 -6.6415
|
||
4 F :py -0.5082 -0.0357 -0.0000 -0.8956
|
||
5 F :dyz 0.3447 -0.1714 0.0000 -0.0762
|
||
6 F :dyz -0.1042 -0.1928 -0.0000 1.6840
|
||
7 F :dyz 2.2348 -1.4787 0.0000 0.8770
|
||
8 F :fxxy -0.0161 0.0488 -0.0322 -0.0268
|
||
9 F :fyyy -0.0161 0.0488 0.0107 -0.0268
|
||
10 F :fyzz 0.0125 0.0225 0.0000 0.1606
|
||
11 F :fxxy 0.0125 0.2423 -0.0935 0.6366
|
||
12 F :fyyy 0.0125 0.2423 0.0312 0.6366
|
||
13 F :fyzz -1.4206 1.2006 -0.0000 0.1888
|
||
14 F :g500 0.1970 0.0861 0.5075 -0.2546
|
||
15 F :g500 0.1970 0.0861 -0.1692 -0.2546
|
||
16 F :g500 0.2565 -0.4077 0.0000 -0.0532
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0024 0.1381 -0.1028 -0.0000 -0.0983 0.2065 -0.1608
|
||
2 F :dxy 0.0778 0.0513 0.0783 0.0000 2.9316 -2.5210 1.8866
|
||
3 F :dxy 1.0723 -0.9334 -0.4404 0.0000 0.4267 0.3510 -0.0924
|
||
4 F :fxyz 0.0086 -0.0405 -0.0754 -0.0000 0.1471 0.6146 0.5795
|
||
5 F :fxyz -0.0691 0.5759 1.2532 0.0000 -0.6012 -0.9237 0.3000
|
||
6 F :g500 -0.0197 0.0908 -0.0611 -0.2092 -0.4178 0.2839 -0.1843
|
||
7 F :g500 -0.0197 0.0908 -0.0611 0.2092 -0.4178 0.2839 -0.1843
|
||
8 F :g500 -0.0083 0.0466 -0.0868 -0.0000 0.0733 0.6870 -0.7955
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7958
|
||
2 F :dxy 15.3280
|
||
3 F :dxy -0.4914
|
||
4 F :fxyz 0.0235
|
||
5 F :fxyz -0.0327
|
||
6 F :g500 -1.6280
|
||
7 F :g500 -1.6280
|
||
8 F :g500 -1.6366
|
||
|
||
Total CPU time used in SIRIUS : 0.65 seconds
|
||
Total wall time used in SIRIUS : 0.35 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:04:36 2020
|
||
Host name : nazare092.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 -26.3794
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3754
|
||
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 : -198.5326267039724542
|
||
Iter. 1: Coupled cluster CC2 energy : -198.5325946239952088
|
||
Iter. 2: Coupled cluster CC2 energy : -198.5345003355925826
|
||
Iter. 3: Coupled cluster CC2 energy : -198.5346986253357784
|
||
Iter. 4: Coupled cluster CC2 energy : -198.5346454304458916
|
||
Iter. 5: Coupled cluster CC2 energy : -198.5346432750621091
|
||
Iter. 6: Coupled cluster CC2 energy : -198.5346443705824981
|
||
Iter. 7: Coupled cluster CC2 energy : -198.5346444026023107
|
||
Iter. 8: Coupled cluster CC2 energy : -198.5346443766909204
|
||
Iter. 9: Coupled cluster CC2 energy : -198.5346443764708511
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.534644376471
|
||
Final 2-norm of the CC vector function: 1.77252585D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.0059834266
|
||
|
||
Total MP2 energy: -198.5326267040
|
||
|
||
Total CC2 energy: -198.5346443765
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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.113
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7374040241 20.0657842188
|
||
2 0.8094017054 22.0249407869
|
||
3 1.0722156138 29.1764710232
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.797240352333063
|
||
@@ 1 2 -197.725242671031651
|
||
@@ 1 3 -197.462428762664189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3741 %
|
||
|
||
Double Excitation Contribution : 2.6259 %
|
||
|
||
||T1||/||T2|| : 6.0895
|
||
|
||
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 | | -0.695455 |
|
||
| 7 7 | 1 1 | 128 | | 0.695455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.051077 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.051077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.197357
|
||
|
||
Printed all double excitations greater than 0.032410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4831 %
|
||
|
||
Double Excitation Contribution : 3.5169 %
|
||
|
||
||T1||/||T2|| : 5.2378
|
||
|
||
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 | | 0.683607 |
|
||
| 7 7 | 1 1 | 128 | | 0.683607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.053779 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.089041 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.196452
|
||
|
||
Printed all double excitations greater than 0.037507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4869 %
|
||
|
||
Double Excitation Contribution : 3.5131 %
|
||
|
||
||T1||/||T2|| : 5.2407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.956171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.043993 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.059062 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.059062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.196456
|
||
|
||
Printed all double excitations greater than 0.037486
|
||
|
||
--------------------------
|
||
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.113
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7018378724 19.0979799991
|
||
2 0.7226732902 19.6649405568
|
||
3 1.0135268753 27.5794692108
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.832806504067833
|
||
@@ 1 2 -197.811971086311360
|
||
@@ 1 3 -197.521117501174473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4123 % / 0.4544 %
|
||
|
||
||T1||/||T2|| : 10.6945
|
||
|
||
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 | | 0.692568 |
|
||
| 7 7 | 1 1 | 128 | | 0.692568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.036480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2911 % / 0.6946 %
|
||
|
||
||T1||/||T2|| : 10.0225
|
||
|
||
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 | | 0.699405 |
|
||
| 7 7 | 1 1 | 128 | | -0.699405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.041887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199012
|
||
|
||
|
||
Printed all double excitations greater than 0.019857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3854 % / 0.7416 %
|
||
|
||
||T1||/||T2|| : 9.3664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.957088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.028366 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.028366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021232
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4693360011 12.7712822483
|
||
2 1.0024714441 27.2786356261
|
||
3 1.0975895890 29.8669320102
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.065308375413309
|
||
@@ 2 2 -197.532172932328649
|
||
@@ 2 3 -197.437054787506554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3209 %
|
||
|
||
Double Excitation Contribution : 3.6791 %
|
||
|
||
||T1||/||T2|| : 5.1167
|
||
|
||
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 | | 0.976928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.039799 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.070403 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.041580 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.041944 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.083190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196286
|
||
|
||
Printed all double excitations greater than 0.038362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1704 %
|
||
|
||
Double Excitation Contribution : 2.8296 %
|
||
|
||
||T1||/||T2|| : 5.8601
|
||
|
||
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 | | 0.887979 |
|
||
| 5 6 | 3 1 | 83 | | -0.384281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.062588 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.047548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.197150
|
||
|
||
Printed all double excitations greater than 0.033643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4035 %
|
||
|
||
Double Excitation Contribution : 3.5965 %
|
||
|
||
||T1||/||T2|| : 5.1773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.959956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | -0.059438 |
|
||
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | -0.055721 |
|
||
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.055820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.196371
|
||
|
||
Printed all double excitations greater than 0.037929
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4551726929 12.3858790282
|
||
2 0.9630985950 26.2072459014
|
||
3 1.0815704045 29.4310278270
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.079471683578987
|
||
@@ 2 2 -197.571545781440960
|
||
@@ 2 3 -197.453073971969502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4048 % / 0.8425 %
|
||
|
||
||T1||/||T2|| : 8.8978
|
||
|
||
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 | | 0.985001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.030883 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.034888 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.037626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198749
|
||
|
||
|
||
Printed all double excitations greater than 0.022337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2535 % / 0.5553 %
|
||
|
||
||T1||/||T2|| : 11.0738
|
||
|
||
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 | | 0.827125 |
|
||
| 5 6 | 3 1 | 83 | | -0.485633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.020976 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.020438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.199189
|
||
|
||
|
||
Printed all double excitations greater than 0.017987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3771 % / 0.7874 %
|
||
|
||
||T1||/||T2|| : 9.2127
|
||
|
||
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 | | 0.335662 |
|
||
| 2 1 | 1 2 | 16 | | 0.850472 |
|
||
| 5 6 | 3 1 | 83 | | 0.347287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | 0.025606 |
|
||
| 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | 0.024252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021582
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4693360011 12.7712822483
|
||
2 1.0024714441 27.2786356261
|
||
3 1.0975895890 29.8669320102
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.065308375413281
|
||
@@ 3 2 -197.532172932328621
|
||
@@ 3 3 -197.437054787506497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3209 %
|
||
|
||
Double Excitation Contribution : 3.6791 %
|
||
|
||
||T1||/||T2|| : 5.1167
|
||
|
||
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 | | 0.976928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.041580 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.041944 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.070403 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.039799 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.083190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196286
|
||
|
||
Printed all double excitations greater than 0.038362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1704 %
|
||
|
||
Double Excitation Contribution : 2.8296 %
|
||
|
||
||T1||/||T2|| : 5.8601
|
||
|
||
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 | | 0.887979 |
|
||
| 5 7 | 3 1 | 91 | | -0.384281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.062588 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.047548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.197150
|
||
|
||
Printed all double excitations greater than 0.033643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4035 %
|
||
|
||
Double Excitation Contribution : 3.5965 %
|
||
|
||
||T1||/||T2|| : 5.1773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.959956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | -0.055721 |
|
||
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | -0.059438 |
|
||
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.055820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.196371
|
||
|
||
Printed all double excitations greater than 0.037929
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4551726929 12.3858790282
|
||
2 0.9630985950 26.2072459014
|
||
3 1.0815704045 29.4310278270
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.079471683578959
|
||
@@ 3 2 -197.571545781440960
|
||
@@ 3 3 -197.453073971969417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4048 % / 0.8425 %
|
||
|
||
||T1||/||T2|| : 8.8978
|
||
|
||
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 | | 0.985001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.034888 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.037626 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.030883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198749
|
||
|
||
|
||
Printed all double excitations greater than 0.022337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2535 % / 0.5553 %
|
||
|
||
||T1||/||T2|| : 11.0738
|
||
|
||
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 | | 0.827125 |
|
||
| 5 7 | 3 1 | 91 | | -0.485633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.020976 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.020438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.199189
|
||
|
||
|
||
Printed all double excitations greater than 0.017987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3771 % / 0.7874 %
|
||
|
||
||T1||/||T2|| : 9.2127
|
||
|
||
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 | | 0.335662 |
|
||
| 3 1 | 1 2 | 16 | | 0.850472 |
|
||
| 5 7 | 3 1 | 91 | | 0.347287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | 0.024252 |
|
||
| 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | 0.025606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021582
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7366902038 20.0463601788
|
||
2 0.7374037750 20.0657774387
|
||
3 1.1858244596 32.2679249766
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.797954172688350
|
||
@@ 4 2 -197.797240601496043
|
||
@@ 4 3 -197.348819916837982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9950 %
|
||
|
||
Double Excitation Contribution : 3.0050 %
|
||
|
||
||T1||/||T2|| : 5.6814
|
||
|
||
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 | | 0.693649 |
|
||
| 7 6 | 1 1 | 55 | | -0.693632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.046433 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.046433 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.046434 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.046433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.196972
|
||
|
||
Printed all double excitations greater than 0.034670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7781 %
|
||
|
||
Double Excitation Contribution : 3.2219 %
|
||
|
||
||T1||/||T2|| : 5.4806
|
||
|
||
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 | | 0.693325 |
|
||
| 7 6 | 1 1 | 55 | | 0.693322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.052903 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.048936 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.052903 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.048936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196752
|
||
|
||
Printed all double excitations greater than 0.035899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9428 %
|
||
|
||
Double Excitation Contribution : 5.0572 %
|
||
|
||
||T1||/||T2|| : 4.3329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.686809 |
|
||
| 3 2 | 1 1 | 17 | | 0.686728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | -0.049220 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | 15856 | -0.045232 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | 17971 | -0.045239 |
|
||
| 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | -0.049228 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.046196 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.046197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.194877
|
||
|
||
Printed all double excitations greater than 0.044977
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7226739287 19.6649579314
|
||
2 0.7369997338 20.0547829181
|
||
3 1.1781338168 32.0586519392
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.811970447807255
|
||
@@ 4 2 -197.797644642706246
|
||
@@ 4 3 -197.356510559689355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2911 % / 0.6946 %
|
||
|
||
||T1||/||T2|| : 10.0226
|
||
|
||
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 | | 0.699402 |
|
||
| 7 6 | 1 1 | 55 | | 0.699408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021937 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.019946 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.021936 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.019946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199012
|
||
|
||
|
||
Printed all double excitations greater than 0.019856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9255 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3036 % / 0.7709 %
|
||
|
||
||T1||/||T2|| : 9.5951
|
||
|
||
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 | | 0.700596 |
|
||
| 7 6 | 1 1 | 55 | | -0.700596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.025465 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.021452 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025465 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
|
||
Printed all double excitations greater than 0.020732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4916 % / 1.1830 %
|
||
|
||
||T1||/||T2|| : 7.6625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.697151 |
|
||
| 3 2 | 1 1 | 17 | | 0.697054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 3 1 1 1 | 83 1 | (-) 83 | 0.006003 |
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | 0.009841 |
|
||
| 8 2 6 1 | 3 1 1 2 | 83 16 | (+) 1823 | -0.013078 |
|
||
| 8 2 6 1 | 5 1 1 2 | 85 16 | (+) 1825 | 0.010689 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 4671 | -0.006329 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | 0.009843 |
|
||
| 3 5 1 6 | 1 11 1 1 | 1 91 | (-) 10441 | -0.006004 |
|
||
| 3 5 1 6 | 1 11 2 1 | 16 91 | (+) 10456 | -0.013080 |
|
||
| 3 5 1 6 | 1 13 2 1 | 16 93 | (+) 10688 | 0.010691 |
|
||
| 4 1 1 1 | 8 1 1 2 | 8 28 | (+) 15732 | 0.005538 |
|
||
| 4 1 1 1 | 5 2 1 2 | 5 29 | (+) 15813 | -0.007095 |
|
||
| 4 1 1 1 | 5 2 1 2 | 5 29 | (-) 15813 | 0.009601 |
|
||
| 4 1 1 1 | 7 2 1 2 | 7 29 | (-) 15815 | 0.007180 |
|
||
| 4 1 1 1 | 5 27 1 2 | 5 54 | (-) 17913 | 0.013086 |
|
||
| 4 1 1 1 | 7 27 1 2 | 7 54 | (-) 17915 | 0.007745 |
|
||
| 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.013690 |
|
||
| 3 1 2 1 | 6 27 1 2 | 22 54 | (-) 17930 | 0.007400 |
|
||
| 2 1 3 1 | 1 1 1 2 | 32 28 | (+) 15756 | -0.008684 |
|
||
| 2 1 3 1 | 1 1 1 2 | 32 28 | (-) 15756 | 0.011972 |
|
||
| 2 1 3 1 | 2 1 1 2 | 33 28 | (+) 15757 | -0.006489 |
|
||
| 2 1 3 1 | 2 1 1 2 | 33 28 | (-) 15757 | 0.006977 |
|
||
| 2 1 3 1 | 5 1 1 2 | 36 28 | (+) 15760 | -0.006574 |
|
||
| 2 1 3 1 | 5 1 1 2 | 36 28 | (-) 15760 | 0.007357 |
|
||
| 2 1 3 1 | 2 2 1 2 | 33 29 | (+) 15841 | -0.008827 |
|
||
| 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | 0.024968 |
|
||
| 2 1 3 1 | 3 2 1 2 | 34 29 | (-) 15842 | -0.010436 |
|
||
| 2 1 3 1 | 7 26 1 2 | 38 53 | (+) 17862 | 0.005538 |
|
||
| 2 1 3 1 | 4 27 1 2 | 35 54 | (+) 17943 | -0.007096 |
|
||
| 2 1 3 1 | 4 27 1 2 | 35 54 | (-) 17943 | 0.009603 |
|
||
| 2 1 3 1 | 6 27 1 2 | 37 54 | (-) 17945 | 0.007182 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.020503 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | 0.022946 |
|
||
| 8 1 5 1 | 3 2 1 2 | 49 29 | (+) 15857 | 0.009598 |
|
||
| 8 1 5 1 | 3 2 1 2 | 49 29 | (-) 15857 | -0.009333 |
|
||
| 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.013687 |
|
||
| 7 1 6 1 | 7 1 1 2 | 61 28 | (-) 15785 | 0.007398 |
|
||
| 7 1 6 1 | 8 26 1 2 | 62 53 | (+) 17886 | -0.008685 |
|
||
| 7 1 6 1 | 8 26 1 2 | 62 53 | (-) 17886 | 0.011974 |
|
||
| 7 1 6 1 | 9 26 1 2 | 63 53 | (+) 17887 | -0.006491 |
|
||
| 7 1 6 1 | 9 26 1 2 | 63 53 | (-) 17887 | 0.006978 |
|
||
| 7 1 6 1 | 12 26 1 2 | 66 53 | (+) 17890 | -0.006576 |
|
||
| 7 1 6 1 | 12 26 1 2 | 66 53 | (-) 17890 | 0.007359 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.020507 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | 0.022948 |
|
||
| 7 1 6 1 | 10 27 1 2 | 64 54 | (+) 17972 | 0.009600 |
|
||
| 7 1 6 1 | 10 27 1 2 | 64 54 | (-) 17972 | -0.009335 |
|
||
| 6 1 7 1 | 5 1 1 2 | 74 28 | (-) 15798 | 0.013084 |
|
||
| 6 1 7 1 | 7 1 1 2 | 76 28 | (+) 15800 | -0.008801 |
|
||
| 6 1 7 1 | 7 1 1 2 | 76 28 | (-) 15800 | 0.007744 |
|
||
| 6 1 7 1 | 9 27 1 2 | 78 54 | (+) 17986 | -0.008828 |
|
||
| 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | 0.024970 |
|
||
| 6 1 7 1 | 10 27 1 2 | 79 54 | (-) 17987 | -0.010438 |
|
||
| 2 2 3 2 | 6 3 1 1 | 37 57 | (+) 18197 | 0.008803 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.012017 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.012022 |
|
||
| 8 1 1 5 | 1 8 1 1 | 1 94 | (-) 46653 | 0.005883 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | 0.009323 |
|
||
| 7 1 2 5 | 9 7 1 1 | 25 93 | (-) 46593 | -0.011870 |
|
||
| 7 1 2 5 | 11 7 1 1 | 27 93 | (-) 46595 | 0.011427 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.019099 |
|
||
| 7 1 2 5 | 9 8 1 1 | 25 94 | (-) 46677 | -0.012938 |
|
||
| 7 1 2 5 | 10 8 1 1 | 26 94 | (-) 46678 | 0.011932 |
|
||
| 7 1 2 5 | 12 8 1 1 | 28 94 | (-) 46680 | -0.006286 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.014808 |
|
||
| 6 1 3 5 | 9 8 1 1 | 40 94 | (+) 46692 | 0.010492 |
|
||
| 6 1 3 5 | 9 8 1 1 | 40 94 | (-) 46692 | -0.011298 |
|
||
| 6 1 3 5 | 10 8 1 1 | 41 94 | (+) 46693 | -0.008956 |
|
||
| 6 1 3 5 | 10 8 1 1 | 41 94 | (-) 46693 | 0.010180 |
|
||
| 6 1 3 5 | 12 8 1 1 | 43 94 | (-) 46695 | -0.005251 |
|
||
| 4 1 5 5 | 5 7 1 1 | 51 93 | (-) 46619 | 0.015156 |
|
||
| 4 1 5 5 | 6 7 1 1 | 52 93 | (-) 46620 | -0.006818 |
|
||
| 3 1 6 5 | 12 7 1 1 | 66 93 | (-) 46634 | 0.012135 |
|
||
| 3 1 6 5 | 13 7 1 1 | 67 93 | (-) 46635 | -0.005500 |
|
||
| 2 1 7 5 | 12 6 1 1 | 81 92 | (-) 46565 | 0.010638 |
|
||
| 2 1 7 5 | 14 6 1 1 | 83 92 | (-) 46567 | -0.005429 |
|
||
| 2 1 7 5 | 12 7 1 1 | 81 93 | (+) 46649 | -0.011322 |
|
||
| 2 1 7 5 | 12 7 1 1 | 81 93 | (-) 46649 | 0.014177 |
|
||
| 8 2 1 6 | 4 6 2 1 | 12 119 | (-) 48764 | 0.012137 |
|
||
| 8 2 1 6 | 5 6 2 1 | 13 119 | (-) 48765 | -0.005501 |
|
||
| 8 2 1 6 | 1 7 1 1 | 1 120 | (-) 48837 | -0.012940 |
|
||
| 8 2 1 6 | 2 7 1 1 | 2 120 | (-) 48838 | 0.011934 |
|
||
| 8 2 1 6 | 4 7 1 1 | 4 120 | (-) 48840 | -0.006287 |
|
||
| 7 2 2 6 | 11 6 1 1 | 27 119 | (-) 48779 | 0.015158 |
|
||
| 7 2 2 6 | 12 6 1 1 | 28 119 | (-) 48780 | -0.006820 |
|
||
| 7 2 2 6 | 3 10 1 1 | 19 123 | (+) 49107 | 0.008957 |
|
||
| 6 2 3 6 | 11 5 1 1 | 42 118 | (-) 48710 | 0.010640 |
|
||
| 6 2 3 6 | 13 5 1 1 | 44 118 | (-) 48712 | -0.005431 |
|
||
| 6 2 3 6 | 11 6 1 1 | 42 119 | (+) 48794 | -0.011323 |
|
||
| 6 2 3 6 | 11 6 1 1 | 42 119 | (-) 48794 | 0.014179 |
|
||
| 6 2 3 6 | 15 6 1 1 | 46 119 | (-) 48798 | 0.005885 |
|
||
| 6 2 3 6 | 13 8 1 1 | 44 121 | (+) 48964 | -0.010495 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | 0.009325 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.014802 |
|
||
| 2 2 7 6 | 1 5 1 1 | 70 118 | (-) 48738 | -0.011873 |
|
||
| 2 2 7 6 | 3 5 1 1 | 72 118 | (-) 48740 | 0.011429 |
|
||
| 2 2 7 6 | 1 6 1 1 | 70 119 | (-) 48822 | -0.011301 |
|
||
| 2 2 7 6 | 2 6 1 1 | 71 119 | (-) 48823 | 0.010182 |
|
||
| 2 2 7 6 | 4 6 1 1 | 73 119 | (-) 48825 | -0.005252 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.019098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198318
|
||
|
||
|
||
Printed all double excitations greater than 0.005176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5237306399 14.2514356657
|
||
2 0.5456549361 14.8480261132
|
||
3 1.0258472945 27.9147248706
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.010913736540402
|
||
@@ 5 2 -197.988989440337775
|
||
@@ 5 3 -197.508797082000228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8784 %
|
||
|
||
Double Excitation Contribution : 3.1216 %
|
||
|
||
||T1||/||T2|| : 5.5709
|
||
|
||
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 | | 0.694340 |
|
||
| 3 7 | 1 1 | 129 | | -0.694340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.039415 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.043108 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.052939 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.043108 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.039415 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.052939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.196854
|
||
|
||
Printed all double excitations greater than 0.035336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5618 %
|
||
|
||
Double Excitation Contribution : 3.4382 %
|
||
|
||
||T1||/||T2|| : 5.2996
|
||
|
||
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 | | 0.693428 |
|
||
| 3 7 | 1 1 | 129 | | 0.693428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.042830 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.043823 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.053829 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.043823 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.042830 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.053829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196532
|
||
|
||
Printed all double excitations greater than 0.037085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0197 %
|
||
|
||
Double Excitation Contribution : 3.9803 %
|
||
|
||
||T1||/||T2|| : 4.9116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.965185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.041294 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.067838 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.067838 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195979
|
||
|
||
Printed all double excitations greater than 0.039902
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4957186589 13.4891908874
|
||
2 0.5143536546 13.9962749152
|
||
3 1.0049130256 27.3450744362
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.038925717570805
|
||
@@ 5 2 -198.020290721869657
|
||
@@ 5 3 -197.529731350908207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3380 % / 0.6216 %
|
||
|
||
||T1||/||T2|| : 10.1591
|
||
|
||
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 | | 0.698347 |
|
||
| 3 7 | 1 1 | 129 | | 0.698347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.022555 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.022555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199038
|
||
|
||
|
||
Printed all double excitations greater than 0.019592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3228 % / 0.7211 %
|
||
|
||
||T1||/||T2|| : 9.7363
|
||
|
||
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 | | -0.700934 |
|
||
| 3 7 | 1 1 | 129 | | 0.700934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.021100 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023068 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021100 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.023068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4750 % / 0.8498 %
|
||
|
||
||T1||/||T2|| : 8.6304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.963329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.028770 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.033095 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.028770 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.033095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4681873086 12.7400247377
|
||
2 0.6242287709 16.9861289210
|
||
3 1.1344460214 30.8698465529
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.066457067829617
|
||
@@ 6 2 -197.910415605530005
|
||
@@ 6 3 -197.400198355104692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8784 %
|
||
|
||
Double Excitation Contribution : 3.1216 %
|
||
|
||
||T1||/||T2|| : 5.5709
|
||
|
||
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 | | 0.965490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.067544 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.055369 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037458 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.037962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.196854
|
||
|
||
Printed all double excitations greater than 0.035336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5537 %
|
||
|
||
Double Excitation Contribution : 3.4463 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | 0.962964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.074442 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.063336 |
|
||
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.038181 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.039277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.196524
|
||
|
||
Printed all double excitations greater than 0.037128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3306 %
|
||
|
||
Double Excitation Contribution : 5.6694 %
|
||
|
||
||T1||/||T2|| : 4.0790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.958249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 7 2 | 14 16 1 1 | 142 46 | 6577 | -0.047879 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.063525 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.050527 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.081896 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.072490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194248
|
||
|
||
Printed all double excitations greater than 0.047621
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4534837196 12.3399197265
|
||
2 0.6214570570 16.9107067480
|
||
3 1.1270720130 30.6691895772
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.081160656889665
|
||
@@ 6 2 -197.913187319471547
|
||
@@ 6 3 -197.407572363502481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3272 % / 0.6976 %
|
||
|
||
||T1||/||T2|| : 9.8276
|
||
|
||
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 | | 0.978720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.030286 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.023838 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.027718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3706 % / 0.8052 %
|
||
|
||
||T1||/||T2|| : 9.1677
|
||
|
||
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 | | 0.978274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.035281 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.028617 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.032006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6465 % / 1.3837 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.974856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.030900 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.040898 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | (+) 20976 | -0.032638 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.036443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197959
|
||
|
||
|
||
Printed all double excitations greater than 0.028497
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4681873086 12.7400247377
|
||
2 0.6242287709 16.9861289210
|
||
3 1.1344460214 30.8698465529
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.066457067829589
|
||
@@ 7 2 -197.910415605529977
|
||
@@ 7 3 -197.400198355104692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8784 %
|
||
|
||
Double Excitation Contribution : 3.1216 %
|
||
|
||
||T1||/||T2|| : 5.5709
|
||
|
||
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 | | 0.965490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037458 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.067544 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.037962 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.055369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.196854
|
||
|
||
Printed all double excitations greater than 0.035336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5537 %
|
||
|
||
Double Excitation Contribution : 3.4463 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | 0.962964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.063336 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.074442 |
|
||
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.038181 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.039277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.196524
|
||
|
||
Printed all double excitations greater than 0.037128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3306 %
|
||
|
||
Double Excitation Contribution : 5.6694 %
|
||
|
||
||T1||/||T2|| : 4.0790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.958249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 21 2 1 | 31 59 | 8325 | -0.047879 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.050527 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.063525 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.072490 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.081896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194248
|
||
|
||
Printed all double excitations greater than 0.047621
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4534837196 12.3399197265
|
||
2 0.6214570570 16.9107067480
|
||
3 1.1270720130 30.6691895772
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.081160656889637
|
||
@@ 7 2 -197.913187319471490
|
||
@@ 7 3 -197.407572363502481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3272 % / 0.6976 %
|
||
|
||
||T1||/||T2|| : 9.8276
|
||
|
||
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 | | 0.978720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.023838 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.030286 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.027718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3706 % / 0.8052 %
|
||
|
||
||T1||/||T2|| : 9.1677
|
||
|
||
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 | | 0.978274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.028617 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.032006 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.035281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6465 % / 1.3837 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.974856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.030900 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | (+) 31841 | -0.032638 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.036443 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.040898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197959
|
||
|
||
|
||
Printed all double excitations greater than 0.028497
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
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 0.5237302827 14.2514259447
|
||
2 0.5279889404 14.3673099171
|
||
3 1.4006035716 38.1123619130
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.010914093779860
|
||
@@ 8 2 -198.006655436024005
|
||
@@ 8 3 -197.134040804857733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8784 %
|
||
|
||
Double Excitation Contribution : 3.1216 %
|
||
|
||
||T1||/||T2|| : 5.5709
|
||
|
||
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 | | 0.694350 |
|
||
| 3 6 | 1 1 | 55 | | 0.694330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.048076 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.044282 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.048077 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.044282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.196854
|
||
|
||
Printed all double excitations greater than 0.035336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9596 %
|
||
|
||
Double Excitation Contribution : 3.0404 %
|
||
|
||
||T1||/||T2|| : 5.6472
|
||
|
||
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 | | -0.694511 |
|
||
| 3 6 | 1 1 | 55 | | 0.694542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.048064 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.042485 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.048061 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.042483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.196936
|
||
|
||
Printed all double excitations greater than 0.034873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8625 %
|
||
|
||
Double Excitation Contribution : 5.1375 %
|
||
|
||
||T1||/||T2|| : 4.2970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | -0.686490 |
|
||
| 7 2 | 1 1 | 17 | | -0.686559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | 0.053814 |
|
||
| 4 1 5 1 | 2 2 1 2 | 48 29 | 41324 | 0.049649 |
|
||
| 3 1 6 1 | 9 27 1 2 | 63 54 | 43439 | 0.049645 |
|
||
| 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | 0.053810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.194795
|
||
|
||
Printed all double excitations greater than 0.045332
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
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 0.5143531836 13.9962620990
|
||
2 0.5292764981 14.4023461433
|
||
3 1.3930759434 37.9075247289
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.020291192853449
|
||
@@ 8 2 -198.005367878365263
|
||
@@ 8 3 -197.141568433093482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3228 % / 0.7211 %
|
||
|
||
||T1||/||T2|| : 9.7363
|
||
|
||
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 | | 0.700934 |
|
||
| 3 6 | 1 1 | 55 | | 0.700934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023040 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.021129 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.023040 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.021129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3412 % / 0.7661 %
|
||
|
||
||T1||/||T2|| : 9.4504
|
||
|
||
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 | | -0.701459 |
|
||
| 3 6 | 1 1 | 55 | | 0.701459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023401 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.022371 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.023401 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.022371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4925 % / 1.2111 %
|
||
|
||
||T1||/||T2|| : 7.5960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | -0.697820 |
|
||
| 7 2 | 1 1 | 17 | | -0.697820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | 0.010587 |
|
||
| 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | 0.010587 |
|
||
| 1 4 5 1 | 19 3 1 1 | 105 3 | (-) 391 | -0.005389 |
|
||
| 2 4 6 1 | 7 3 1 1 | 120 3 | (-) 406 | -0.005389 |
|
||
| 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | -0.012993 |
|
||
| 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | -0.011729 |
|
||
| 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | -0.012993 |
|
||
| 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | -0.011729 |
|
||
| 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | 0.010688 |
|
||
| 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | 0.011401 |
|
||
| 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | 0.010688 |
|
||
| 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | 0.011401 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.009785 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.009341 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.009785 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.009341 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | -0.009288 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | 0.013419 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 34 | (-) 4774 | 0.010354 |
|
||
| 5 2 1 3 | 13 12 1 1 | 13 43 | (-) 6019 | 0.010354 |
|
||
| 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | 0.013419 |
|
||
| 1 2 5 3 | 11 12 1 1 | 97 43 | (-) 6103 | -0.005582 |
|
||
| 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | -0.006913 |
|
||
| 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | -0.006913 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.014408 |
|
||
| 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | -0.007769 |
|
||
| 3 2 7 3 | 11 3 1 1 | 139 34 | (-) 4858 | -0.005582 |
|
||
| 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | 0.011338 |
|
||
| 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | 0.014258 |
|
||
| 5 8 1 5 | 8 8 2 1 | 36 54 | (-) 7615 | 0.005915 |
|
||
| 5 8 1 5 | 23 8 2 1 | 51 54 | (-) 7630 | 0.005915 |
|
||
| 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | 0.011338 |
|
||
| 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | 0.014258 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.005243 |
|
||
| 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | -0.012861 |
|
||
| 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | 0.008911 |
|
||
| 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | 0.010163 |
|
||
| 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | -0.010763 |
|
||
| 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | -0.011156 |
|
||
| 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | 0.021924 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.017505 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | 0.017561 |
|
||
| 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | 0.011945 |
|
||
| 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | -0.006247 |
|
||
| 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | -0.011156 |
|
||
| 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | -0.012861 |
|
||
| 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | -0.006247 |
|
||
| 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | 0.017561 |
|
||
| 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | 0.021924 |
|
||
| 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | 0.010163 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.005243 |
|
||
| 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | 0.011945 |
|
||
| 1 3 6 1 | 10 1 1 1 | 91 1 | (-) 12103 | -0.006088 |
|
||
| 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | -0.007714 |
|
||
| 4 2 6 1 | 2 1 1 1 | 83 1 | (-) 25551 | -0.006088 |
|
||
| 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | -0.007714 |
|
||
| 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | -0.010304 |
|
||
| 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | -0.008244 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | 0.014408 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | -0.013758 |
|
||
| 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | 0.007769 |
|
||
| 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | -0.006722 |
|
||
| 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | -0.014979 |
|
||
| 7 1 2 1 | 5 27 1 2 | 21 54 | (-) 43397 | -0.005403 |
|
||
| 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | -0.006895 |
|
||
| 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | 0.009965 |
|
||
| 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | -0.011426 |
|
||
| 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | 0.006616 |
|
||
| 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | -0.008616 |
|
||
| 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | 0.007029 |
|
||
| 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | -0.007568 |
|
||
| 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | -0.024128 |
|
||
| 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | 0.010729 |
|
||
| 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | -0.010304 |
|
||
| 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | -0.008244 |
|
||
| 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | -0.022015 |
|
||
| 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | -0.011606 |
|
||
| 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | 0.009548 |
|
||
| 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | -0.014979 |
|
||
| 3 1 6 1 | 6 1 1 2 | 60 28 | (-) 41252 | -0.005403 |
|
||
| 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | -0.006895 |
|
||
| 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | 0.009965 |
|
||
| 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | -0.011426 |
|
||
| 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | 0.006616 |
|
||
| 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | -0.008616 |
|
||
| 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | 0.007029 |
|
||
| 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | -0.007568 |
|
||
| 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | -0.022015 |
|
||
| 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | -0.011606 |
|
||
| 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | 0.009548 |
|
||
| 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | -0.013758 |
|
||
| 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | -0.006722 |
|
||
| 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | 0.009288 |
|
||
| 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | -0.024128 |
|
||
| 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | 0.010729 |
|
||
| 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | -0.008911 |
|
||
| 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | 0.010763 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.017505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198289
|
||
|
||
|
||
Printed all double excitations greater than 0.005221
|
||
|
||
|
||
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 : -198.5346443764708511
|
||
Iter. 1: Coupled cluster CCSD energy : -198.5313219029117988
|
||
Iter. 2: Coupled cluster CCSD energy : -198.5355659216690469
|
||
Iter. 3: Coupled cluster CCSD energy : -198.5360555744480848
|
||
Iter. 4: Coupled cluster CCSD energy : -198.5360232360463897
|
||
Iter. 5: Coupled cluster CCSD energy : -198.5360371941178528
|
||
Iter. 6: Coupled cluster CCSD energy : -198.5360366644846408
|
||
Iter. 7: Coupled cluster CCSD energy : -198.5360363618192423
|
||
Iter. 8: Coupled cluster CCSD energy : -198.5360363305540261
|
||
Iter. 9: Coupled cluster CCSD energy : -198.5360363134910244
|
||
Iter. 10: Coupled cluster CCSD energy : -198.5360363109750210
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.536036310975
|
||
Final 2-norm of the CC vector function: 1.60667551D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.0059834266
|
||
|
||
Total RSTAR energy: -198.5346443765
|
||
|
||
Total CCSD energy: -198.5360363110
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.7417327584 20.1835750704
|
||
2 0.8234324443 22.4067366123
|
||
3 1.0797284326 29.3809052210
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.794303552556812
|
||
@@ 1 2 -197.712603866691552
|
||
@@ 1 3 -197.456307878407415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3605 %
|
||
|
||
Double Excitation Contribution : 2.6395 %
|
||
|
||
||T1||/||T2|| : 6.0734
|
||
|
||
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 | | -0.694909 |
|
||
| 7 7 | 1 1 | 128 | | 0.694909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.050937 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.050937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.197343
|
||
|
||
Printed all double excitations greater than 0.032493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9149 %
|
||
|
||
Double Excitation Contribution : 3.0851 %
|
||
|
||
||T1||/||T2|| : 5.6048
|
||
|
||
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 | | 0.682538 |
|
||
| 7 7 | 1 1 | 128 | | 0.682538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.049710 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.074620 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.049710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.196891
|
||
|
||
Printed all double excitations greater than 0.035129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3406 %
|
||
|
||
Double Excitation Contribution : 3.6594 %
|
||
|
||
||T1||/||T2|| : 5.1310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.947887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.043595 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.051108 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.051108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.196306
|
||
|
||
Printed all double excitations greater than 0.038259
|
||
|
||
--------------------------
|
||
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 0.7050150683 19.1844358979
|
||
2 0.7268664711 19.7790428154
|
||
3 1.0174636155 27.6865933598
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.831021242653435
|
||
@@ 1 2 -197.809169839838660
|
||
@@ 1 3 -197.518572695521271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3615 % / 0.4161 %
|
||
|
||
||T1||/||T2|| : 11.2956
|
||
|
||
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 | | 0.691747 |
|
||
| 7 7 | 1 1 | 128 | | 0.691747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.033349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.199221
|
||
|
||
|
||
Printed all double excitations greater than 0.017637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2238 % / 0.6733 %
|
||
|
||
||T1||/||T2|| : 10.5108
|
||
|
||
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 | | 0.699079 |
|
||
| 7 7 | 1 1 | 128 | | -0.699079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.039941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3033 % / 0.7476 %
|
||
|
||
||T1||/||T2|| : 9.7035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.953083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.025912 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.025912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.198946
|
||
|
||
|
||
Printed all double excitations greater than 0.020503
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4798410150 13.0571382195
|
||
2 1.0055037608 27.3611491586
|
||
3 1.1025141029 30.0009348520
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.056195295952165
|
||
@@ 2 2 -197.530532550216378
|
||
@@ 2 3 -197.433522208035896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6812 %
|
||
|
||
Double Excitation Contribution : 3.3188 %
|
||
|
||
||T1||/||T2|| : 5.3974
|
||
|
||
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 | | 0.977996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.037310 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.060362 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.038057 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.043565 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.077201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.196653
|
||
|
||
Printed all double excitations greater than 0.036435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0172 %
|
||
|
||
Double Excitation Contribution : 2.9828 %
|
||
|
||
||T1||/||T2|| : 5.7031
|
||
|
||
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 | | 0.875449 |
|
||
| 5 6 | 3 1 | 83 | | -0.402082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.059943 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.040659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
Printed all double excitations greater than 0.034542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1791 %
|
||
|
||
Double Excitation Contribution : 3.8209 %
|
||
|
||
||T1||/||T2|| : 5.0172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.951816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | -0.053131 |
|
||
| 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | -0.048501 |
|
||
| 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.056210 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.044917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.196142
|
||
|
||
Printed all double excitations greater than 0.039094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4647222158 12.6457347640
|
||
2 0.9638623746 26.2280294011
|
||
3 1.0849469168 29.5229074003
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.071314095212699
|
||
@@ 2 2 -197.572173936361054
|
||
@@ 2 3 -197.451089394182674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9558 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2925 % / 0.7517 %
|
||
|
||
||T1||/||T2|| : 9.7348
|
||
|
||
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 | | 0.984838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.024943 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.030607 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.034850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2067 % / 0.6032 %
|
||
|
||
||T1||/||T2|| : 11.0665
|
||
|
||
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 | | 0.812621 |
|
||
| 5 6 | 3 1 | 83 | | -0.503911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.020651 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.018090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
|
||
Printed all single excitations greater than 0.199188
|
||
|
||
|
||
Printed all double excitations greater than 0.017999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 0.8379 %
|
||
|
||
||T1||/||T2|| : 9.3372
|
||
|
||
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 | | 0.354773 |
|
||
| 2 1 | 1 2 | 16 | | 0.833002 |
|
||
| 5 6 | 3 1 | 83 | | 0.361094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | 0.022559 |
|
||
| 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | 0.021526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198863
|
||
|
||
|
||
Printed all double excitations greater than 0.021298
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4798410150 13.0571382195
|
||
2 1.0055037608 27.3611491586
|
||
3 1.1025141029 30.0009348520
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.056195295952193
|
||
@@ 3 2 -197.530532550216407
|
||
@@ 3 3 -197.433522208035811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6812 %
|
||
|
||
Double Excitation Contribution : 3.3188 %
|
||
|
||
||T1||/||T2|| : 5.3974
|
||
|
||
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 | | 0.977996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.038057 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.043565 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.060362 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.037310 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.077201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.196653
|
||
|
||
Printed all double excitations greater than 0.036435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0172 %
|
||
|
||
Double Excitation Contribution : 2.9828 %
|
||
|
||
||T1||/||T2|| : 5.7031
|
||
|
||
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 | | 0.875449 |
|
||
| 5 7 | 3 1 | 91 | | -0.402082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.059943 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.040659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
Printed all double excitations greater than 0.034542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1791 %
|
||
|
||
Double Excitation Contribution : 3.8209 %
|
||
|
||
||T1||/||T2|| : 5.0172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.951816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | -0.048501 |
|
||
| 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | -0.053131 |
|
||
| 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | -0.056210 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.044917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.196142
|
||
|
||
Printed all double excitations greater than 0.039094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4647222158 12.6457347640
|
||
2 0.9638623746 26.2280294011
|
||
3 1.0849469168 29.5229074003
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.071314095212728
|
||
@@ 3 2 -197.572173936361082
|
||
@@ 3 3 -197.451089394182617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9558 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2925 % / 0.7517 %
|
||
|
||
||T1||/||T2|| : 9.7348
|
||
|
||
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 | | 0.984838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.030607 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.034850 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.024943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2067 % / 0.6032 %
|
||
|
||
||T1||/||T2|| : 11.0665
|
||
|
||
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 | | 0.812621 |
|
||
| 5 7 | 3 1 | 91 | | -0.503911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.020651 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.018090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
|
||
Printed all single excitations greater than 0.199188
|
||
|
||
|
||
Printed all double excitations greater than 0.017999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 0.8379 %
|
||
|
||
||T1||/||T2|| : 9.3372
|
||
|
||
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 | | 0.354773 |
|
||
| 3 1 | 1 2 | 16 | | 0.833002 |
|
||
| 5 7 | 3 1 | 91 | | 0.361094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | 0.021526 |
|
||
| 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | 0.022559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198863
|
||
|
||
|
||
Printed all double excitations greater than 0.021298
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7413717492 20.1737515088
|
||
2 0.7417323337 20.1835635138
|
||
3 1.1908579113 32.4048921651
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.794664561815921
|
||
@@ 4 2 -197.794303977256391
|
||
@@ 4 3 -197.345178399630583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0499 %
|
||
|
||
Double Excitation Contribution : 2.9501 %
|
||
|
||
||T1||/||T2|| : 5.7356
|
||
|
||
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 | | 0.693312 |
|
||
| 7 6 | 1 1 | 55 | | -0.693314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.045735 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.045735 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.045735 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.045735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.197028
|
||
|
||
Printed all double excitations greater than 0.034352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7755 %
|
||
|
||
Double Excitation Contribution : 3.2245 %
|
||
|
||
||T1||/||T2|| : 5.4784
|
||
|
||
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 | | 0.692819 |
|
||
| 7 6 | 1 1 | 55 | | 0.692817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.053699 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.047872 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.053699 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.047872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196749
|
||
|
||
Printed all double excitations greater than 0.035914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9699 %
|
||
|
||
Double Excitation Contribution : 7.0301 %
|
||
|
||
||T1||/||T2|| : 3.6366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.678978 |
|
||
| 3 2 | 1 1 | 17 | | 0.678977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.081920 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.073180 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.073180 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.081920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.192842
|
||
|
||
Printed all double excitations greater than 0.053029
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7268688278 19.7791069443
|
||
2 0.7413254479 20.1724915877
|
||
3 1.1848388387 32.2411048676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.809167483146609
|
||
@@ 4 2 -197.794710863064097
|
||
@@ 4 3 -197.351197472242831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2237 % / 0.6733 %
|
||
|
||
||T1||/||T2|| : 10.5110
|
||
|
||
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 | | 0.699078 |
|
||
| 7 6 | 1 1 | 55 | | 0.699079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.021725 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.021725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2307 % / 0.7565 %
|
||
|
||
||T1||/||T2|| : 10.0149
|
||
|
||
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 | | 0.700354 |
|
||
| 7 6 | 1 1 | 55 | | -0.700354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.025733 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199010
|
||
|
||
|
||
Printed all double excitations greater than 0.019871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3575 % / 1.3518 %
|
||
|
||
||T1||/||T2|| : 7.5831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.696131 |
|
||
| 3 2 | 1 1 | 17 | | 0.696114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.035670 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.035671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198283
|
||
|
||
|
||
Printed all double excitations greater than 0.026148
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5290547795 14.3963128744
|
||
2 0.5535765243 15.0635834919
|
||
3 1.0370552236 28.2197081369
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.006981531427954
|
||
@@ 5 2 -197.982459786691663
|
||
@@ 5 3 -197.498981087354679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9401 %
|
||
|
||
Double Excitation Contribution : 3.0599 %
|
||
|
||
||T1||/||T2|| : 5.6285
|
||
|
||
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 | | 0.694337 |
|
||
| 3 7 | 1 1 | 129 | | -0.694337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.042250 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.054671 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.042250 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.054671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.196916
|
||
|
||
Printed all double excitations greater than 0.034985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7436 %
|
||
|
||
Double Excitation Contribution : 3.2564 %
|
||
|
||
||T1||/||T2|| : 5.4506
|
||
|
||
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 | | 0.693963 |
|
||
| 3 7 | 1 1 | 129 | | 0.693963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.039134 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.041867 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.053731 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.041867 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.039134 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.053731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196717
|
||
|
||
Printed all double excitations greater than 0.036091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2145 %
|
||
|
||
Double Excitation Contribution : 3.7855 %
|
||
|
||
||T1||/||T2|| : 5.0415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.962934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.056917 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.056917 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.196178
|
||
|
||
Printed all double excitations greater than 0.038913
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4997026054 13.5975995853
|
||
2 0.5194543777 14.1350726519
|
||
3 1.0134239660 27.5766689063
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.036333705608826
|
||
@@ 5 2 -198.016581933247437
|
||
@@ 5 3 -197.522612344979905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2725 % / 0.5921 %
|
||
|
||
||T1||/||T2|| : 10.7080
|
||
|
||
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 | | 0.698217 |
|
||
| 3 7 | 1 1 | 129 | | 0.698217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.022093 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.022093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.199134
|
||
|
||
|
||
Printed all double excitations greater than 0.018597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2430 % / 0.6966 %
|
||
|
||
||T1||/||T2|| : 10.2681
|
||
|
||
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 | | -0.701028 |
|
||
| 3 7 | 1 1 | 129 | | 0.701028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.020650 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.022296 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.020650 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.022296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3438 % / 0.8002 %
|
||
|
||
||T1||/||T2|| : 9.2957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.958869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.023511 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.028544 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.023511 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.028544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.198853
|
||
|
||
|
||
Printed all double excitations greater than 0.021392
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4731245005 12.8743725631
|
||
2 0.6312712342 17.1777640946
|
||
3 1.1473101306 31.2198967722
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.062911810445286
|
||
@@ 6 2 -197.904765076771668
|
||
@@ 6 3 -197.388726180358418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8843 %
|
||
|
||
Double Excitation Contribution : 3.1157 %
|
||
|
||
||T1||/||T2|| : 5.5763
|
||
|
||
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 | | 0.963941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.068363 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.050940 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.039408 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.036577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
Printed all double excitations greater than 0.035303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7309 %
|
||
|
||
Double Excitation Contribution : 3.2691 %
|
||
|
||
||T1||/||T2|| : 5.4396
|
||
|
||
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 | | 0.961839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.072243 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.056484 |
|
||
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.036419 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.036700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.196704
|
||
|
||
Printed all double excitations greater than 0.036161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7664 %
|
||
|
||
Double Excitation Contribution : 6.2336 %
|
||
|
||
||T1||/||T2|| : 3.8784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.949754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.107842 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.066359 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.072463 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.059878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.193666
|
||
|
||
Printed all double excitations greater than 0.049934
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4579845014 12.4623922306
|
||
2 0.6278776926 17.0854211300
|
||
3 1.1390903284 30.9962245769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.078051809544547
|
||
@@ 6 2 -197.908158618383027
|
||
@@ 6 3 -197.396945982538114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2574 % / 0.6849 %
|
||
|
||
||T1||/||T2|| : 10.2527
|
||
|
||
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 | | 0.977846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.030613 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.020374 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199055
|
||
|
||
|
||
Printed all double excitations greater than 0.019415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2772 % / 0.7604 %
|
||
|
||
||T1||/||T2|| : 9.7663
|
||
|
||
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 | | 0.977307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.033807 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.023538 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.028958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4777 % / 1.5502 %
|
||
|
||
||T1||/||T2|| : 6.9507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.971424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.052978 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.035377 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.037549 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.030740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.197962
|
||
|
||
|
||
Printed all double excitations greater than 0.028481
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4731245005 12.8743725631
|
||
2 0.6312712342 17.1777640946
|
||
3 1.1473101306 31.2198967722
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.062911810445286
|
||
@@ 7 2 -197.904765076771668
|
||
@@ 7 3 -197.388726180358447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8843 %
|
||
|
||
Double Excitation Contribution : 3.1157 %
|
||
|
||
||T1||/||T2|| : 5.5763
|
||
|
||
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 | | 0.963941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.039408 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.068363 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.036577 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.050940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
Printed all double excitations greater than 0.035303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7309 %
|
||
|
||
Double Excitation Contribution : 3.2691 %
|
||
|
||
||T1||/||T2|| : 5.4396
|
||
|
||
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 | | 0.961839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.056484 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.072243 |
|
||
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.036419 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.036700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.196704
|
||
|
||
Printed all double excitations greater than 0.036161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7664 %
|
||
|
||
Double Excitation Contribution : 6.2336 %
|
||
|
||
||T1||/||T2|| : 3.8784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.949754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.066359 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.107842 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.059878 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.072463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.193666
|
||
|
||
Printed all double excitations greater than 0.049934
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4579845014 12.4623922306
|
||
2 0.6278776926 17.0854211300
|
||
3 1.1390903284 30.9962245769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.078051809544547
|
||
@@ 7 2 -197.908158618383055
|
||
@@ 7 3 -197.396945982538114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2574 % / 0.6849 %
|
||
|
||
||T1||/||T2|| : 10.2527
|
||
|
||
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 | | 0.977846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.020374 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.030613 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199055
|
||
|
||
|
||
Printed all double excitations greater than 0.019415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9624 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2772 % / 0.7604 %
|
||
|
||
||T1||/||T2|| : 9.7663
|
||
|
||
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 | | 0.977307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.023538 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.028958 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.033807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4777 % / 1.5502 %
|
||
|
||
||T1||/||T2|| : 6.9507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.971424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.035377 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.052978 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.030740 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.037549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.197962
|
||
|
||
|
||
Printed all double excitations greater than 0.028481
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5290548535 14.3963148856
|
||
2 0.5335946480 14.5198489795
|
||
3 1.3656581734 37.1614492564
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.006981457516588
|
||
@@ 8 2 -198.002441662959967
|
||
@@ 8 3 -197.170378137553541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9401 %
|
||
|
||
Double Excitation Contribution : 3.0599 %
|
||
|
||
||T1||/||T2|| : 5.6286
|
||
|
||
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 | | 0.694337 |
|
||
| 3 6 | 1 1 | 55 | | 0.694337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.047988 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.041111 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.047988 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.041111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196916
|
||
|
||
Printed all double excitations greater than 0.034985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0634 %
|
||
|
||
Double Excitation Contribution : 2.9366 %
|
||
|
||
||T1||/||T2|| : 5.7492
|
||
|
||
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 | | -0.694666 |
|
||
| 3 6 | 1 1 | 55 | | 0.694666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.047751 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.039312 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.047751 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.039312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.197042
|
||
|
||
Printed all double excitations greater than 0.034273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3341 %
|
||
|
||
Double Excitation Contribution : 99.6659 %
|
||
|
||
||T1||/||T2|| : 0.0579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | 0.038055 |
|
||
| 7 2 | 1 1 | 17 | | 0.038109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.607489 |
|
||
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | -0.258125 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.608247 |
|
||
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | -0.258246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9355
|
||
|
||
Printed all single excitations greater than 0.011561
|
||
|
||
Printed all double excitations greater than 0.199666
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5194531636 14.1350396138
|
||
2 0.5348281650 14.5534146845
|
||
3 1.3444949765 36.5855693726
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.016583147375172
|
||
@@ 8 2 -198.001208145959396
|
||
@@ 8 3 -197.191541334523123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2430 % / 0.6966 %
|
||
|
||
||T1||/||T2|| : 10.2680
|
||
|
||
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 | | 0.701028 |
|
||
| 3 6 | 1 1 | 55 | | 0.701028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.022964 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.019981 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.022964 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.019981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2584 % / 0.7366 %
|
||
|
||
||T1||/||T2|| : 9.9753
|
||
|
||
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 | | -0.701617 |
|
||
| 3 6 | 1 1 | 55 | | 0.701617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.023027 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.020732 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.023027 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.020732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.199003
|
||
|
||
|
||
Printed all double excitations greater than 0.019950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0964 % / 99.6051 %
|
||
|
||
||T1||/||T2|| : 0.0547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | 0.037674 |
|
||
| 7 2 | 1 1 | 17 | | 0.037674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.664243 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.664243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
|
||
Printed all single excitations greater than 0.010927
|
||
|
||
|
||
Printed all double excitations greater than 0.199701
|
||
|
||
|
||
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 : -198.5360363109750210
|
||
Iter. 1: Coupled cluster CC3 energy : -198.5483697548298210
|
||
Iter. 2: Coupled cluster CC3 energy : -198.5481424461254960
|
||
Iter. 3: Coupled cluster CC3 energy : -198.5482550531098127
|
||
Iter. 4: Coupled cluster CC3 energy : -198.5482827352368247
|
||
Iter. 5: Coupled cluster CC3 energy : -198.5482788501203970
|
||
Iter. 6: Coupled cluster CC3 energy : -198.5482787489689542
|
||
Iter. 7: Coupled cluster CC3 energy : -198.5482788587919742
|
||
Iter. 8: Coupled cluster CC3 energy : -198.5482788529887728
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.548278852989
|
||
Final 2-norm of the CC vector function: 3.09166176D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.0059834266
|
||
|
||
Total RSTAR energy: -198.5360363110
|
||
|
||
Total CC3 energy: -198.5482788530
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 1.079728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7437342573 20.2380386265
|
||
2 0.8243844928 22.4326431715
|
||
3 1.0702690349 29.1235019166
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.804544595650896
|
||
@@ 1 2 -197.723894360146630
|
||
@@ 1 3 -197.478009818093682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6518 %
|
||
|
||
Double Excitation Contribution : 3.3482 %
|
||
|
||
||T1||/||T2|| : 5.3728
|
||
|
||
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 | | -0.692332 |
|
||
| 7 7 | 1 1 | 128 | | 0.692332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.062845 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.062845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196623
|
||
|
||
Printed all double excitations greater than 0.036596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6884 %
|
||
|
||
Double Excitation Contribution : 4.3116 %
|
||
|
||
||T1||/||T2|| : 4.7110
|
||
|
||
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 | | 0.678199 |
|
||
| 7 7 | 1 1 | 128 | | 0.678199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.063732 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.101112 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.063732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.195641
|
||
|
||
Printed all double excitations greater than 0.041529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.8543 %
|
||
|
||
Double Excitation Contribution : 24.1457 %
|
||
|
||
||T1||/||T2|| : 1.7724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.838457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.275081 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.275081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9243
|
||
|
||
Printed all single excitations greater than 0.174189
|
||
|
||
Printed all double excitations greater than 0.098277
|
||
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= 1.070269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.743722 20.237707
|
||
2 0.824362 22.432029
|
||
3 1.070462 29.128762
|
||
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= 1.070462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.743723 20.237720
|
||
2 0.824363 22.432052
|
||
3 1.070460 29.128705
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.477818596557881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6539 %
|
||
|
||
Double Excitation Contribution : 3.3461 %
|
||
|
||
||T1||/||T2|| : 5.3745
|
||
|
||
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 | | -0.692340 |
|
||
| 7 7 | 1 1 | 128 | | 0.692340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.062813 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.062813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196625
|
||
|
||
Printed all double excitations greater than 0.036585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6930 %
|
||
|
||
Double Excitation Contribution : 4.3070 %
|
||
|
||
||T1||/||T2|| : 4.7136
|
||
|
||
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 | | 0.678219 |
|
||
| 7 7 | 1 1 | 128 | | 0.678219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.063683 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.101022 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.063683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.195646
|
||
|
||
Printed all double excitations greater than 0.041507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.4587 %
|
||
|
||
Double Excitation Contribution : 23.5413 %
|
||
|
||
||T1||/||T2|| : 1.8022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.841869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.270924 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.270924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9250
|
||
|
||
Printed all single excitations greater than 0.174881
|
||
|
||
Printed all double excitations greater than 0.097039
|
||
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= 0.824363
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.743398 20.228877
|
||
2 0.823787 22.416374
|
||
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= 0.823787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.743396 20.228842
|
||
2 0.823784 22.416316
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.724494367117842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7075 %
|
||
|
||
Double Excitation Contribution : 3.2925 %
|
||
|
||
||T1||/||T2|| : 5.4196
|
||
|
||
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 | | -0.692534 |
|
||
| 7 7 | 1 1 | 128 | | 0.692534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.061815 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.061815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196680
|
||
|
||
Printed all double excitations greater than 0.036290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8043 %
|
||
|
||
Double Excitation Contribution : 4.1957 %
|
||
|
||
||T1||/||T2|| : 4.7785
|
||
|
||
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 | | 0.678718 |
|
||
| 7 7 | 1 1 | 128 | | 0.678718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.062412 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.098435 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.062412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.195759
|
||
|
||
Printed all double excitations greater than 0.040967
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.743396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.743302 20.226271
|
||
|
||
Converged root to diff. 0.000095 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.804977052641362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7231 %
|
||
|
||
Double Excitation Contribution : 3.2769 %
|
||
|
||
||T1||/||T2|| : 5.4329
|
||
|
||
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 | | -0.692591 |
|
||
| 7 7 | 1 1 | 128 | | 0.692591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.061532 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.061532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196696
|
||
|
||
Printed all double excitations greater than 0.036204
|
||
|
||
--------------------------
|
||
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= 1.017464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7087844107 19.2870049224
|
||
2 0.7297080699 19.8563666498
|
||
3 1.0184526831 27.7135072585
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.839494442260502
|
||
@@ 1 2 -197.818570783138739
|
||
@@ 1 3 -197.529826169926110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5030 % / 0.4951 %
|
||
|
||
||T1||/||T2|| : 9.9596
|
||
|
||
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 | | 0.691102 |
|
||
| 7 7 | 1 1 | 128 | | 0.691102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.043436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198999
|
||
|
||
|
||
Printed all double excitations greater than 0.019981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2810 % / 0.8818 %
|
||
|
||
||T1||/||T2|| : 9.2195
|
||
|
||
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 | | 0.698103 |
|
||
| 7 7 | 1 1 | 128 | | -0.698103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.051094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198834
|
||
|
||
|
||
Printed all double excitations greater than 0.021567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4324 % / 0.9959 %
|
||
|
||
||T1||/||T2|| : 8.3073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.951877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | -0.024261 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.033350 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | -0.024261 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.033350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.198567
|
||
|
||
|
||
Printed all double excitations greater than 0.023903
|
||
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= 1.018453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.708788 19.287099
|
||
2 0.729712 19.856462
|
||
3 1.018456 27.713604
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.529822612094790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5030 % / 0.4951 %
|
||
|
||
||T1||/||T2|| : 9.9596
|
||
|
||
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 | | 0.691102 |
|
||
| 7 7 | 1 1 | 128 | | 0.691102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.043436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198999
|
||
|
||
|
||
Printed all double excitations greater than 0.019981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2810 % / 0.8818 %
|
||
|
||
||T1||/||T2|| : 9.2195
|
||
|
||
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 | | 0.698103 |
|
||
| 7 7 | 1 1 | 128 | | -0.698103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.051094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198834
|
||
|
||
|
||
Printed all double excitations greater than 0.021567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4324 % / 0.9959 %
|
||
|
||
||T1||/||T2|| : 8.3073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.951877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | -0.024261 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.033350 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | -0.024261 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.033350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.198567
|
||
|
||
|
||
Printed all double excitations greater than 0.023903
|
||
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= 0.729712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.708269 19.272981
|
||
2 0.729258 19.844117
|
||
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= 0.729258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.708268 19.272945
|
||
2 0.729257 19.844080
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.819022297932008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4890 % / 0.4896 %
|
||
|
||
||T1||/||T2|| : 10.0588
|
||
|
||
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 | | 0.691169 |
|
||
| 7 7 | 1 1 | 128 | | 0.691169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.042407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.199019
|
||
|
||
|
||
Printed all double excitations greater than 0.019786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2766 % / 0.8628 %
|
||
|
||
||T1||/||T2|| : 9.3145
|
||
|
||
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 | | 0.698189 |
|
||
| 7 7 | 1 1 | 128 | | -0.698189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.049997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021349
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.708268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.708240 19.272184
|
||
|
||
Converged root to diff. 0.000028 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.840039115319797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4883 % / 0.4891 %
|
||
|
||
||T1||/||T2|| : 10.0653
|
||
|
||
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 | | 0.691173 |
|
||
| 7 7 | 1 1 | 128 | | 0.691173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.042358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.199020
|
||
|
||
|
||
Printed all double excitations greater than 0.019773
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.102514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4824817807 13.1289971098
|
||
2 1.0057838686 27.3687712817
|
||
3 1.0784880715 29.3471532782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.065797072256515
|
||
@@ 2 2 -197.542494984351464
|
||
@@ 2 3 -197.469790781533447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3120 %
|
||
|
||
Double Excitation Contribution : 4.6880 %
|
||
|
||
||T1||/||T2|| : 4.5090
|
||
|
||
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 | | 0.970893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046923 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.083965 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.046297 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051551 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.101529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195256
|
||
|
||
Printed all double excitations greater than 0.043303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8787 %
|
||
|
||
Double Excitation Contribution : 4.1213 %
|
||
|
||
||T1||/||T2|| : 4.8233
|
||
|
||
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 | | 0.868175 |
|
||
| 5 6 | 3 1 | 83 | | -0.402538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.072366 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.051212 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.059760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195835
|
||
|
||
Printed all double excitations greater than 0.040602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.0096 %
|
||
|
||
Double Excitation Contribution : 83.9904 %
|
||
|
||
||T1||/||T2|| : 0.4366
|
||
|
||
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 | | -0.376727 |
|
||
| 2 1 | 1 2 | 16 | | -0.092281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.571532 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.662205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.080024
|
||
|
||
Printed all double excitations greater than 0.183293
|
||
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= 1.078488
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482418 13.127256
|
||
2 1.005774 27.368506
|
||
3 1.080388 29.398865
|
||
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= 1.080388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482424 13.127438
|
||
2 1.005776 27.368551
|
||
3 1.080240 29.394815
|
||
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= 1.080240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482424 13.127424
|
||
2 1.005776 27.368548
|
||
3 1.080250 29.395090
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.468029150578190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3267 %
|
||
|
||
Double Excitation Contribution : 4.6733 %
|
||
|
||
||T1||/||T2|| : 4.5164
|
||
|
||
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 | | 0.970969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046826 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.083698 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.046217 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051481 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.101266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195271
|
||
|
||
Printed all double excitations greater than 0.043236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8916 %
|
||
|
||
Double Excitation Contribution : 4.1084 %
|
||
|
||
||T1||/||T2|| : 4.8312
|
||
|
||
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 | | 0.868284 |
|
||
| 5 6 | 3 1 | 83 | | -0.402487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.072279 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.051127 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.059360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.195849
|
||
|
||
Printed all double excitations greater than 0.040538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.0347 %
|
||
|
||
Double Excitation Contribution : 82.9653 %
|
||
|
||
||T1||/||T2|| : 0.4531
|
||
|
||
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 | | -0.386669 |
|
||
| 2 1 | 1 2 | 16 | | -0.103238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.568852 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.657081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.082546
|
||
|
||
Printed all double excitations greater than 0.182171
|
||
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= 1.005776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482237 13.122338
|
||
2 1.005744 27.367696
|
||
|
||
Converged root to diff. 0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.542534487175629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3691 %
|
||
|
||
Double Excitation Contribution : 4.6309 %
|
||
|
||
||T1||/||T2|| : 4.5381
|
||
|
||
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 | | 0.971190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.046551 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.082904 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.045996 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051282 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.100493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195314
|
||
|
||
Printed all double excitations greater than 0.043039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9298 %
|
||
|
||
Double Excitation Contribution : 4.0702 %
|
||
|
||
||T1||/||T2|| : 4.8548
|
||
|
||
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 | | 0.868608 |
|
||
| 5 6 | 3 1 | 83 | | -0.402310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.072042 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.050895 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.058146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.195888
|
||
|
||
Printed all double excitations greater than 0.040349
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.482237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481232 13.094997
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.481232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481230 13.094933
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.067048922100270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6061 %
|
||
|
||
Double Excitation Contribution : 4.3939 %
|
||
|
||
||T1||/||T2|| : 4.6647
|
||
|
||
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 | | 0.972420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.044958 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.078507 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.044693 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050101 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.096166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195557
|
||
|
||
Printed all double excitations greater than 0.041923
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.084947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4681952467 12.7402407431
|
||
2 0.9648411725 26.2546638453
|
||
3 1.0640049487 28.9530474607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.080083606292163
|
||
@@ 2 2 -197.583437680530807
|
||
@@ 2 3 -197.484273904276506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4282 % / 1.0703 %
|
||
|
||
||T1||/||T2|| : 8.1075
|
||
|
||
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 | | 0.982417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.035947 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.042286 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.046555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198496
|
||
|
||
|
||
Printed all double excitations greater than 0.024483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2637 % / 0.7984 %
|
||
|
||
||T1||/||T2|| : 9.6518
|
||
|
||
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 | | 0.807369 |
|
||
| 5 6 | 3 1 | 83 | | -0.509078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.025184 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.022377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.2448 %
|
||
|
||
Double Excitation Contribution (+/-): 83.2121 % / 5.5431 %
|
||
|
||
||T1||/||T2|| : 0.3559
|
||
|
||
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 | | -0.234561 |
|
||
| 2 1 | 1 2 | 16 | | -0.189394 |
|
||
| 5 6 | 3 1 | 83 | | -0.124138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.877707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9363
|
||
|
||
|
||
Printed all single excitations greater than 0.067067
|
||
|
||
|
||
Printed all double excitations greater than 0.188420
|
||
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= 1.064005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.468144 12.738844
|
||
2 0.964836 26.254514
|
||
3 1.065596 28.996338
|
||
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= 1.065596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.468154 12.739108
|
||
2 0.964838 26.254588
|
||
3 1.065476 28.993087
|
||
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= 1.065476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.468153 12.739088
|
||
2 0.964838 26.254582
|
||
3 1.065484 28.993305
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.482794453871776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4269 % / 1.0674 %
|
||
|
||
||T1||/||T2|| : 8.1190
|
||
|
||
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 | | 0.982440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.035852 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.042184 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.046458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
|
||
Printed all double excitations greater than 0.024449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 0.7967 %
|
||
|
||
||T1||/||T2|| : 9.6615
|
||
|
||
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 | | 0.807408 |
|
||
| 5 6 | 3 1 | 83 | | -0.509050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.025155 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.022347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.0345 %
|
||
|
||
Double Excitation Contribution (+/-): 81.8087 % / 5.1568 %
|
||
|
||
||T1||/||T2|| : 0.3871
|
||
|
||
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 | | -0.249628 |
|
||
| 2 1 | 1 2 | 16 | | -0.207254 |
|
||
| 5 6 | 3 1 | 83 | | -0.134348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.870128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
|
||
Printed all single excitations greater than 0.072207
|
||
|
||
|
||
Printed all double excitations greater than 0.186511
|
||
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= 0.964838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.467865 12.731246
|
||
2 0.964788 26.253215
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.583490918815698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4211 % / 1.0541 %
|
||
|
||
||T1||/||T2|| : 8.1724
|
||
|
||
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 | | 0.982546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.035337 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.041663 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.045949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198519
|
||
|
||
|
||
Printed all double excitations greater than 0.024291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2612 % / 0.7875 %
|
||
|
||
||T1||/||T2|| : 9.7135
|
||
|
||
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 | | 0.807806 |
|
||
| 5 6 | 3 1 | 83 | | -0.508598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.025024 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.022233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020482
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.467865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466832 12.703138
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.466832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466828 12.703023
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.081451331458624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3985 % / 1.0020 %
|
||
|
||
||T1||/||T2|| : 8.3906
|
||
|
||
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 | | 0.982947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.033350 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.039655 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.043961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198595
|
||
|
||
|
||
Printed all double excitations greater than 0.023669
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.102514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4824817807 13.1289971098
|
||
2 1.0057838686 27.3687712817
|
||
3 1.0784880715 29.3471532782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.065797072256544
|
||
@@ 3 2 -197.542494984351464
|
||
@@ 3 3 -197.469790781533533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3120 %
|
||
|
||
Double Excitation Contribution : 4.6880 %
|
||
|
||
||T1||/||T2|| : 4.5090
|
||
|
||
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 | | 0.970893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.046297 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051551 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.083965 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046923 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.101529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195256
|
||
|
||
Printed all double excitations greater than 0.043303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8787 %
|
||
|
||
Double Excitation Contribution : 4.1213 %
|
||
|
||
||T1||/||T2|| : 4.8233
|
||
|
||
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 | | 0.868175 |
|
||
| 5 7 | 3 1 | 91 | | -0.402538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.072366 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.051212 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.059760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195835
|
||
|
||
Printed all double excitations greater than 0.040602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.0096 %
|
||
|
||
Double Excitation Contribution : 83.9904 %
|
||
|
||
||T1||/||T2|| : 0.4366
|
||
|
||
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 | | -0.376727 |
|
||
| 3 1 | 1 2 | 16 | | -0.092281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.571532 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.662205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.080024
|
||
|
||
Printed all double excitations greater than 0.183293
|
||
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= 1.078488
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482418 13.127256
|
||
2 1.005774 27.368506
|
||
3 1.080388 29.398865
|
||
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= 1.080388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482424 13.127438
|
||
2 1.005776 27.368551
|
||
3 1.080240 29.394815
|
||
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= 1.080240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482424 13.127424
|
||
2 1.005776 27.368548
|
||
3 1.080250 29.395090
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.468029150578246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3267 %
|
||
|
||
Double Excitation Contribution : 4.6733 %
|
||
|
||
||T1||/||T2|| : 4.5164
|
||
|
||
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 | | 0.970969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.046217 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051481 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.083698 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046826 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.101266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195271
|
||
|
||
Printed all double excitations greater than 0.043236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8916 %
|
||
|
||
Double Excitation Contribution : 4.1084 %
|
||
|
||
||T1||/||T2|| : 4.8312
|
||
|
||
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 | | 0.868284 |
|
||
| 5 7 | 3 1 | 91 | | -0.402487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.072279 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.051127 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.059360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.195849
|
||
|
||
Printed all double excitations greater than 0.040538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.0347 %
|
||
|
||
Double Excitation Contribution : 82.9653 %
|
||
|
||
||T1||/||T2|| : 0.4531
|
||
|
||
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 | | -0.386669 |
|
||
| 3 1 | 1 2 | 16 | | -0.103238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.568852 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.657081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.082546
|
||
|
||
Printed all double excitations greater than 0.182171
|
||
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= 1.005776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482237 13.122338
|
||
2 1.005744 27.367696
|
||
|
||
Converged root to diff. 0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.542534487175658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3691 %
|
||
|
||
Double Excitation Contribution : 4.6309 %
|
||
|
||
||T1||/||T2|| : 4.5381
|
||
|
||
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 | | 0.971190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.045996 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051282 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.082904 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.046551 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.100493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.195314
|
||
|
||
Printed all double excitations greater than 0.043039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9298 %
|
||
|
||
Double Excitation Contribution : 4.0702 %
|
||
|
||
||T1||/||T2|| : 4.8548
|
||
|
||
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 | | 0.868608 |
|
||
| 5 7 | 3 1 | 91 | | -0.402310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.072042 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.050895 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.058146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.195888
|
||
|
||
Printed all double excitations greater than 0.040349
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.482237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481232 13.094997
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.481232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481230 13.094933
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.067048922100298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6061 %
|
||
|
||
Double Excitation Contribution : 4.3939 %
|
||
|
||
||T1||/||T2|| : 4.6647
|
||
|
||
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 | | 0.972420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.044693 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050101 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.078507 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.044958 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.096166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195557
|
||
|
||
Printed all double excitations greater than 0.041923
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.084947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4681952467 12.7402407431
|
||
2 0.9648411725 26.2546638453
|
||
3 1.0640049487 28.9530474607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.080083606292163
|
||
@@ 3 2 -197.583437680530778
|
||
@@ 3 3 -197.484273904276620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4282 % / 1.0703 %
|
||
|
||
||T1||/||T2|| : 8.1075
|
||
|
||
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 | | 0.982417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.042286 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.046555 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.035947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198496
|
||
|
||
|
||
Printed all double excitations greater than 0.024483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2637 % / 0.7984 %
|
||
|
||
||T1||/||T2|| : 9.6518
|
||
|
||
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 | | 0.807369 |
|
||
| 5 7 | 3 1 | 91 | | -0.509078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.025184 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.022377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.2448 %
|
||
|
||
Double Excitation Contribution (+/-): 83.2121 % / 5.5431 %
|
||
|
||
||T1||/||T2|| : 0.3559
|
||
|
||
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 | | -0.234561 |
|
||
| 3 1 | 1 2 | 16 | | -0.189394 |
|
||
| 5 7 | 3 1 | 91 | | -0.124138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.877707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9363
|
||
|
||
|
||
Printed all single excitations greater than 0.067067
|
||
|
||
|
||
Printed all double excitations greater than 0.188420
|
||
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= 1.064005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.468144 12.738844
|
||
2 0.964836 26.254514
|
||
3 1.065596 28.996338
|
||
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= 1.065596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.468154 12.739108
|
||
2 0.964838 26.254588
|
||
3 1.065476 28.993087
|
||
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= 1.065476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.468153 12.739088
|
||
2 0.964838 26.254582
|
||
3 1.065484 28.993305
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.482794453871890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4269 % / 1.0674 %
|
||
|
||
||T1||/||T2|| : 8.1190
|
||
|
||
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 | | 0.982440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.042184 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.046458 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.035852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
|
||
Printed all double excitations greater than 0.024449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 0.7967 %
|
||
|
||
||T1||/||T2|| : 9.6615
|
||
|
||
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 | | 0.807408 |
|
||
| 5 7 | 3 1 | 91 | | -0.509050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.025155 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.022347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.0345 %
|
||
|
||
Double Excitation Contribution (+/-): 81.8087 % / 5.1568 %
|
||
|
||
||T1||/||T2|| : 0.3871
|
||
|
||
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 | | -0.249628 |
|
||
| 3 1 | 1 2 | 16 | | -0.207254 |
|
||
| 5 7 | 3 1 | 91 | | -0.134348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.870128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
|
||
Printed all single excitations greater than 0.072207
|
||
|
||
|
||
Printed all double excitations greater than 0.186511
|
||
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= 0.964838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.467865 12.731246
|
||
2 0.964788 26.253215
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.583490918815954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4211 % / 1.0541 %
|
||
|
||
||T1||/||T2|| : 8.1724
|
||
|
||
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 | | 0.982546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.041663 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.045949 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.035337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198519
|
||
|
||
|
||
Printed all double excitations greater than 0.024291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2612 % / 0.7875 %
|
||
|
||
||T1||/||T2|| : 9.7135
|
||
|
||
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 | | 0.807806 |
|
||
| 5 7 | 3 1 | 91 | | -0.508598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.025024 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.022233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020482
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.467865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466832 12.703138
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.466832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466828 12.703023
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.081451331458624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3985 % / 1.0020 %
|
||
|
||
||T1||/||T2|| : 8.3906
|
||
|
||
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 | | 0.982947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.039655 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.043961 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.033350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198595
|
||
|
||
|
||
Printed all double excitations greater than 0.023669
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.190858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7439045697 20.2426730614
|
||
2 0.7440031911 20.2453566861
|
||
3 1.0460714265 28.4650514976
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.804374283298728
|
||
@@ 4 2 -197.804275661901244
|
||
@@ 4 3 -197.502207426488468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7499 %
|
||
|
||
Double Excitation Contribution : 4.2501 %
|
||
|
||
||T1||/||T2|| : 4.7464
|
||
|
||
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 | | 0.689093 |
|
||
| 7 6 | 1 1 | 55 | | 0.689093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.065981 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.060171 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.065981 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.060171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.195704
|
||
|
||
Printed all double excitations greater than 0.041232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0918 %
|
||
|
||
Double Excitation Contribution : 3.9082 %
|
||
|
||
||T1||/||T2|| : 4.9586
|
||
|
||
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 | | 0.689839 |
|
||
| 7 6 | 1 1 | 55 | | -0.689838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.058195 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.058195 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.058195 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.058195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196053
|
||
|
||
Printed all double excitations greater than 0.039538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5390 %
|
||
|
||
Double Excitation Contribution : 99.4610 %
|
||
|
||
||T1||/||T2|| : 0.0736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.051756 |
|
||
| 3 2 | 1 1 | 17 | | -0.051756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.876668 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.255196 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.255196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.014683
|
||
|
||
Printed all double excitations greater than 0.199460
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.046071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.743686 20.236735
|
||
2 0.743752 20.238510
|
||
3 1.057024 28.763100
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.057024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.743699 20.237092
|
||
2 0.743767 20.238924
|
||
3 1.056236 28.741651
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.056236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.743698 20.237052
|
||
2 0.743765 20.238879
|
||
3 1.056293 28.743201
|
||
|
||
Converged root to diff. -0.000057 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.491985621293111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7986 %
|
||
|
||
Double Excitation Contribution : 4.2014 %
|
||
|
||
||T1||/||T2|| : 4.7751
|
||
|
||
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 | | 0.689269 |
|
||
| 7 6 | 1 1 | 55 | | 0.689269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.065362 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.059565 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.065362 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.059565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195754
|
||
|
||
Printed all double excitations greater than 0.040994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1369 %
|
||
|
||
Double Excitation Contribution : 3.8631 %
|
||
|
||
||T1||/||T2|| : 4.9886
|
||
|
||
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 | | 0.690002 |
|
||
| 7 6 | 1 1 | 55 | | -0.690002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.057566 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.057566 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.057566 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.057566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196099
|
||
|
||
Printed all double excitations greater than 0.039309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6288 %
|
||
|
||
Double Excitation Contribution : 99.3712 %
|
||
|
||
||T1||/||T2|| : 0.0795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.055910 |
|
||
| 3 2 | 1 1 | 17 | | -0.055910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | -0.875070 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | 0.256530 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | 0.256530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.015860
|
||
|
||
Printed all double excitations greater than 0.199370
|
||
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= 0.743765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.743304 20.226334
|
||
2 0.743313 20.226573
|
||
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= 0.743313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.743303 20.226315
|
||
2 0.743312 20.226552
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.804966731723312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8952 %
|
||
|
||
Double Excitation Contribution : 4.1048 %
|
||
|
||
||T1||/||T2|| : 4.8334
|
||
|
||
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 | | 0.689619 |
|
||
| 7 6 | 1 1 | 55 | | 0.689619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.064147 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.058373 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.064147 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.058373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.195852
|
||
|
||
Printed all double excitations greater than 0.040521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2261 %
|
||
|
||
Double Excitation Contribution : 3.7739 %
|
||
|
||
||T1||/||T2|| : 5.0495
|
||
|
||
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 | | 0.690325 |
|
||
| 7 6 | 1 1 | 55 | | -0.690325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.056343 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.056343 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.056343 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.056343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196190
|
||
|
||
Printed all double excitations greater than 0.038853
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.743303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.743303 20.226314
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.804975452866671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8952 %
|
||
|
||
Double Excitation Contribution : 4.1048 %
|
||
|
||
||T1||/||T2|| : 4.8334
|
||
|
||
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 | | 0.689619 |
|
||
| 7 6 | 1 1 | 55 | | 0.689619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.064147 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.058373 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.064147 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.058373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.195852
|
||
|
||
Printed all double excitations greater than 0.040521
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.184839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7300193635 19.8648373811
|
||
2 0.7440117489 20.2455895558
|
||
3 0.9972531963 27.1366398789
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.818259489480340
|
||
@@ 4 2 -197.804267104096766
|
||
@@ 4 3 -197.551025656696538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2841 % / 0.8947 %
|
||
|
||
||T1||/||T2|| : 9.1560
|
||
|
||
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 | | 0.698046 |
|
||
| 7 6 | 1 1 | 55 | | 0.698046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027946 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023904 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027946 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198818
|
||
|
||
|
||
Printed all double excitations greater than 0.021714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2949 % / 1.0092 %
|
||
|
||
||T1||/||T2|| : 8.6996
|
||
|
||
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 | | 0.699204 |
|
||
| 7 6 | 1 1 | 55 | | -0.699204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.032065 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024875 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032065 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.024875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198692
|
||
|
||
|
||
Printed all double excitations greater than 0.022839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1113 % / 99.6190 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.035391 |
|
||
| 3 2 | 1 1 | 17 | | -0.035391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.884509 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.249668 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.249668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.010387
|
||
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
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= 0.997253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.729671 19.855366
|
||
2 0.743707 20.237295
|
||
3 1.012138 27.541663
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.729696 19.856031
|
||
2 0.743728 20.237871
|
||
3 1.011029 27.511492
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.011029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.729692 19.855925
|
||
2 0.743724 20.237765
|
||
3 1.011111 27.513742
|
||
|
||
Converged root to diff. -0.000083 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.537167392449788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2810 % / 0.8812 %
|
||
|
||
||T1||/||T2|| : 9.2217
|
||
|
||
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 | | 0.698105 |
|
||
| 7 6 | 1 1 | 55 | | 0.698105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027540 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023516 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027540 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198834
|
||
|
||
|
||
Printed all double excitations greater than 0.021562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2915 % / 0.9935 %
|
||
|
||
||T1||/||T2|| : 8.7646
|
||
|
||
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 | | 0.699271 |
|
||
| 7 6 | 1 1 | 55 | | -0.699271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.031654 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024501 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.031654 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.024501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1163 % / 99.5764 %
|
||
|
||
||T1||/||T2|| : 0.0555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.038110 |
|
||
| 3 2 | 1 1 | 17 | | -0.038110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | -0.883333 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | -0.251038 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.251038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.011088
|
||
|
||
|
||
Printed all double excitations greater than 0.199692
|
||
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= 0.743724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.729278 19.844652
|
||
2 0.743360 20.227866
|
||
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= 0.743360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.729276 19.844622
|
||
2 0.743359 20.227837
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.804919507220802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2768 % / 0.8637 %
|
||
|
||
||T1||/||T2|| : 9.3103
|
||
|
||
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 | | 0.698185 |
|
||
| 7 6 | 1 1 | 55 | | 0.698185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027022 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023023 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027022 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2870 % / 0.9731 %
|
||
|
||
||T1||/||T2|| : 8.8519
|
||
|
||
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 | | 0.699362 |
|
||
| 7 6 | 1 1 | 55 | | -0.699362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.031118 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.024010 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.031118 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.024010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198736
|
||
|
||
|
||
Printed all double excitations greater than 0.022451
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.729276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.729261 19.844190
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.819018260320831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2766 % / 0.8629 %
|
||
|
||
||T1||/||T2|| : 9.3145
|
||
|
||
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 | | 0.698189 |
|
||
| 7 6 | 1 1 | 55 | | 0.698189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.027002 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023004 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.027002 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.023004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021349
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.037055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5317327092 14.4691830481
|
||
2 0.5559523431 15.1282328115
|
||
3 1.0369386312 28.2165354947
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.016546143751810
|
||
@@ 5 2 -197.992326509853115
|
||
@@ 5 3 -197.511340221828476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9396 %
|
||
|
||
Double Excitation Contribution : 4.0604 %
|
||
|
||
||T1||/||T2|| : 4.8609
|
||
|
||
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 | | 0.690702 |
|
||
| 3 7 | 1 1 | 129 | | -0.690702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046847 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049117 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.067954 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.049117 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046847 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.067954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.195897
|
||
|
||
Printed all double excitations greater than 0.040301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5885 %
|
||
|
||
Double Excitation Contribution : 4.4115 %
|
||
|
||
||T1||/||T2|| : 4.6549
|
||
|
||
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 | | 0.689816 |
|
||
| 3 7 | 1 1 | 129 | | 0.689816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.052392 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049216 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.067760 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.049216 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.052392 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.067760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.195539
|
||
|
||
Printed all double excitations greater than 0.042007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7124 %
|
||
|
||
Double Excitation Contribution : 6.2876 %
|
||
|
||
||T1||/||T2|| : 3.8606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.949753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.075768 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.075768 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.063341 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.082036 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.082036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.193610
|
||
|
||
Printed all double excitations greater than 0.050150
|
||
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= 1.036939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531732 14.469174
|
||
2 0.555952 15.128223
|
||
3 1.036938 28.216530
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.511340429835968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9396 %
|
||
|
||
Double Excitation Contribution : 4.0604 %
|
||
|
||
||T1||/||T2|| : 4.8609
|
||
|
||
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 | | 0.690702 |
|
||
| 3 7 | 1 1 | 129 | | -0.690702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.046847 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049117 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.067954 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.049117 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.046847 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.067954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.195897
|
||
|
||
Printed all double excitations greater than 0.040301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5885 %
|
||
|
||
Double Excitation Contribution : 4.4115 %
|
||
|
||
||T1||/||T2|| : 4.6549
|
||
|
||
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 | | 0.689816 |
|
||
| 3 7 | 1 1 | 129 | | 0.689816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.052392 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.049216 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.067760 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.049216 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.052392 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.067760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.195539
|
||
|
||
Printed all double excitations greater than 0.042007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7124 %
|
||
|
||
Double Excitation Contribution : 6.2876 %
|
||
|
||
||T1||/||T2|| : 3.8606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.949753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.075768 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.075768 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.063341 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.082036 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | -0.082036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.193610
|
||
|
||
Printed all double excitations greater than 0.050150
|
||
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= 0.555952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530895 14.446399
|
||
2 0.555007 15.102518
|
||
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= 0.555007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530894 14.446348
|
||
2 0.555005 15.102460
|
||
|
||
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 -197.993273644547202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0947 %
|
||
|
||
Double Excitation Contribution : 3.9053 %
|
||
|
||
||T1||/||T2|| : 4.9605
|
||
|
||
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 | | 0.691264 |
|
||
| 3 7 | 1 1 | 129 | | -0.691264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.044664 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048162 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.065815 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.048162 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.044664 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.065815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.196056
|
||
|
||
Printed all double excitations greater than 0.039524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7746 %
|
||
|
||
Double Excitation Contribution : 4.2254 %
|
||
|
||
||T1||/||T2|| : 4.7609
|
||
|
||
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 | | 0.690488 |
|
||
| 3 7 | 1 1 | 129 | | 0.690488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.050020 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048150 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.065420 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048150 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.050020 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.065420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.195729
|
||
|
||
Printed all double excitations greater than 0.041112
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.530894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530864 14.445531
|
||
|
||
Converged root to diff. 0.000030 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.017415345206757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1011 %
|
||
|
||
Double Excitation Contribution : 3.8989 %
|
||
|
||
||T1||/||T2|| : 4.9647
|
||
|
||
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 | | 0.691288 |
|
||
| 3 7 | 1 1 | 129 | | -0.691288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.044590 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048117 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.065736 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.048117 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.044590 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.065736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.196062
|
||
|
||
Printed all double excitations greater than 0.039491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.013424
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5036731572 13.7056437975
|
||
2 0.5227378286 14.2244198946
|
||
3 1.0145154271 27.6063690740
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.044605695765000
|
||
@@ 5 2 -198.025541024408568
|
||
@@ 5 3 -197.533763425880636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3722 % / 0.7899 %
|
||
|
||
||T1||/||T2|| : 9.2225
|
||
|
||
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 | | 0.697191 |
|
||
| 3 7 | 1 1 | 129 | | 0.697191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022389 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.023235 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.028395 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.023235 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.028395 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.022389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.198835
|
||
|
||
|
||
Printed all double excitations greater than 0.021560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3298 % / 0.9365 %
|
||
|
||
||T1||/||T2|| : 8.8300
|
||
|
||
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 | | -0.699831 |
|
||
| 3 7 | 1 1 | 129 | | 0.699831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.026970 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.028814 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026970 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.028814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198730
|
||
|
||
|
||
Printed all double excitations greater than 0.022506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5047 % / 1.2107 %
|
||
|
||
||T1||/||T2|| : 7.5694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.957140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.032058 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.037864 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.032058 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.037864 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.026418 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.026418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.198277
|
||
|
||
|
||
Printed all double excitations greater than 0.026194
|
||
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= 1.014515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503678 13.705779
|
||
2 0.522743 14.224556
|
||
3 1.014520 27.606503
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.533758503395148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3722 % / 0.7899 %
|
||
|
||
||T1||/||T2|| : 9.2225
|
||
|
||
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 | | 0.697191 |
|
||
| 3 7 | 1 1 | 129 | | 0.697191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022389 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.023235 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.028395 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.023235 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.028395 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.022389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.198835
|
||
|
||
|
||
Printed all double excitations greater than 0.021560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3298 % / 0.9365 %
|
||
|
||
||T1||/||T2|| : 8.8300
|
||
|
||
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 | | -0.699831 |
|
||
| 3 7 | 1 1 | 129 | | 0.699831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.026970 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.028814 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026970 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.028814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198730
|
||
|
||
|
||
Printed all double excitations greater than 0.022506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5047 % / 1.2107 %
|
||
|
||
||T1||/||T2|| : 7.5694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.957140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.032058 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.037864 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.032058 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.037864 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.026418 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.026418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.198277
|
||
|
||
|
||
Printed all double excitations greater than 0.026194
|
||
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= 0.522743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502656 13.677958
|
||
2 0.521801 14.198939
|
||
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= 0.521801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502653 13.677873
|
||
2 0.521798 14.198854
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.026480551896782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3560 % / 0.7585 %
|
||
|
||
||T1||/||T2|| : 9.4195
|
||
|
||
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 | | 0.697359 |
|
||
| 3 7 | 1 1 | 129 | | 0.697359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021374 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022195 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027341 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022195 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027341 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.021374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
|
||
Printed all double excitations greater than 0.021114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3158 % / 0.8986 %
|
||
|
||
||T1||/||T2|| : 9.0194
|
||
|
||
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 | | -0.700019 |
|
||
| 3 7 | 1 1 | 129 | | 0.700019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.025890 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.027721 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.025890 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022039
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.502653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502629 13.677228
|
||
|
||
Converged root to diff. 0.000024 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.045649943836395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3555 % / 0.7575 %
|
||
|
||
||T1||/||T2|| : 9.4262
|
||
|
||
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 | | 0.697364 |
|
||
| 3 7 | 1 1 | 129 | | 0.697364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021348 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022167 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027311 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022167 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.027311 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.021348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.021099
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.147310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4752663800 12.9326560690
|
||
2 0.6336259712 17.2418397491
|
||
3 1.1176918991 30.4139436936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.073012472962120
|
||
@@ 6 2 -197.914652881739471
|
||
@@ 6 3 -197.430586953932078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8303 %
|
||
|
||
Double Excitation Contribution : 4.1697 %
|
||
|
||
||T1||/||T2|| : 4.7940
|
||
|
||
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 | | 0.959004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.087778 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.069049 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.048004 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.043118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.195786
|
||
|
||
Printed all double excitations greater than 0.040840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4936 %
|
||
|
||
Double Excitation Contribution : 4.5064 %
|
||
|
||
||T1||/||T2|| : 4.6033
|
||
|
||
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 | | 0.956128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.092907 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.076471 |
|
||
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.045162 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.044067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.195442
|
||
|
||
Printed all double excitations greater than 0.042456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.2740 %
|
||
|
||
Double Excitation Contribution : 39.7260 %
|
||
|
||
||T1||/||T2|| : 1.2318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.760247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.408077 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.403315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
Printed all single excitations greater than 0.155273
|
||
|
||
Printed all double excitations greater than 0.126057
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.117692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475201 12.930866
|
||
2 0.633561 17.240061
|
||
3 1.118901 30.446853
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.118901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475204 12.930957
|
||
2 0.633564 17.240159
|
||
3 1.118865 30.445858
|
||
|
||
Converged root to diff. 0.000037 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.429414120562910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8426 %
|
||
|
||
Double Excitation Contribution : 4.1574 %
|
||
|
||
||T1||/||T2|| : 4.8014
|
||
|
||
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 | | 0.959061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.087535 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.068808 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.047908 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.043044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.195798
|
||
|
||
Printed all double excitations greater than 0.040779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5086 %
|
||
|
||
Double Excitation Contribution : 4.4914 %
|
||
|
||
||T1||/||T2|| : 4.6114
|
||
|
||
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 | | 0.956197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.092655 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.076216 |
|
||
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.045062 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.043985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.195457
|
||
|
||
Printed all double excitations greater than 0.042386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.0043 %
|
||
|
||
Double Excitation Contribution : 38.9957 %
|
||
|
||
||T1||/||T2|| : 1.2508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.764868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.414632 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.383874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.156210
|
||
|
||
Printed all double excitations greater than 0.124893
|
||
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= 0.633564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474362 12.908053
|
||
2 0.632715 17.217045
|
||
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= 0.632715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474361 12.908007
|
||
2 0.632713 17.216995
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.915565925811137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0076 %
|
||
|
||
Double Excitation Contribution : 3.9924 %
|
||
|
||
||T1||/||T2|| : 4.9038
|
||
|
||
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 | | 0.959828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.084268 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.065569 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046615 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.042081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195967
|
||
|
||
Printed all double excitations greater than 0.039962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7084 %
|
||
|
||
Double Excitation Contribution : 4.2916 %
|
||
|
||
||T1||/||T2|| : 4.7224
|
||
|
||
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 | | 0.957122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.089241 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.072754 |
|
||
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.043743 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.042910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.195661
|
||
|
||
Printed all double excitations greater than 0.041433
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474155 12.902418
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474155 12.902408
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.074124064923751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0500 %
|
||
|
||
Double Excitation Contribution : 3.9500 %
|
||
|
||
||T1||/||T2|| : 4.9312
|
||
|
||
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 | | 0.960038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.083432 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.064751 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046273 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.041825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.196010
|
||
|
||
Printed all double excitations greater than 0.039749
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.139090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4610292411 12.5452438122
|
||
2 0.6309331045 17.1685631186
|
||
3 1.1041456290 30.0453309342
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.087249611867207
|
||
@@ 6 2 -197.917345748443068
|
||
@@ 6 3 -197.444133223998136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3509 % / 0.9265 %
|
||
|
||
||T1||/||T2|| : 8.7912
|
||
|
||
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 | | 0.976285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.039918 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.028609 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.035350 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198719
|
||
|
||
|
||
Printed all double excitations greater than 0.022604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3955 % / 1.0585 %
|
||
|
||
||T1||/||T2|| : 8.2325
|
||
|
||
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 | | 0.975512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.044136 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.033054 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.039036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.3846 %
|
||
|
||
Double Excitation Contribution (+/-): 13.1499 % / 45.4655 %
|
||
|
||
||T1||/||T2|| : 0.8403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.627946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.445969 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.346581 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.446871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
|
||
Printed all single excitations greater than 0.128662
|
||
|
||
|
||
Printed all double excitations greater than 0.153121
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.104146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460943 12.542887
|
||
2 0.630849 17.166263
|
||
3 1.106762 30.116514
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.106762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460955 12.543219
|
||
2 0.630862 17.166627
|
||
3 1.106576 30.111473
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.106576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460954 12.543195
|
||
2 0.630861 17.166601
|
||
3 1.106584 30.111678
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.441695024037955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3496 % / 0.9232 %
|
||
|
||
||T1||/||T2|| : 8.8074
|
||
|
||
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 | | 0.976306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.039781 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.028476 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.035213 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3938 % / 1.0542 %
|
||
|
||
||T1||/||T2|| : 8.2500
|
||
|
||
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 | | 0.975538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.043987 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.032906 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.038886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.9990 %
|
||
|
||
Double Excitation Contribution (+/-): 12.0153 % / 36.9857 %
|
||
|
||
||T1||/||T2|| : 1.0202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.698431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.418530 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.330307 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.379261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.142827
|
||
|
||
|
||
Printed all double excitations greater than 0.140001
|
||
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= 0.630861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460012 12.517562
|
||
2 0.629937 17.141451
|
||
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= 0.629937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460009 12.517476
|
||
2 0.629933 17.141355
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.918345637668722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3352 % / 0.8859 %
|
||
|
||
||T1||/||T2|| : 8.9941
|
||
|
||
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 | | 0.976542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.038226 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026979 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033672 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198775
|
||
|
||
|
||
Printed all double excitations greater than 0.022101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3743 % / 1.0066 %
|
||
|
||
||T1||/||T2|| : 8.4508
|
||
|
||
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 | | 0.975823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.042298 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.031239 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.037202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198614
|
||
|
||
|
||
Printed all double excitations greater than 0.023503
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.460009
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.459761 12.510727
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.459761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.459760 12.510706
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.088518856883582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3311 % / 0.8753 %
|
||
|
||
||T1||/||T2|| : 9.0491
|
||
|
||
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 | | 0.976613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037786 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026562 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033239 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021968
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.147310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4752663800 12.9326560690
|
||
2 0.6336259712 17.2418397491
|
||
3 1.1176918991 30.4139436936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.073012472962120
|
||
@@ 7 2 -197.914652881739499
|
||
@@ 7 3 -197.430586953932107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8303 %
|
||
|
||
Double Excitation Contribution : 4.1697 %
|
||
|
||
||T1||/||T2|| : 4.7940
|
||
|
||
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 | | 0.959004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.048004 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.087778 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.043118 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.069049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.195786
|
||
|
||
Printed all double excitations greater than 0.040840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4936 %
|
||
|
||
Double Excitation Contribution : 4.5064 %
|
||
|
||
||T1||/||T2|| : 4.6033
|
||
|
||
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 | | 0.956128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.076471 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.092907 |
|
||
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.045162 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.044067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.195442
|
||
|
||
Printed all double excitations greater than 0.042456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.2740 %
|
||
|
||
Double Excitation Contribution : 39.7260 %
|
||
|
||
||T1||/||T2|| : 1.2318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.760247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.403315 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.408077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
Printed all single excitations greater than 0.155273
|
||
|
||
Printed all double excitations greater than 0.126057
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.117692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475201 12.930866
|
||
2 0.633561 17.240061
|
||
3 1.118901 30.446853
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.118901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475204 12.930957
|
||
2 0.633564 17.240159
|
||
3 1.118865 30.445858
|
||
|
||
Converged root to diff. 0.000037 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.429414120562939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8426 %
|
||
|
||
Double Excitation Contribution : 4.1574 %
|
||
|
||
||T1||/||T2|| : 4.8014
|
||
|
||
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 | | 0.959061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.047908 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.087535 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.043044 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.068808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.195798
|
||
|
||
Printed all double excitations greater than 0.040779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5086 %
|
||
|
||
Double Excitation Contribution : 4.4914 %
|
||
|
||
||T1||/||T2|| : 4.6114
|
||
|
||
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 | | 0.956197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.076216 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.092655 |
|
||
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.045062 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.043985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.195457
|
||
|
||
Printed all double excitations greater than 0.042386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.0043 %
|
||
|
||
Double Excitation Contribution : 38.9957 %
|
||
|
||
||T1||/||T2|| : 1.2508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.764868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.383874 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.414632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.156210
|
||
|
||
Printed all double excitations greater than 0.124893
|
||
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= 0.633564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474362 12.908053
|
||
2 0.632715 17.217045
|
||
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= 0.632715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474361 12.908007
|
||
2 0.632713 17.216995
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.915565925811165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0076 %
|
||
|
||
Double Excitation Contribution : 3.9924 %
|
||
|
||
||T1||/||T2|| : 4.9038
|
||
|
||
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 | | 0.959828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046615 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.084268 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.042081 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.065569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195967
|
||
|
||
Printed all double excitations greater than 0.039962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7084 %
|
||
|
||
Double Excitation Contribution : 4.2916 %
|
||
|
||
||T1||/||T2|| : 4.7224
|
||
|
||
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 | | 0.957122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.072754 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.089241 |
|
||
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.043743 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.042910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.195661
|
||
|
||
Printed all double excitations greater than 0.041433
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474155 12.902418
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474155 12.902408
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.074124064923780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0500 %
|
||
|
||
Double Excitation Contribution : 3.9500 %
|
||
|
||
||T1||/||T2|| : 4.9312
|
||
|
||
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 | | 0.960038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046273 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.083432 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.041825 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.064751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.196010
|
||
|
||
Printed all double excitations greater than 0.039749
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.139090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4610292411 12.5452438122
|
||
2 0.6309331045 17.1685631186
|
||
3 1.1041456290 30.0453309342
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.087249611867207
|
||
@@ 7 2 -197.917345748443068
|
||
@@ 7 3 -197.444133223998165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3509 % / 0.9265 %
|
||
|
||
||T1||/||T2|| : 8.7912
|
||
|
||
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 | | 0.976285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.028609 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.039918 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022808 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.035350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198719
|
||
|
||
|
||
Printed all double excitations greater than 0.022604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3955 % / 1.0585 %
|
||
|
||
||T1||/||T2|| : 8.2325
|
||
|
||
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 | | 0.975512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.033054 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.039036 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.044136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.3846 %
|
||
|
||
Double Excitation Contribution (+/-): 13.1499 % / 45.4655 %
|
||
|
||
||T1||/||T2|| : 0.8403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.627946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.346581 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.445969 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.446871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
|
||
Printed all single excitations greater than 0.128662
|
||
|
||
|
||
Printed all double excitations greater than 0.153121
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.104146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460943 12.542887
|
||
2 0.630849 17.166263
|
||
3 1.106762 30.116514
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.106762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460955 12.543219
|
||
2 0.630862 17.166627
|
||
3 1.106576 30.111473
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.106576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460954 12.543195
|
||
2 0.630861 17.166601
|
||
3 1.106584 30.111678
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.441695024040058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3496 % / 0.9232 %
|
||
|
||
||T1||/||T2|| : 8.8074
|
||
|
||
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 | | 0.976306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.028476 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.039781 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022757 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.035213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3938 % / 1.0542 %
|
||
|
||
||T1||/||T2|| : 8.2500
|
||
|
||
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 | | 0.975538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.032906 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.038886 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.043987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.9990 %
|
||
|
||
Double Excitation Contribution (+/-): 12.0153 % / 36.9857 %
|
||
|
||
||T1||/||T2|| : 1.0202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.698431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.330307 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.418530 |
|
||
| 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.379261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.142827
|
||
|
||
|
||
Printed all double excitations greater than 0.140001
|
||
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= 0.630861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460012 12.517562
|
||
2 0.629937 17.141451
|
||
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= 0.629937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.460009 12.517476
|
||
2 0.629933 17.141355
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.918345637668750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3352 % / 0.8859 %
|
||
|
||
||T1||/||T2|| : 8.9941
|
||
|
||
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 | | 0.976542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026979 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.038226 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022201 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198775
|
||
|
||
|
||
Printed all double excitations greater than 0.022101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3743 % / 1.0066 %
|
||
|
||
||T1||/||T2|| : 8.4508
|
||
|
||
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 | | 0.975823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.031239 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.037202 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.042298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198614
|
||
|
||
|
||
Printed all double excitations greater than 0.023503
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.460009
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.459761 12.510727
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.459761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.459760 12.510706
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.088518856883582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3311 % / 0.8753 %
|
||
|
||
||T1||/||T2|| : 9.0491
|
||
|
||
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 | | 0.976613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026562 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037786 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022042 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021968
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.365658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5325528667 14.4915006666
|
||
2 0.5372748039 14.6199911162
|
||
3 1.0171447644 27.6779169804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.015725986337969
|
||
@@ 8 2 -198.011004049055487
|
||
@@ 8 3 -197.531134088618387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7911 %
|
||
|
||
Double Excitation Contribution : 4.2089 %
|
||
|
||
||T1||/||T2|| : 4.7707
|
||
|
||
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 | | 0.690163 |
|
||
| 3 6 | 1 1 | 55 | | 0.690166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.063099 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.055874 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.063099 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.055874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.195746
|
||
|
||
Printed all double excitations greater than 0.041031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9316 %
|
||
|
||
Double Excitation Contribution : 4.0684 %
|
||
|
||
||T1||/||T2|| : 4.8559
|
||
|
||
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 | | -0.690564 |
|
||
| 3 6 | 1 1 | 55 | | 0.690551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.063070 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.054035 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.063072 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.054036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195889
|
||
|
||
Printed all double excitations greater than 0.040340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0051 %
|
||
|
||
Double Excitation Contribution : 99.9949 %
|
||
|
||
||T1||/||T2|| : 0.0071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 3 1 | 72 | | -0.003486 |
|
||
| 3 6 | 3 1 | 57 | | 0.003489 |
|
||
| 6 3 | 1 1 | 32 | | 0.003170 |
|
||
| 7 2 | 1 1 | 17 | | -0.003163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.687336 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.687340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199995
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.017145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531691 14.468041
|
||
2 0.536380 14.595653
|
||
3 1.055480 28.721078
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.055480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531774 14.470296
|
||
2 0.536466 14.597986
|
||
3 1.051779 28.620359
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.051779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531763 14.470019
|
||
2 0.536456 14.597697
|
||
3 1.052141 28.630212
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.052141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.531764 14.470046
|
||
2 0.536457 14.597725
|
||
3 1.052106 28.629252
|
||
|
||
Converged root to diff. 0.000035 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.496173161389549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9325 %
|
||
|
||
Double Excitation Contribution : 4.0675 %
|
||
|
||
||T1||/||T2|| : 4.8564
|
||
|
||
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 | | 0.690676 |
|
||
| 3 6 | 1 1 | 55 | | 0.690676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.061113 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.053880 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.061113 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.053880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.195890
|
||
|
||
Printed all double excitations greater than 0.040336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0711 %
|
||
|
||
Double Excitation Contribution : 3.9289 %
|
||
|
||
||T1||/||T2|| : 4.9449
|
||
|
||
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 | | -0.691061 |
|
||
| 3 6 | 1 1 | 55 | | 0.691061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.061074 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.052032 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.061074 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.052032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.196032
|
||
|
||
Printed all double excitations greater than 0.039643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0059 %
|
||
|
||
Double Excitation Contribution : 99.9941 %
|
||
|
||
||T1||/||T2|| : 0.0077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 3 1 | 72 | | -0.003696 |
|
||
| 3 6 | 3 1 | 57 | | 0.003696 |
|
||
| 6 3 | 1 1 | 32 | | 0.003692 |
|
||
| 7 2 | 1 1 | 17 | | -0.003692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.685430 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.685430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
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= 0.536457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530868 14.445652
|
||
2 0.535526 14.572392
|
||
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= 0.535526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530866 14.445603
|
||
2 0.535524 14.572340
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.012755196783985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0999 %
|
||
|
||
Double Excitation Contribution : 3.9001 %
|
||
|
||
||T1||/||T2|| : 4.9639
|
||
|
||
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 | | 0.691283 |
|
||
| 3 6 | 1 1 | 55 | | 0.691283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058778 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.051558 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.058778 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.051558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.196061
|
||
|
||
Printed all double excitations greater than 0.039497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2359 %
|
||
|
||
Double Excitation Contribution : 3.7641 %
|
||
|
||
||T1||/||T2|| : 5.0563
|
||
|
||
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 | | -0.691658 |
|
||
| 3 6 | 1 1 | 55 | | 0.691658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058723 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.049701 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.058723 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.049701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196200
|
||
|
||
Printed all double excitations greater than 0.038803
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.530866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530857 14.445356
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.017421780133475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0999 %
|
||
|
||
Double Excitation Contribution : 3.9001 %
|
||
|
||
||T1||/||T2|| : 4.9639
|
||
|
||
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 | | 0.691283 |
|
||
| 3 6 | 1 1 | 55 | | 0.691283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058778 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.051558 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.058778 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.051558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.196061
|
||
|
||
Printed all double excitations greater than 0.039497
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.344495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5236383698 14.2489248664
|
||
2 0.5385825313 14.6555761882
|
||
3 1.0446099374 28.4252823548
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.024640483237846
|
||
@@ 8 2 -198.009696321681105
|
||
@@ 8 3 -197.503668915637263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3433 % / 0.9727 %
|
||
|
||
||T1||/||T2|| : 8.6595
|
||
|
||
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 | | 0.699653 |
|
||
| 3 6 | 1 1 | 55 | | 0.699653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030476 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.027383 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.030476 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.027383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198680
|
||
|
||
|
||
Printed all double excitations greater than 0.022943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3681 % / 1.0309 %
|
||
|
||
||T1||/||T2|| : 8.3951
|
||
|
||
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 | | -0.700144 |
|
||
| 3 6 | 1 1 | 55 | | 0.700144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.030684 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.028371 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.030684 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.028371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0471 % / 99.9462 %
|
||
|
||
||T1||/||T2|| : 0.0082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 3 1 | 72 | | -0.002629 |
|
||
| 3 6 | 3 1 | 57 | | -0.002629 |
|
||
| 6 3 | 1 1 | 32 | | 0.004879 |
|
||
| 7 2 | 1 1 | 17 | | 0.004879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.682693 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.682693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.001638
|
||
|
||
|
||
Printed all double excitations greater than 0.199993
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.044610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.522809 14.226363
|
||
2 0.537803 14.634377
|
||
3 1.072954 29.196571
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.072954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.522873 14.228109
|
||
2 0.537863 14.636002
|
||
3 1.070555 29.131284
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.070555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.522876 14.228189
|
||
2 0.537867 14.636097
|
||
3 1.070760 29.136864
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.070760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.522877 14.228216
|
||
2 0.537868 14.636124
|
||
3 1.070743 29.136388
|
||
|
||
Converged root to diff. 0.000018 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.477536277584790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3318 % / 0.9419 %
|
||
|
||
||T1||/||T2|| : 8.8041
|
||
|
||
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 | | 0.699804 |
|
||
| 3 6 | 1 1 | 55 | | 0.699804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.029594 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.026494 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.029594 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.026494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
|
||
Printed all double excitations greater than 0.022572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3555 % / 0.9981 %
|
||
|
||
||T1||/||T2|| : 8.5369
|
||
|
||
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 | | -0.700307 |
|
||
| 3 6 | 1 1 | 55 | | 0.700307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.029774 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.027459 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.029774 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.027459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198642
|
||
|
||
|
||
Printed all double excitations greater than 0.023269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0510 % / 99.9408 %
|
||
|
||
||T1||/||T2|| : 0.0091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 3 1 | 72 | | -0.002762 |
|
||
| 3 6 | 3 1 | 57 | | -0.002762 |
|
||
| 6 3 | 1 1 | 32 | | 0.005418 |
|
||
| 7 2 | 1 1 | 17 | | 0.005418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.680980 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.680980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.001816
|
||
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
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= 0.537868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521825 14.199573
|
||
2 0.536879 14.609233
|
||
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= 0.536879
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521821 14.199482
|
||
2 0.536876 14.609141
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.011402766063071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7843 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3162 % / 0.8995 %
|
||
|
||
||T1||/||T2|| : 9.0143
|
||
|
||
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 | | 0.700014 |
|
||
| 3 6 | 1 1 | 55 | | 0.700014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028384 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025283 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028384 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198781
|
||
|
||
|
||
Printed all double excitations greater than 0.022052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3385 % / 0.9528 %
|
||
|
||
||T1||/||T2|| : 8.7431
|
||
|
||
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 | | -0.700533 |
|
||
| 3 6 | 1 1 | 55 | | 0.700533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028529 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.026216 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.028529 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.026216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198705
|
||
|
||
|
||
Printed all double excitations greater than 0.022727
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.521821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521805 14.199041
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.026473671352022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3158 % / 0.8986 %
|
||
|
||
||T1||/||T2|| : 9.0195
|
||
|
||
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 | | 0.700019 |
|
||
| 3 6 | 1 1 | 55 | | 0.700019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028360 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025258 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028360 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022039
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.0059834266
|
||
Total MP2 energy: -198.5326267040
|
||
Total CC2 energy: -198.5346443765
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7374040 | 20.06578 | 161841.475 | 97.37 |
|
||
| ^1Ag | 2 | 0.8094017 | 22.02494 | 177643.139 | 96.48 |
|
||
| ^1Ag | 3 | 1.0722156 | 29.17647 | 235324.124 | 96.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7018379 | 19.09798 | 154035.607 | 99.13 |
|
||
| ^3Ag | 2 | 0.7226733 | 19.66494 | 158608.452 | 99.01 |
|
||
| ^3Ag | 3 | 1.0135269 | 27.57947 | 222443.435 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4693360 | 12.77128 | 103007.345 | 96.32 |
|
||
| ^1B3u | 2 | 1.0024714 | 27.27864 | 220017.049 | 97.17 |
|
||
| ^1B3u | 3 | 1.0975896 | 29.86693 | 240893.068 | 96.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4551727 | 12.38588 | 99898.858 | 98.75 |
|
||
| ^3B3u | 2 | 0.9630986 | 26.20725 | 211375.707 | 99.19 |
|
||
| ^3B3u | 3 | 1.0815704 | 29.43103 | 237377.264 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4693360 | 12.77128 | 103007.345 | 96.32 |
|
||
| ^1B2u | 2 | 1.0024714 | 27.27864 | 220017.049 | 97.17 |
|
||
| ^1B2u | 3 | 1.0975896 | 29.86693 | 240893.068 | 96.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4551727 | 12.38588 | 99898.858 | 98.75 |
|
||
| ^3B2u | 2 | 0.9630986 | 26.20725 | 211375.707 | 99.19 |
|
||
| ^3B2u | 3 | 1.0815704 | 29.43103 | 237377.264 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7366902 | 20.04636 | 161684.809 | 97.00 |
|
||
| ^1B1g | 2 | 0.7374038 | 20.06578 | 161841.420 | 96.78 |
|
||
| ^1B1g | 3 | 1.1858245 | 32.26792 | 260258.384 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7226739 | 19.66496 | 158608.593 | 99.01 |
|
||
| ^3B1g | 2 | 0.7369997 | 20.05478 | 161752.743 | 98.93 |
|
||
| ^3B1g | 3 | 1.1781338 | 32.05865 | 258570.483 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5237306 | 14.25144 | 114945.588 | 96.88 |
|
||
| ^1B1u | 2 | 0.5456549 | 14.84803 | 119757.415 | 96.56 |
|
||
| ^1B1u | 3 | 1.0258473 | 27.91472 | 225147.455 | 96.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4957187 | 13.48919 | 108797.669 | 99.04 |
|
||
| ^3B1u | 2 | 0.5143537 | 13.99627 | 112887.578 | 98.96 |
|
||
| ^3B1u | 3 | 1.0049130 | 27.34507 | 220552.914 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4681873 | 12.74002 | 102755.236 | 96.88 |
|
||
| ^1B2g | 2 | 0.6242288 | 16.98613 | 137002.378 | 96.55 |
|
||
| ^1B2g | 3 | 1.1344460 | 30.86985 | 248982.120 | 94.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4534837 | 12.33992 | 99528.171 | 98.98 |
|
||
| ^3B2g | 2 | 0.6214571 | 16.91071 | 136394.057 | 98.82 |
|
||
| ^3B2g | 3 | 1.1270720 | 30.66919 | 247363.712 | 97.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4681873 | 12.74002 | 102755.236 | 96.88 |
|
||
| ^1B3g | 2 | 0.6242288 | 16.98613 | 137002.378 | 96.55 |
|
||
| ^1B3g | 3 | 1.1344460 | 30.86985 | 248982.120 | 94.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4534837 | 12.33992 | 99528.171 | 98.98 |
|
||
| ^3B3g | 2 | 0.6214571 | 16.91071 | 136394.057 | 98.82 |
|
||
| ^3B3g | 3 | 1.1270720 | 30.66919 | 247363.712 | 97.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5237303 | 14.25143 | 114945.510 | 96.88 |
|
||
| ^1Au | 2 | 0.5279889 | 14.36731 | 115880.177 | 96.96 |
|
||
| ^1Au | 3 | 1.4006036 | 38.11236 | 307396.950 | 94.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5143532 | 13.99626 | 112887.474 | 98.96 |
|
||
| ^3Au | 2 | 0.5292765 | 14.40235 | 116162.763 | 98.89 |
|
||
| ^3Au | 3 | 1.3930759 | 37.90752 | 305744.826 | 98.30 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.7972403523
|
||
2 ^1Ag -197.7252426710
|
||
3 ^1Ag -197.4624287627
|
||
1 ^3Ag -197.8328065041
|
||
2 ^3Ag -197.8119710863
|
||
3 ^3Ag -197.5211175012
|
||
1 ^1B3u -198.0653083754
|
||
2 ^1B3u -197.5321729323
|
||
3 ^1B3u -197.4370547875
|
||
1 ^3B3u -198.0794716836
|
||
2 ^3B3u -197.5715457814
|
||
3 ^3B3u -197.4530739720
|
||
1 ^1B2u -198.0653083754
|
||
2 ^1B2u -197.5321729323
|
||
3 ^1B2u -197.4370547875
|
||
1 ^3B2u -198.0794716836
|
||
2 ^3B2u -197.5715457814
|
||
3 ^3B2u -197.4530739720
|
||
1 ^1B1g -197.7979541727
|
||
2 ^1B1g -197.7972406015
|
||
3 ^1B1g -197.3488199168
|
||
1 ^3B1g -197.8119704478
|
||
2 ^3B1g -197.7976446427
|
||
3 ^3B1g -197.3565105597
|
||
1 ^1B1u -198.0109137365
|
||
2 ^1B1u -197.9889894403
|
||
3 ^1B1u -197.5087970820
|
||
1 ^3B1u -198.0389257176
|
||
2 ^3B1u -198.0202907219
|
||
3 ^3B1u -197.5297313509
|
||
1 ^1B2g -198.0664570678
|
||
2 ^1B2g -197.9104156055
|
||
3 ^1B2g -197.4001983551
|
||
1 ^3B2g -198.0811606569
|
||
2 ^3B2g -197.9131873195
|
||
3 ^3B2g -197.4075723635
|
||
1 ^1B3g -198.0664570678
|
||
2 ^1B3g -197.9104156055
|
||
3 ^1B3g -197.4001983551
|
||
1 ^3B3g -198.0811606569
|
||
2 ^3B3g -197.9131873195
|
||
3 ^3B3g -197.4075723635
|
||
1 ^1Au -198.0109140938
|
||
2 ^1Au -198.0066554360
|
||
3 ^1Au -197.1340408049
|
||
1 ^3Au -198.0202911929
|
||
2 ^3Au -198.0053678784
|
||
3 ^3Au -197.1415684331
|
||
|
||
|
||
Total SCF energy: -198.0059834266
|
||
Total RSTAR energy: -198.5346443765
|
||
Total CCSD energy: -198.5360363110
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7417328 | 20.18358 | 162791.522 | 97.36 |
|
||
| ^1Ag | 2 | 0.8234324 | 22.40674 | 180722.530 | 96.91 |
|
||
| ^1Ag | 3 | 1.0797284 | 29.38091 | 236972.998 | 96.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7050151 | 19.18444 | 154732.921 | 99.22 |
|
||
| ^3Ag | 2 | 0.7268665 | 19.77904 | 159528.749 | 99.10 |
|
||
| ^3Ag | 3 | 1.0174636 | 27.68659 | 223307.450 | 98.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4798410 | 13.05714 | 105312.929 | 96.68 |
|
||
| ^1B3u | 2 | 1.0055038 | 27.36115 | 220682.565 | 97.02 |
|
||
| ^1B3u | 3 | 1.1025141 | 30.00093 | 241973.874 | 96.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4647222 | 12.64573 | 101994.736 | 98.96 |
|
||
| ^3B3u | 2 | 0.9638624 | 26.22803 | 211543.337 | 99.19 |
|
||
| ^3B3u | 3 | 1.0849469 | 29.52291 | 238118.322 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4798410 | 13.05714 | 105312.929 | 96.68 |
|
||
| ^1B2u | 2 | 1.0055038 | 27.36115 | 220682.565 | 97.02 |
|
||
| ^1B2u | 3 | 1.1025141 | 30.00093 | 241973.874 | 96.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4647222 | 12.64573 | 101994.736 | 98.96 |
|
||
| ^3B2u | 2 | 0.9638624 | 26.22803 | 211543.337 | 99.19 |
|
||
| ^3B2u | 3 | 1.0849469 | 29.52291 | 238118.322 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7413717 | 20.17375 | 162712.290 | 97.05 |
|
||
| ^1B1g | 2 | 0.7417323 | 20.18356 | 162791.429 | 96.78 |
|
||
| ^1B1g | 3 | 1.1908579 | 32.40489 | 261363.099 | 92.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7268688 | 19.77911 | 159529.267 | 99.10 |
|
||
| ^3B1g | 2 | 0.7413254 | 20.17249 | 162702.128 | 99.01 |
|
||
| ^3B1g | 3 | 1.1848388 | 32.24110 | 260042.065 | 98.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5290548 | 14.39631 | 116114.102 | 96.94 |
|
||
| ^1B1u | 2 | 0.5535765 | 15.06358 | 121496.002 | 96.74 |
|
||
| ^1B1u | 3 | 1.0370552 | 28.21971 | 227607.311 | 96.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4997026 | 13.59760 | 109672.044 | 99.14 |
|
||
| ^3B1u | 2 | 0.5194544 | 14.13507 | 114007.057 | 99.06 |
|
||
| ^3B1u | 3 | 1.0134240 | 27.57667 | 222420.849 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4731245 | 12.87437 | 103838.824 | 96.88 |
|
||
| ^1B2g | 2 | 0.6312712 | 17.17776 | 138548.020 | 96.73 |
|
||
| ^1B2g | 3 | 1.1473101 | 31.21990 | 251805.466 | 93.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4579845 | 12.46239 | 100515.979 | 99.06 |
|
||
| ^3B2g | 2 | 0.6278777 | 17.08542 | 137803.224 | 98.96 |
|
||
| ^3B2g | 3 | 1.1390903 | 30.99622 | 250001.428 | 97.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4731245 | 12.87437 | 103838.824 | 96.88 |
|
||
| ^1B3g | 2 | 0.6312712 | 17.17776 | 138548.020 | 96.73 |
|
||
| ^1B3g | 3 | 1.1473101 | 31.21990 | 251805.466 | 93.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4579845 | 12.46239 | 100515.979 | 99.06 |
|
||
| ^3B3g | 2 | 0.6278777 | 17.08542 | 137803.224 | 98.96 |
|
||
| ^3B3g | 3 | 1.1390903 | 30.99622 | 250001.428 | 97.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5290549 | 14.39631 | 116114.118 | 96.94 |
|
||
| ^1Au | 2 | 0.5335946 | 14.51985 | 117110.488 | 97.06 |
|
||
| ^1Au | 3 | 1.3656582 | 37.16145 | 299727.321 | 0.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5194532 | 14.13504 | 114006.791 | 99.06 |
|
||
| ^3Au | 2 | 0.5348282 | 14.55341 | 117381.213 | 99.01 |
|
||
| ^3Au | 3 | 1.3444950 | 36.58557 | 295082.537 | 0.30 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.7943035526
|
||
2 ^1Ag -197.7126038667
|
||
3 ^1Ag -197.4563078784
|
||
1 ^3Ag -197.8310212427
|
||
2 ^3Ag -197.8091698398
|
||
3 ^3Ag -197.5185726955
|
||
1 ^1B3u -198.0561952960
|
||
2 ^1B3u -197.5305325502
|
||
3 ^1B3u -197.4335222080
|
||
1 ^3B3u -198.0713140952
|
||
2 ^3B3u -197.5721739364
|
||
3 ^3B3u -197.4510893942
|
||
1 ^1B2u -198.0561952960
|
||
2 ^1B2u -197.5305325502
|
||
3 ^1B2u -197.4335222080
|
||
1 ^3B2u -198.0713140952
|
||
2 ^3B2u -197.5721739364
|
||
3 ^3B2u -197.4510893942
|
||
1 ^1B1g -197.7946645618
|
||
2 ^1B1g -197.7943039773
|
||
3 ^1B1g -197.3451783996
|
||
1 ^3B1g -197.8091674831
|
||
2 ^3B1g -197.7947108631
|
||
3 ^3B1g -197.3511974722
|
||
1 ^1B1u -198.0069815314
|
||
2 ^1B1u -197.9824597867
|
||
3 ^1B1u -197.4989810874
|
||
1 ^3B1u -198.0363337056
|
||
2 ^3B1u -198.0165819332
|
||
3 ^3B1u -197.5226123450
|
||
1 ^1B2g -198.0629118104
|
||
2 ^1B2g -197.9047650768
|
||
3 ^1B2g -197.3887261804
|
||
1 ^3B2g -198.0780518095
|
||
2 ^3B2g -197.9081586184
|
||
3 ^3B2g -197.3969459825
|
||
1 ^1B3g -198.0629118104
|
||
2 ^1B3g -197.9047650768
|
||
3 ^1B3g -197.3887261804
|
||
1 ^3B3g -198.0780518095
|
||
2 ^3B3g -197.9081586184
|
||
3 ^3B3g -197.3969459825
|
||
1 ^1Au -198.0069814575
|
||
2 ^1Au -198.0024416630
|
||
3 ^1Au -197.1703781376
|
||
1 ^3Au -198.0165831474
|
||
2 ^3Au -198.0012081460
|
||
3 ^3Au -197.1915413345
|
||
|
||
|
||
Total SCF energy: -198.0059834266
|
||
Total RSTAR energy: -198.5360363110
|
||
Total CC3 energy: -198.5482788530
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7433018 | 20.22627 | 163135.887 | 96.72 |
|
||
| ^1Ag | 2 | 0.8237845 | 22.41632 | 180799.795 | 95.80 |
|
||
| ^1Ag | 3 | 1.0704603 | 29.12871 | 234938.868 | 76.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7082397 | 19.27218 | 155440.654 | 99.02 |
|
||
| ^3Ag | 2 | 0.7292566 | 19.84408 | 160053.312 | 98.86 |
|
||
| ^3Ag | 3 | 1.0184562 | 27.71360 | 223525.306 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4812299 | 13.09493 | 105617.761 | 95.61 |
|
||
| ^1B3u | 2 | 1.0057444 | 27.36770 | 220735.372 | 95.93 |
|
||
| ^1B3u | 3 | 1.0802497 | 29.39509 | 237087.403 | 17.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4668275 | 12.70302 | 102456.797 | 98.60 |
|
||
| ^3B3u | 2 | 0.9647879 | 26.25322 | 211746.474 | 98.95 |
|
||
| ^3B3u | 3 | 1.0654844 | 28.99331 | 233846.794 | 13.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4812299 | 13.09493 | 105617.761 | 95.61 |
|
||
| ^1B2u | 2 | 1.0057444 | 27.36770 | 220735.372 | 95.93 |
|
||
| ^1B2u | 3 | 1.0802497 | 29.39509 | 237087.403 | 17.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4668275 | 12.70302 | 102456.797 | 98.60 |
|
||
| ^3B2u | 2 | 0.9647879 | 26.25322 | 211746.474 | 98.95 |
|
||
| ^3B2u | 3 | 1.0654844 | 28.99331 | 233846.794 | 13.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7433034 | 20.22631 | 163136.238 | 95.90 |
|
||
| ^1B1g | 2 | 0.7433121 | 20.22655 | 163138.152 | 96.23 |
|
||
| ^1B1g | 3 | 1.0562932 | 28.74320 | 231829.566 | 0.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7292606 | 19.84419 | 160054.198 | 98.86 |
|
||
| ^3B1g | 2 | 0.7433593 | 20.22784 | 163148.517 | 98.74 |
|
||
| ^3B1g | 3 | 1.0111115 | 27.51374 | 221913.313 | 0.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5308635 | 14.44553 | 116511.072 | 96.10 |
|
||
| ^1B1u | 2 | 0.5550052 | 15.10246 | 121809.562 | 95.77 |
|
||
| ^1B1u | 3 | 1.0369384 | 28.21653 | 227581.676 | 93.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5026289 | 13.67723 | 110314.294 | 98.89 |
|
||
| ^3B1u | 2 | 0.5217983 | 14.19885 | 114521.489 | 98.79 |
|
||
| ^3B1u | 3 | 1.0145203 | 27.60650 | 222661.478 | 98.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4741548 | 12.90241 | 104064.946 | 96.05 |
|
||
| ^1B2g | 2 | 0.6327129 | 17.21699 | 138864.435 | 95.71 |
|
||
| ^1B2g | 3 | 1.1188647 | 30.44586 | 245562.422 | 61.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4597600 | 12.51071 | 100905.655 | 98.79 |
|
||
| ^3B2g | 2 | 0.6299332 | 17.14135 | 138254.359 | 98.62 |
|
||
| ^3B2g | 3 | 1.1065838 | 30.11168 | 242867.076 | 51.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4741548 | 12.90241 | 104064.946 | 96.05 |
|
||
| ^1B3g | 2 | 0.6327129 | 17.21699 | 138864.435 | 95.71 |
|
||
| ^1B3g | 3 | 1.1188647 | 30.44586 | 245562.422 | 61.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4597600 | 12.51071 | 100905.655 | 98.79 |
|
||
| ^3B3g | 2 | 0.6299332 | 17.14135 | 138254.359 | 98.62 |
|
||
| ^3B3g | 3 | 1.1065838 | 30.11168 | 242867.076 | 51.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5308571 | 14.44536 | 116509.659 | 96.10 |
|
||
| ^1Au | 2 | 0.5355237 | 14.57234 | 117533.856 | 96.24 |
|
||
| ^1Au | 3 | 1.0521057 | 28.62925 | 230910.507 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5218052 | 14.19904 | 114522.999 | 98.79 |
|
||
| ^3Au | 2 | 0.5368761 | 14.60914 | 117830.680 | 98.71 |
|
||
| ^3Au | 3 | 1.0707426 | 29.13639 | 235000.830 | 0.01 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.8049770526
|
||
2 ^1Ag -197.7244943671
|
||
3 ^1Ag -197.4778185966
|
||
1 ^3Ag -197.8400391153
|
||
2 ^3Ag -197.8190222979
|
||
3 ^3Ag -197.5298226121
|
||
1 ^1B3u -198.0670489221
|
||
2 ^1B3u -197.5425344872
|
||
3 ^1B3u -197.4680291506
|
||
1 ^3B3u -198.0814513315
|
||
2 ^3B3u -197.5834909188
|
||
3 ^3B3u -197.4827944539
|
||
1 ^1B2u -198.0670489221
|
||
2 ^1B2u -197.5425344872
|
||
3 ^1B2u -197.4680291506
|
||
1 ^3B2u -198.0814513315
|
||
2 ^3B2u -197.5834909188
|
||
3 ^3B2u -197.4827944539
|
||
1 ^1B1g -197.8049754529
|
||
2 ^1B1g -197.8049667317
|
||
3 ^1B1g -197.4919856213
|
||
1 ^3B1g -197.8190182603
|
||
2 ^3B1g -197.8049195072
|
||
3 ^3B1g -197.5371673924
|
||
1 ^1B1u -198.0174153452
|
||
2 ^1B1u -197.9932736445
|
||
3 ^1B1u -197.5113404298
|
||
1 ^3B1u -198.0456499438
|
||
2 ^3B1u -198.0264805519
|
||
3 ^3B1u -197.5337585034
|
||
1 ^1B2g -198.0741240649
|
||
2 ^1B2g -197.9155659258
|
||
3 ^1B2g -197.4294141206
|
||
1 ^3B2g -198.0885188569
|
||
2 ^3B2g -197.9183456377
|
||
3 ^3B2g -197.4416950240
|
||
1 ^1B3g -198.0741240649
|
||
2 ^1B3g -197.9155659258
|
||
3 ^1B3g -197.4294141206
|
||
1 ^3B3g -198.0885188569
|
||
2 ^3B3g -197.9183456377
|
||
3 ^3B3g -197.4416950240
|
||
1 ^1Au -198.0174217801
|
||
2 ^1Au -198.0127551968
|
||
3 ^1Au -197.4961731614
|
||
1 ^3Au -198.0264736714
|
||
2 ^3Au -198.0114027661
|
||
3 ^3Au -197.4775362776
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 138636.868 34775.430
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 05:44:11 2020
|
||
Host name : nazare092.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 38 hours 30 minutes 40 seconds
|
||
Total wall time used in DALTON: 9 hours 39 minutes 37 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 05:44:11 2020
|
||
Host name : nazare092.cluster
|