16350 lines
689 KiB
Plaintext
16350 lines
689 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 Oct 9 11:50:26 2019
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Host name : nazare087.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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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
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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||
.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.400
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|
||
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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||
|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
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****************************************************************************
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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-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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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 1.20000000 Isotope 1
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|
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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||
|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
|
||
|
||
|
||
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: 1.270025 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.270025
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 15.321873 0.000000 1.000000 0.000000
|
||
IC 15.321873 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 32984.15 MHz ( 1.100233 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 33.750000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
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 pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.38 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.10 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
|
||
-26.387861 -1.867184 -0.781618
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.820906
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.820906
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.388667 -1.420117 -0.524952
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.639094
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.639094
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:50:26 2019
|
||
Host name : nazare087.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 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 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 )
|
||
@ 1 -198.571735425 2.38D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000014
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.745037307 5.27D-01 -1.73D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997388
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.754165381 1.15D-01 -9.13D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000297
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.755010529 3.77D-02 -8.45D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999158
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.755077306 6.70D-03 -6.68D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999484
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.755079590 7.22D-04 -2.28D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999434
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.755079625 8.51D-05 -3.43D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999437
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.755079625 6.60D-06 -5.62D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999437
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.755079625 4.41D-07 -3.30D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.755079625068 4.41D-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 -26.41477279 -1.85326472 -0.80659065 0.68426966 0.91558614
|
||
2.03237469 2.63681963 3.22731358 3.96442097 6.55290860
|
||
6.98231654 8.70139436 8.88812243 10.07478513 13.41493860
|
||
22.08305980
|
||
|
||
2 B3u -0.84614104 0.81510797 1.89636817 3.75516598 6.72380667
|
||
7.28553718 8.78529993 8.87730858
|
||
|
||
3 B2u -0.84614104 0.81510797 1.89636817 3.75516598 6.72380667
|
||
7.28553718 8.78529993 8.87730858
|
||
|
||
4 B1g 2.03237469 6.98231654 8.70139436
|
||
|
||
5 B1u -26.41442418 -1.45372056 0.22558505 0.78785752 1.26241631
|
||
2.37723522 3.19284142 3.47691412 5.83036455 7.61121916
|
||
8.85479485 8.90271489 9.45693474 12.36485327 14.53611234
|
||
22.38162025
|
||
|
||
6 B2g -0.63158470 0.94628771 2.97595862 4.10106103 7.36672986
|
||
8.19437924 9.04679340 9.69067072
|
||
|
||
7 B3g -0.63158470 0.94628771 2.97595862 4.10106103 7.36672986
|
||
8.19437924 9.04679340 9.69067072
|
||
|
||
8 Au 2.37723522 7.61121916 8.90271489
|
||
|
||
E(LUMO) : 0.22558505 au (symmetry 5)
|
||
- E(HOMO) : -0.63158470 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.85716975 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.167 0.033
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.755079625068
|
||
@ Nuclear repulsion: 33.750000000000
|
||
@ Electronic energy: -232.505079625068
|
||
|
||
@ Final gradient norm: 0.000000440932
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:50:26 2019
|
||
Host name : nazare087.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7038 -0.0021 0.0019 -0.0369 -0.0117 0.0000 0.0099
|
||
2 F :s -0.0113 0.6521 0.1943 0.2003 -0.0466 0.0000 0.1566
|
||
3 F :s 0.0038 0.0005 -0.0090 0.5234 -0.1042 -0.0000 0.1750
|
||
4 F :s 0.0011 -0.0556 0.1243 -2.0499 0.1346 -0.0000 -0.5058
|
||
5 F :pz -0.0024 -0.1292 0.6345 0.0896 0.0520 0.0000 -0.0519
|
||
6 F :pz 0.0012 -0.0110 0.0263 0.0971 1.0173 0.0000 -0.6506
|
||
7 F :pz 0.0007 0.0280 -0.0308 -0.1667 -1.0451 -0.0000 0.4638
|
||
8 F :dxx 0.0009 -0.0010 0.0014 0.0519 -0.0048 0.0052 0.0225
|
||
9 F :dyy 0.0009 -0.0010 0.0014 0.0519 -0.0048 -0.0052 0.0225
|
||
10 F :dzz 0.0008 0.0030 -0.0056 0.0533 -0.0143 -0.0000 -0.0027
|
||
11 F :dxx 0.0015 -0.0008 -0.0029 0.3681 -0.0631 -0.3413 0.3289
|
||
12 F :dyy 0.0015 -0.0008 -0.0029 0.3681 -0.0631 0.3413 0.3289
|
||
13 F :dzz 0.0015 0.0121 -0.0267 0.3794 -0.1085 -0.0000 -0.2829
|
||
14 F :fxxz 0.0001 0.0012 -0.0024 -0.0090 -0.0657 0.0085 0.0506
|
||
15 F :fyyz 0.0001 0.0012 -0.0024 -0.0090 -0.0657 -0.0085 0.0506
|
||
16 F :fzzz 0.0000 -0.0014 0.0010 -0.0059 -0.0703 0.0000 0.0398
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s 0.6733 -0.0011 0.3044 -0.0000 0.0000 -0.0217
|
||
2 F :s 3.0846 0.0647 0.9182 -0.0000 0.0000 -0.0425
|
||
3 F :s -0.9905 -0.0276 -0.3651 0.0000 -0.0000 -0.0063
|
||
4 F :s 0.6539 -0.0698 -0.2117 0.0000 -0.0000 0.0262
|
||
5 F :pz 0.0436 -2.5462 0.0807 0.0000 -0.0000 -0.1865
|
||
6 F :pz -0.1549 4.0404 1.0421 0.0000 0.0000 3.0537
|
||
7 F :pz -0.0417 0.1231 -0.2232 0.0000 -0.0000 -0.4326
|
||
8 F :dxx -0.1405 0.0014 -0.1118 -0.0211 0.4064 0.1385
|
||
9 F :dyy -0.1405 0.0014 -0.1118 0.0211 -0.4064 0.1385
|
||
10 F :dzz -0.1408 -0.0014 0.0315 0.0000 -0.0000 -0.2511
|
||
11 F :dxx -0.8127 -0.0608 -0.0618 -0.0150 -0.1905 -0.1040
|
||
12 F :dyy -0.8127 -0.0608 -0.0618 0.0150 0.1905 -0.1040
|
||
13 F :dzz -0.7274 0.0565 -0.1590 -0.0000 -0.0000 0.1400
|
||
14 F :fxxz 0.0225 -0.2685 0.0521 -0.3461 -0.0261 -0.5376
|
||
15 F :fyyz 0.0225 -0.2685 0.0521 0.3461 0.0261 -0.5376
|
||
16 F :fzzz 0.0014 -0.3074 -0.3296 -0.0000 0.0000 -0.4423
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6719 -0.2317 0.2347 -2.4225 0.2097 0.0000 0.0136
|
||
2 F :px 0.0074 -0.8863 -0.1791 3.9796 -0.5220 0.0000 -1.9588
|
||
3 F :px -0.0251 0.8794 -0.0151 0.2394 0.0220 -0.0000 0.2257
|
||
4 F :dxz -0.0044 -0.0004 0.0032 0.0029 -0.0207 0.0000 0.6663
|
||
5 F :dxz -0.0194 0.0309 0.6113 0.1057 0.0864 -0.0000 -0.3169
|
||
6 F :fxxx -0.0012 0.0628 0.0135 -0.2904 -0.0600 -0.1440 0.3217
|
||
7 F :fxyy -0.0012 0.0628 0.0135 -0.2904 -0.0600 0.4321 0.3217
|
||
8 F :fxzz 0.0033 0.0607 0.0063 -0.2771 0.4729 -0.0000 0.3166
|
||
|
||
Orbital 8
|
||
1 F :px 0.0848
|
||
2 F :px 2.5359
|
||
3 F :px -0.3551
|
||
4 F :dxz 0.4730
|
||
5 F :dxz -0.1838
|
||
6 F :fxxx -0.4368
|
||
7 F :fxyy -0.4368
|
||
8 F :fxzz -0.4415
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6719 -0.2317 0.2347 -2.4225 0.2097 0.0000 0.0136
|
||
2 F :py 0.0074 -0.8863 -0.1791 3.9796 -0.5220 0.0000 -1.9588
|
||
3 F :py -0.0251 0.8794 -0.0151 0.2394 0.0220 -0.0000 0.2257
|
||
4 F :dyz -0.0044 -0.0004 0.0032 0.0029 -0.0207 0.0000 0.6663
|
||
5 F :dyz -0.0194 0.0309 0.6113 0.1057 0.0864 -0.0000 -0.3169
|
||
6 F :fxxy -0.0012 0.0628 0.0135 -0.2904 -0.0600 0.4321 0.3217
|
||
7 F :fyyy -0.0012 0.0628 0.0135 -0.2904 -0.0600 -0.1440 0.3217
|
||
8 F :fyzz 0.0033 0.0607 0.0063 -0.2771 0.4729 -0.0000 0.3166
|
||
|
||
Orbital 8
|
||
1 F :py 0.0848
|
||
2 F :py 2.5359
|
||
3 F :py -0.3551
|
||
4 F :dyz 0.4730
|
||
5 F :dyz -0.1838
|
||
6 F :fxxy -0.4368
|
||
7 F :fyyy -0.4368
|
||
8 F :fyzz -0.4415
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0104 0.0422 0.8129
|
||
2 F :dxy 0.6826 0.0301 -0.3811
|
||
3 F :fxyz -0.0170 0.6921 -0.0522
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7036 0.0006 0.0052 0.0627 -0.1241 0.0000 -0.2528
|
||
2 F :s -0.0124 0.7204 -0.2737 0.0831 -0.6658 0.0000 -0.9596
|
||
3 F :s 0.0043 0.0035 -0.0085 -0.2374 -0.7185 -0.0000 -0.0142
|
||
4 F :s -0.0004 0.0314 -0.5095 0.1697 6.0701 -0.0000 2.9717
|
||
5 F :pz -0.0029 0.1297 0.7112 -0.4025 0.0807 0.0000 -1.0319
|
||
6 F :pz 0.0027 -0.0144 -0.0640 -0.5096 0.3607 0.0000 1.1463
|
||
7 F :pz 0.0017 -0.0253 0.5339 1.2745 -2.4085 0.0000 -1.3096
|
||
8 F :dxx 0.0010 0.0014 -0.0043 -0.0311 -0.0475 0.0007 0.0253
|
||
9 F :dyy 0.0010 0.0014 -0.0043 -0.0311 -0.0475 -0.0007 0.0253
|
||
10 F :dzz 0.0009 -0.0013 0.0033 -0.0193 -0.0641 0.0000 0.0059
|
||
11 F :dxx 0.0019 0.0031 -0.0027 -0.1319 -0.5669 -0.3698 -0.3009
|
||
12 F :dyy 0.0019 0.0031 -0.0027 -0.1319 -0.5669 0.3698 -0.3009
|
||
13 F :dzz 0.0012 -0.0017 0.0004 -0.2335 -0.5593 -0.0000 0.5790
|
||
14 F :fxxz -0.0001 0.0003 0.0058 0.0315 -0.0232 -0.0043 -0.0832
|
||
15 F :fyyz -0.0001 0.0003 0.0058 0.0315 -0.0232 0.0043 -0.0832
|
||
16 F :fzzz 0.0000 0.0009 0.0068 0.0367 -0.0185 -0.0000 -0.0909
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.5497 -0.1171 -0.0000 -0.0006 0.0000
|
||
2 F :s -2.5845 -0.6028 0.0000 -0.0915 0.0000
|
||
3 F :s 1.1658 0.1941 -0.0000 0.1886 -0.0000
|
||
4 F :s -3.3210 0.0595 0.0000 -1.5735 -0.0000
|
||
5 F :pz -0.3579 2.4505 -0.0000 0.2863 -0.0000
|
||
6 F :pz 0.4483 -4.5587 0.0000 -1.0678 0.0000
|
||
7 F :pz 1.0798 -0.6702 -0.0000 0.6816 0.0000
|
||
8 F :dxx 0.1464 0.0075 0.0595 -0.2035 0.4090
|
||
9 F :dyy 0.1464 0.0075 -0.0595 -0.2035 -0.4090
|
||
10 F :dzz 0.1286 0.0330 -0.0000 0.4662 0.0000
|
||
11 F :dxx 1.0487 0.0882 -0.0076 0.3179 -0.2246
|
||
12 F :dyy 1.0487 0.0882 0.0076 0.3179 0.2246
|
||
13 F :dzz 0.8299 0.8342 -0.0000 -0.0556 -0.0000
|
||
14 F :fxxz -0.0303 0.1744 -0.3562 0.2209 0.0622
|
||
15 F :fyyz -0.0303 0.1744 0.3562 0.2209 -0.0622
|
||
16 F :fzzz -0.0431 0.3197 0.0000 0.0614 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7532 -0.1842 -0.3256 -2.5180 -0.0000 -0.2501 -0.1301
|
||
2 F :px -0.0044 -0.9074 0.5637 4.2179 -0.0000 -0.2864 3.4010
|
||
3 F :px 0.0264 1.3374 -0.3737 0.0648 -0.0000 0.1182 -0.5669
|
||
4 F :dxz 0.0003 0.0088 0.0036 0.0032 -0.0000 -0.4250 -0.3176
|
||
5 F :dxz 0.0020 -0.0022 0.9051 -0.1681 0.0000 0.1076 0.1683
|
||
6 F :fxxx 0.0004 0.0624 -0.0437 -0.2905 -0.1446 -0.0053 -0.5386
|
||
7 F :fxyy 0.0004 0.0624 -0.0437 -0.2905 0.4339 -0.0053 -0.5386
|
||
8 F :fxzz 0.0011 0.0627 -0.0231 -0.3217 0.0000 0.4700 -0.5205
|
||
|
||
Orbital 8
|
||
1 F :px 0.3323
|
||
2 F :px -1.7296
|
||
3 F :px -0.0388
|
||
4 F :dxz -0.6752
|
||
5 F :dxz 0.6965
|
||
6 F :fxxx 0.3065
|
||
7 F :fxyy 0.3065
|
||
8 F :fxzz -0.1048
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7532 -0.1842 -0.3256 -2.5180 -0.0000 -0.2501 -0.1301
|
||
2 F :py -0.0044 -0.9074 0.5637 4.2179 -0.0000 -0.2864 3.4010
|
||
3 F :py 0.0264 1.3374 -0.3737 0.0648 -0.0000 0.1182 -0.5669
|
||
4 F :dyz 0.0003 0.0088 0.0036 0.0032 -0.0000 -0.4250 -0.3176
|
||
5 F :dyz 0.0020 -0.0022 0.9051 -0.1681 0.0000 0.1076 0.1683
|
||
6 F :fxxy 0.0004 0.0624 -0.0437 -0.2905 0.4339 -0.0053 -0.5386
|
||
7 F :fyyy 0.0004 0.0624 -0.0437 -0.2905 -0.1446 -0.0053 -0.5386
|
||
8 F :fyzz 0.0011 0.0627 -0.0231 -0.3217 0.0000 0.4700 -0.5205
|
||
|
||
Orbital 8
|
||
1 F :py 0.3323
|
||
2 F :py -1.7296
|
||
3 F :py -0.0388
|
||
4 F :dyz -0.6752
|
||
5 F :dyz 0.6965
|
||
6 F :fxxy 0.3065
|
||
7 F :fyyy 0.3065
|
||
8 F :fyzz -0.1048
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0015 -0.1189 -0.8179
|
||
2 F :dxy 0.7396 0.0153 0.4492
|
||
3 F :fxyz 0.0086 0.7123 -0.1244
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:50:26 2019
|
||
Host name : nazare087.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4148
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4144
|
||
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 : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.2646181838267694
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2645926730008341
|
||
Iter. 2: Coupled cluster CC2 energy : -199.2694027801837251
|
||
Iter. 3: Coupled cluster CC2 energy : -199.2700011604755730
|
||
Iter. 4: Coupled cluster CC2 energy : -199.2699502690657312
|
||
Iter. 5: Coupled cluster CC2 energy : -199.2699464830539853
|
||
Iter. 6: Coupled cluster CC2 energy : -199.2699520478879549
|
||
Iter. 7: Coupled cluster CC2 energy : -199.2699516664002033
|
||
Iter. 8: Coupled cluster CC2 energy : -199.2699516628304650
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.269951662830
|
||
Final 2-norm of the CC vector function: 2.56833734D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7550796251
|
||
|
||
Total MP2 energy: -199.2646181838
|
||
|
||
Total CC2 energy: -199.2699516628
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0564586967 28.7477034989
|
||
2 1.1028859723 30.0110539330
|
||
3 1.1226654023 30.5492796017
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.213492966090968
|
||
@@ 1 2 -198.167065690494923
|
||
@@ 1 3 -198.147286260512544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0776 %
|
||
|
||
Double Excitation Contribution : 5.9224 %
|
||
|
||
||T1||/||T2|| : 3.9856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.403501 |
|
||
| 5 5 | 1 1 | 41 | | 0.851484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.083112 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.106137 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.077253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.193987
|
||
|
||
Printed all double excitations greater than 0.048672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8948 %
|
||
|
||
Double Excitation Contribution : 3.1052 %
|
||
|
||
||T1||/||T2|| : 5.5860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.205055 |
|
||
| 3 3 | 1 1 | 34 | | 0.205055 |
|
||
| 6 6 | 1 1 | 55 | | -0.664559 |
|
||
| 7 7 | 1 1 | 62 | | 0.664559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037051 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037051 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.060231 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.060231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.196870
|
||
|
||
Printed all double excitations greater than 0.035243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1692 %
|
||
|
||
Double Excitation Contribution : 3.8308 %
|
||
|
||
||T1||/||T2|| : 5.0104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.869288 |
|
||
| 5 5 | 1 1 | 41 | | 0.372064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.068049 |
|
||
| 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.063895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.196132
|
||
|
||
Printed all double excitations greater than 0.039145
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9662254015 26.2923306342
|
||
2 1.0187818264 27.7224637048
|
||
3 1.0671506912 29.0386474672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.303726261309009
|
||
@@ 1 2 -198.251169836410156
|
||
@@ 1 3 -198.202800971666591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2390 % / 0.8102 %
|
||
|
||
||T1||/||T2|| : 9.7111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.872084 |
|
||
| 6 6 | 1 1 | 55 | | -0.254080 |
|
||
| 7 7 | 1 1 | 62 | | -0.254080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.032990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3288 % / 0.4579 %
|
||
|
||
||T1||/||T2|| : 11.2300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.477228 |
|
||
| 2 2 | 1 1 | 27 | | -0.322589 |
|
||
| 3 3 | 1 1 | 34 | | -0.322589 |
|
||
| 5 5 | 1 1 | 41 | | 0.344765 |
|
||
| 6 6 | 1 1 | 55 | | -0.448085 |
|
||
| 7 7 | 1 1 | 62 | | -0.448085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.006619 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.007619 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.007638 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.004844 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.007619 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.007638 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.004844 |
|
||
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.005440 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.017093 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.005845 |
|
||
| 5 1 5 1 | 1 4 1 2 | 41 17 | (+) 837 | -0.004307 |
|
||
| 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003983 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.010405 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004522 |
|
||
| 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.006382 |
|
||
| 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.004605 |
|
||
| 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.003983 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.010405 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004522 |
|
||
| 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.006382 |
|
||
| 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.004605 |
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.007488 |
|
||
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.003656 |
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.004340 |
|
||
| 6 2 6 2 | 1 2 1 1 | 55 28 | (+) 1513 | 0.003662 |
|
||
| 6 2 6 2 | 1 3 1 1 | 55 29 | (-) 1514 | -0.003599 |
|
||
| 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.010694 |
|
||
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.003656 |
|
||
| 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.010694 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.004340 |
|
||
| 7 3 7 3 | 1 2 1 1 | 62 35 | (+) 1926 | 0.003662 |
|
||
| 7 3 7 3 | 1 3 1 1 | 62 36 | (-) 1927 | -0.003599 |
|
||
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.004144 |
|
||
| 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004652 |
|
||
| 6 5 6 5 | 1 3 1 1 | 55 43 | (+) 1528 | 0.003983 |
|
||
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.004144 |
|
||
| 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004652 |
|
||
| 7 5 7 5 | 1 3 1 1 | 62 43 | (+) 1934 | 0.003983 |
|
||
| 6 6 6 6 | 3 1 1 1 | 57 55 | (-) 1651 | 0.003739 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.014083 |
|
||
| 7 7 7 7 | 3 1 1 1 | 64 62 | (-) 2078 | 0.003739 |
|
||
| 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004096 |
|
||
| 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.004773 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.008744 |
|
||
| 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.005542 |
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 2826 | 0.005765 |
|
||
| 6 1 5 2 | 1 3 1 1 | 31 17 | (-) 2828 | -0.003601 |
|
||
| 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.004999 |
|
||
| 6 4 5 3 | 1 1 1 1 | 31 28 | (-) 2839 | 0.003601 |
|
||
| 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.004999 |
|
||
| 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.005671 |
|
||
| 5 6 6 5 | 4 1 1 1 | 41 31 | (-) 3197 | 0.003642 |
|
||
| 8 6 7 5 | 1 1 1 1 | 52 31 | (-) 3703 | -0.003642 |
|
||
| 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.004595 |
|
||
| 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.004595 |
|
||
| 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004096 |
|
||
| 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.004773 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.008744 |
|
||
| 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.005542 |
|
||
| 7 4 5 2 | 1 1 1 1 | 31 15 | (-) 4311 | 0.003601 |
|
||
| 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.004999 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 4314 | 0.005765 |
|
||
| 7 1 5 3 | 1 3 1 1 | 31 20 | (-) 4316 | 0.003601 |
|
||
| 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.004999 |
|
||
| 8 7 6 5 | 1 1 1 1 | 38 31 | (-) 4565 | -0.003642 |
|
||
| 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.005671 |
|
||
| 5 7 7 5 | 4 1 1 1 | 44 31 | (-) 4808 | -0.003642 |
|
||
| 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.004595 |
|
||
| 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.004595 |
|
||
| 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.008456 |
|
||
| 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.008456 |
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.014976 |
|
||
| 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006340 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.015210 |
|
||
| 5 5 1 1 | 3 1 2 2 | 17 15 | (-) 6170 | -0.003783 |
|
||
| 5 5 1 1 | 6 1 2 2 | 20 15 | (-) 6224 | -0.003867 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.008876 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.015844 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.012506 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006318 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.007801 |
|
||
| 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.008876 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.015844 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.012506 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006318 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.007801 |
|
||
| 1 5 5 1 | 1 1 1 1 | 43 1 | (-) 6923 | 0.003905 |
|
||
| 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.011474 |
|
||
| 1 5 5 1 | 4 1 1 2 | 46 15 | (-) 7069 | -0.004367 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.007283 |
|
||
| 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009032 |
|
||
| 2 5 6 1 | 2 1 1 2 | 57 15 | (-) 7630 | 0.003706 |
|
||
| 2 5 6 1 | 3 1 1 2 | 58 15 | (-) 7687 | -0.003793 |
|
||
| 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.005535 |
|
||
| 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009032 |
|
||
| 3 5 7 1 | 2 1 1 2 | 64 15 | (-) 8050 | 0.003706 |
|
||
| 3 5 7 1 | 3 1 1 2 | 65 15 | (-) 8114 | -0.003793 |
|
||
| 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.005535 |
|
||
| 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.007884 |
|
||
| 2 6 6 2 | 1 1 1 1 | 56 29 | (-) 7588 | 0.004631 |
|
||
| 2 6 6 2 | 3 1 1 1 | 58 29 | (-) 7701 | 0.003754 |
|
||
| 3 6 7 2 | 1 1 1 1 | 63 29 | (-) 8001 | 0.004072 |
|
||
| 2 7 6 3 | 1 1 1 1 | 56 36 | (-) 7595 | 0.004072 |
|
||
| 3 7 7 3 | 1 1 1 1 | 63 36 | (-) 8008 | 0.004631 |
|
||
| 3 7 7 3 | 3 1 1 1 | 65 36 | (-) 8135 | 0.003754 |
|
||
| 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.005500 |
|
||
| 2 1 6 5 | 2 1 1 1 | 57 43 | (+) 7658 | 0.003809 |
|
||
| 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.004884 |
|
||
| 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.005500 |
|
||
| 3 1 7 5 | 2 1 1 1 | 64 43 | (+) 8078 | 0.003809 |
|
||
| 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.004884 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.006956 |
|
||
| 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.003809 |
|
||
| 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.005121 |
|
||
| 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.003809 |
|
||
| 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.005121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199212
|
||
|
||
|
||
Printed all double excitations greater than 0.003548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2632 % / 0.5863 %
|
||
|
||
||T1||/||T2|| : 10.8035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.353201 |
|
||
| 3 3 | 1 1 | 34 | | -0.353201 |
|
||
| 6 6 | 1 1 | 55 | | 0.607886 |
|
||
| 7 7 | 1 1 | 62 | | -0.607886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.022315 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | 0.021404 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.022712 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.021404 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.022712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199149
|
||
|
||
|
||
Printed all double excitations greater than 0.018434
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2680934798 7.2951946843
|
||
2 0.9171453298 24.9567939461
|
||
3 1.0298180459 28.0227745124
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.001858182982772
|
||
@@ 2 2 -198.352806333009937
|
||
@@ 2 3 -198.240133616963845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6305 %
|
||
|
||
Double Excitation Contribution : 3.3695 %
|
||
|
||
||T1||/||T2|| : 5.3552
|
||
|
||
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 | 38 | | 0.968338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.101658 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.045308 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.039430 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.037976 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.040862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.196602
|
||
|
||
Printed all double excitations greater than 0.036712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2735 %
|
||
|
||
Double Excitation Contribution : 4.7265 %
|
||
|
||
||T1||/||T2|| : 4.4897
|
||
|
||
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 | 39 | | 0.956418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.046426 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.089897 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.047758 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.047781 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.048122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.195216
|
||
|
||
Printed all double excitations greater than 0.043481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0773 %
|
||
|
||
Double Excitation Contribution : 5.9227 %
|
||
|
||
||T1||/||T2|| : 3.9855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.963561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | -0.049550 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.055696 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.062252 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.139914 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.058581 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.052815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.193987
|
||
|
||
Printed all double excitations greater than 0.048673
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2142654493 5.8304594642
|
||
2 0.8946437138 24.3444938280
|
||
3 1.0035739555 27.3086364862
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.055686213516452
|
||
@@ 2 2 -198.375307949003798
|
||
@@ 2 3 -198.266377707330264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9939 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2648 % / 0.7413 %
|
||
|
||
||T1||/||T2|| : 9.9192
|
||
|
||
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 | 38 | | 0.977367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.043902 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.021454 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.025615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.198991
|
||
|
||
|
||
Printed all double excitations greater than 0.020061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4976 % / 0.9858 %
|
||
|
||
||T1||/||T2|| : 8.1496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.253588 |
|
||
| 5 6 | 2 1 | 39 | | 0.941040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.043257 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.040830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198511
|
||
|
||
|
||
Printed all double excitations greater than 0.024358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9201 % / 1.4986 %
|
||
|
||
||T1||/||T2|| : 6.3518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.947457 |
|
||
| 5 6 | 2 1 | 39 | | 0.217606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.063635 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.032660 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.033293 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.071568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197567
|
||
|
||
|
||
Printed all double excitations greater than 0.031104
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2680934798 7.2951946843
|
||
2 0.9171453298 24.9567939461
|
||
3 1.0298180459 28.0227745124
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.001858182982772
|
||
@@ 3 2 -198.352806333009909
|
||
@@ 3 3 -198.240133616963874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6305 %
|
||
|
||
Double Excitation Contribution : 3.3695 %
|
||
|
||
||T1||/||T2|| : 5.3552
|
||
|
||
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 | 41 | | 0.968338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.045308 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.037976 |
|
||
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.039430 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.101658 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.040862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.196602
|
||
|
||
Printed all double excitations greater than 0.036712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2735 %
|
||
|
||
Double Excitation Contribution : 4.7265 %
|
||
|
||
||T1||/||T2|| : 4.4897
|
||
|
||
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 | 42 | | 0.956418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.046426 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.089897 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.047758 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.048122 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.047781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.195216
|
||
|
||
Printed all double excitations greater than 0.043481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0773 %
|
||
|
||
Double Excitation Contribution : 5.9227 %
|
||
|
||
||T1||/||T2|| : 3.9855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.963561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | -0.049550 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.055696 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.052815 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.062252 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.139914 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.058581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.193987
|
||
|
||
Printed all double excitations greater than 0.048673
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2142654493 5.8304594642
|
||
2 0.8946437138 24.3444938280
|
||
3 1.0035739555 27.3086364862
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.055686213516424
|
||
@@ 3 2 -198.375307949003798
|
||
@@ 3 3 -198.266377707330264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9939 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2648 % / 0.7413 %
|
||
|
||
||T1||/||T2|| : 9.9192
|
||
|
||
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 | 41 | | 0.977367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.021454 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.043902 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.025615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.198991
|
||
|
||
|
||
Printed all double excitations greater than 0.020061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4976 % / 0.9858 %
|
||
|
||
||T1||/||T2|| : 8.1496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.253588 |
|
||
| 5 7 | 2 1 | 42 | | 0.941040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.043257 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.040830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198511
|
||
|
||
|
||
Printed all double excitations greater than 0.024358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9201 % / 1.4986 %
|
||
|
||
||T1||/||T2|| : 6.3518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.947457 |
|
||
| 5 7 | 2 1 | 42 | | 0.217606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.063635 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.032660 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.033293 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.071568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197567
|
||
|
||
|
||
Printed all double excitations greater than 0.031104
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0988181371 29.9003625048
|
||
2 1.1028861260 30.0110581148
|
||
3 1.1543625494 31.4118028494
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.171133525755209
|
||
@@ 4 2 -198.167065536816438
|
||
@@ 4 3 -198.115589113428655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9899 %
|
||
|
||
Double Excitation Contribution : 3.0101 %
|
||
|
||
||T1||/||T2|| : 5.6764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.243742 |
|
||
| 3 2 | 1 1 | 7 | | -0.243738 |
|
||
| 6 7 | 1 1 | 31 | | 0.651605 |
|
||
| 7 6 | 1 1 | 24 | | -0.651591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.056653 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.056655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.196967
|
||
|
||
Printed all double excitations greater than 0.034699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5710 %
|
||
|
||
Double Excitation Contribution : 3.4290 %
|
||
|
||
||T1||/||T2|| : 5.3069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.204712 |
|
||
| 3 2 | 1 1 | 7 | | 0.204714 |
|
||
| 6 7 | 1 1 | 31 | | 0.663446 |
|
||
| 7 6 | 1 1 | 24 | | 0.663450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.060131 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.060132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196541
|
||
|
||
Printed all double excitations greater than 0.037035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5466 %
|
||
|
||
Double Excitation Contribution : 6.4534 %
|
||
|
||
||T1||/||T2|| : 3.8073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.658053 |
|
||
| 3 2 | 1 1 | 7 | | 0.658249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.055121 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.055097 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.104226 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.104194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.193439
|
||
|
||
Printed all double excitations greater than 0.050807
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0671501088 29.0386316213
|
||
2 1.0997443598 29.9255663062
|
||
3 1.1479842392 31.2382401986
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.202801553992771
|
||
@@ 4 2 -198.170207303068594
|
||
@@ 4 3 -198.121967423676239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2632 % / 0.5863 %
|
||
|
||
||T1||/||T2|| : 10.8033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.353209 |
|
||
| 3 2 | 1 1 | 7 | | 0.353203 |
|
||
| 6 7 | 1 1 | 31 | | 0.607888 |
|
||
| 7 6 | 1 1 | 24 | | 0.607879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.021405 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.022714 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.021406 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.022714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199149
|
||
|
||
|
||
Printed all double excitations greater than 0.018434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3631 % / 0.7888 %
|
||
|
||
||T1||/||T2|| : 9.2637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.245105 |
|
||
| 3 2 | 1 1 | 7 | | -0.245102 |
|
||
| 6 7 | 1 1 | 31 | | 0.658189 |
|
||
| 7 6 | 1 1 | 24 | | -0.658179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.027010 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.028664 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.027011 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.028665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0730 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1509 % / 1.7761 %
|
||
|
||
||T1||/||T2|| : 5.7589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.607337 |
|
||
| 3 2 | 1 1 | 7 | | 0.607272 |
|
||
| 6 7 | 1 1 | 31 | | -0.340299 |
|
||
| 7 6 | 1 1 | 24 | | -0.340252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.049307 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.049318 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.034642 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.034646 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.053469 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.053481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.197051
|
||
|
||
|
||
Printed all double excitations greater than 0.034217
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6673176199 18.1586361445
|
||
2 0.9590219588 26.0963149865
|
||
3 1.0353541701 28.1734201148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.602634042955003
|
||
@@ 5 2 -198.310929704038017
|
||
@@ 5 3 -198.234597492772593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9738 %
|
||
|
||
Double Excitation Contribution : 3.0262 %
|
||
|
||
||T1||/||T2|| : 5.6608
|
||
|
||
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 | 56 | | 0.214707 |
|
||
| 3 7 | 1 1 | 63 | | 0.214707 |
|
||
| 5 1 | 1 2 | 15 | | 0.920303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.085662 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.042220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.196951
|
||
|
||
Printed all double excitations greater than 0.034792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0424 %
|
||
|
||
Double Excitation Contribution : 3.9576 %
|
||
|
||
||T1||/||T2|| : 4.9263
|
||
|
||
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 | 56 | | 0.690950 |
|
||
| 3 7 | 1 1 | 63 | | -0.690950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.070829 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.070829 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.064277 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.064277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196002
|
||
|
||
Printed all double excitations greater than 0.039787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8761 %
|
||
|
||
Double Excitation Contribution : 5.1239 %
|
||
|
||
||T1||/||T2|| : 4.3031
|
||
|
||
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 | 56 | | 0.606397 |
|
||
| 3 7 | 1 1 | 63 | | 0.606397 |
|
||
| 5 1 | 1 2 | 15 | | -0.251773 |
|
||
| 5 1 | 2 2 | 16 | | -0.325425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.082389 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.082389 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061370 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.050204 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.050204 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.194809
|
||
|
||
Printed all double excitations greater than 0.045272
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4239826712 11.5371553656
|
||
2 0.8985988554 24.4521187038
|
||
3 0.9350784189 25.4447781228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.845968991584840
|
||
@@ 5 2 -198.371352807469890
|
||
@@ 5 3 -198.334873243942610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1385 % / 0.3706 %
|
||
|
||
||T1||/||T2|| : 13.9794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.974194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199490
|
||
|
||
|
||
Printed all double excitations greater than 0.014270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4727 % / 0.6413 %
|
||
|
||
||T1||/||T2|| : 9.4215
|
||
|
||
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 | 56 | | 0.680944 |
|
||
| 3 7 | 1 1 | 63 | | 0.680944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.032878 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.032878 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (+) 4243 | -0.021409 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.028632 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.028632 |
|
||
| 6 7 3 6 | 1 1 1 1 | 14 24 | (+) 11389 | 0.021409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.198883
|
||
|
||
|
||
Printed all double excitations greater than 0.021109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4901 % / 0.8658 %
|
||
|
||
||T1||/||T2|| : 8.5294
|
||
|
||
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 | 56 | | -0.696476 |
|
||
| 3 7 | 1 1 | 63 | | 0.696476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.034212 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.034212 |
|
||
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.025661 |
|
||
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.025661 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.032204 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.032204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198639
|
||
|
||
|
||
Printed all double excitations greater than 0.023289
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4613834016 12.5548810093
|
||
2 0.8288235513 22.5534360966
|
||
3 1.0422241086 28.3603606522
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.808568261220927
|
||
@@ 6 2 -198.441128111534681
|
||
@@ 6 3 -198.227727554221900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3155 %
|
||
|
||
Double Excitation Contribution : 4.6845 %
|
||
|
||
||T1||/||T2|| : 4.5108
|
||
|
||
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 | 15 | | 0.962362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.055263 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.134710 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.047745 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.048505 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.057327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195259
|
||
|
||
Printed all double excitations greater than 0.043287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6869 %
|
||
|
||
Double Excitation Contribution : 4.3131 %
|
||
|
||
||T1||/||T2|| : 4.7101
|
||
|
||
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 | 39 | | 0.970774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.099294 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.041712 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.046516 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.058689 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046145 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.046691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195639
|
||
|
||
Printed all double excitations greater than 0.041536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1499 %
|
||
|
||
Double Excitation Contribution : 3.8501 %
|
||
|
||
||T1||/||T2|| : 4.9974
|
||
|
||
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 | 40 | | 0.936926 |
|
||
| 5 2 | 2 1 | 16 | | -0.272655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.082216 |
|
||
| 3 2 7 1 | 5 5 1 2 | 67 12 | 826 | -0.042172 |
|
||
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.048678 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.042329 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196112
|
||
|
||
Printed all double excitations greater than 0.039243
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4183470784 11.3838030823
|
||
2 0.8087841062 22.0081350558
|
||
3 1.0319030870 28.0795113666
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.851604584471659
|
||
@@ 6 2 -198.461167556662417
|
||
@@ 6 3 -198.238048575873364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2755 % / 0.9393 %
|
||
|
||
||T1||/||T2|| : 9.0178
|
||
|
||
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 | 15 | | 0.977037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.025807 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.054995 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.023670 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.028132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5522 % / 0.9556 %
|
||
|
||
||T1||/||T2|| : 8.0823
|
||
|
||
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 | 39 | | 0.981614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.048322 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.046077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198487
|
||
|
||
|
||
Printed all double excitations greater than 0.024558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7150 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4170 % / 0.8680 %
|
||
|
||
||T1||/||T2|| : 8.7649
|
||
|
||
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 | 40 | | 0.922378 |
|
||
| 5 2 | 2 1 | 16 | | -0.356572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.037880 |
|
||
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.040879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022671
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4613834016 12.5548810093
|
||
2 0.8288235513 22.5534360966
|
||
3 1.0422241086 28.3603606522
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.808568261220927
|
||
@@ 7 2 -198.441128111534681
|
||
@@ 7 3 -198.227727554221872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3155 %
|
||
|
||
Double Excitation Contribution : 4.6845 %
|
||
|
||
||T1||/||T2|| : 4.5108
|
||
|
||
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 | 18 | | 0.962362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.055263 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.047745 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.134710 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.057327 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.048505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195259
|
||
|
||
Printed all double excitations greater than 0.043287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6869 %
|
||
|
||
Double Excitation Contribution : 4.3131 %
|
||
|
||
||T1||/||T2|| : 4.7101
|
||
|
||
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 | 42 | | 0.970774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.099294 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.041712 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.046516 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.058689 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046145 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.046691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195639
|
||
|
||
Printed all double excitations greater than 0.041536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1499 %
|
||
|
||
Double Excitation Contribution : 3.8501 %
|
||
|
||
||T1||/||T2|| : 4.9974
|
||
|
||
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 | 43 | | 0.936926 |
|
||
| 5 3 | 2 1 | 19 | | -0.272655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.082216 |
|
||
| 5 3 1 1 | 1 6 1 2 | 1 13 | 829 | -0.042172 |
|
||
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.048678 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041633 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.042329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196112
|
||
|
||
Printed all double excitations greater than 0.039243
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4183470784 11.3838030823
|
||
2 0.8087841062 22.0081350558
|
||
3 1.0319030870 28.0795113666
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.851604584471659
|
||
@@ 7 2 -198.461167556662417
|
||
@@ 7 3 -198.238048575873336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2755 % / 0.9393 %
|
||
|
||
||T1||/||T2|| : 9.0178
|
||
|
||
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 | 18 | | 0.977037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.025807 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.054995 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.028132 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.023670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5522 % / 0.9556 %
|
||
|
||
||T1||/||T2|| : 8.0823
|
||
|
||
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 | 42 | | 0.981614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.048322 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.046077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198487
|
||
|
||
|
||
Printed all double excitations greater than 0.024558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7150 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4170 % / 0.8680 %
|
||
|
||
||T1||/||T2|| : 8.7649
|
||
|
||
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 | 43 | | 0.922378 |
|
||
| 5 3 | 2 1 | 19 | | -0.356572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.037880 |
|
||
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.040879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022671
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9583279266 26.0774294103
|
||
2 0.9590214184 26.0963002803
|
||
3 1.2965150581 35.2799693803
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.311623736212084
|
||
@@ 8 2 -198.310930244479437
|
||
@@ 8 3 -197.973436604718444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2088 %
|
||
|
||
Double Excitation Contribution : 3.7912 %
|
||
|
||
||T1||/||T2|| : 5.0376
|
||
|
||
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 | 31 | | 0.691149 |
|
||
| 3 6 | 1 1 | 24 | | -0.691020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.070493 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.070507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196172
|
||
|
||
Printed all double excitations greater than 0.038942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0423 %
|
||
|
||
Double Excitation Contribution : 3.9577 %
|
||
|
||
||T1||/||T2|| : 4.9262
|
||
|
||
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 | 31 | | 0.690696 |
|
||
| 3 6 | 1 1 | 24 | | 0.691204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.070857 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.070807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196002
|
||
|
||
Printed all double excitations greater than 0.039788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2011 %
|
||
|
||
Double Excitation Contribution : 5.7989 %
|
||
|
||
||T1||/||T2|| : 4.0305
|
||
|
||
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 | 14 | | 0.685358 |
|
||
| 7 2 | 1 1 | 7 | | 0.685625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.097526 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.097486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194115
|
||
|
||
Printed all double excitations greater than 0.048162
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9350791152 25.4447970704
|
||
2 0.9589699674 26.0949002290
|
||
3 1.2828295439 34.9075675946
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.334872547630880
|
||
@@ 8 2 -198.310981695420281
|
||
@@ 8 3 -197.987122118943461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4901 % / 0.8658 %
|
||
|
||
||T1||/||T2|| : 8.5295
|
||
|
||
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 | 31 | | 0.696477 |
|
||
| 3 6 | 1 1 | 24 | | 0.696475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034211 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.034211 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.032203 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.032203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198639
|
||
|
||
|
||
Printed all double excitations greater than 0.023288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5458 % / 0.9766 %
|
||
|
||
||T1||/||T2|| : 8.0428
|
||
|
||
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 | 31 | | -0.699218 |
|
||
| 3 6 | 1 1 | 24 | | 0.699235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.035690 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.035691 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.033606 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.033606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198472
|
||
|
||
|
||
Printed all double excitations greater than 0.024677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9193 % / 1.5001 %
|
||
|
||
||T1||/||T2|| : 6.3508
|
||
|
||
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 | 14 | | 0.695500 |
|
||
| 7 2 | 1 1 | 7 | | 0.695472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.045893 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.050081 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.045893 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.050080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.197566
|
||
|
||
|
||
Printed all double excitations greater than 0.031109
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.2699516628304650
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2605146290673019
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2678827912833128
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2690795759530999
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2691778662316153
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2691935521940536
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2691812765438044
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2691783955349649
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2691778983451343
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2691777061240828
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2691776834690813
|
||
Iter. 11: Coupled cluster CCSD energy : -199.2691776609152896
|
||
Iter. 12: Coupled cluster CCSD energy : -199.2691776585524508
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.269177658552
|
||
Final 2-norm of the CC vector function: 1.03731416D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7550796251
|
||
|
||
Total RSTAR energy: -199.2699516628
|
||
|
||
Total CCSD energy: -199.2691776586
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
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 0.7088321013 19.2883026493
|
||
2 0.7182147707 19.5436180706
|
||
3 1.0190458638 27.7296485268
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.560345557235735
|
||
@@ 1 2 -198.550962887859043
|
||
@@ 1 3 -198.250131794776536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4529 %
|
||
|
||
Double Excitation Contribution : 99.5471 %
|
||
|
||
||T1||/||T2|| : 0.0674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.015146 |
|
||
| 3 3 | 1 1 | 34 | | 0.015146 |
|
||
| 6 6 | 1 1 | 55 | | 0.043562 |
|
||
| 7 7 | 1 1 | 62 | | -0.043562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.616248 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.616248 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.263711 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.263711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.013459
|
||
|
||
Printed all double excitations greater than 0.199547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8721 %
|
||
|
||
Double Excitation Contribution : 98.1279 %
|
||
|
||
||T1||/||T2|| : 0.1381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.116812 |
|
||
| 6 6 | 1 1 | 55 | | 0.043326 |
|
||
| 7 7 | 1 1 | 62 | | 0.043326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.605623 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.605623 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.273301 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.273301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.027365
|
||
|
||
Printed all double excitations greater than 0.198119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9806 %
|
||
|
||
Double Excitation Contribution : 15.0194 %
|
||
|
||
||T1||/||T2|| : 2.3787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.250902 |
|
||
| 5 5 | 1 1 | 41 | | 0.863641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.096100 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.254737 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.123796 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.105421 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.105421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
Printed all single excitations greater than 0.184370
|
||
|
||
Printed all double excitations greater than 0.077510
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
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 0.9557164013 26.0063661913
|
||
2 1.0131752537 27.5699011004
|
||
3 1.0646970100 28.9718794051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.313461257262958
|
||
@@ 1 2 -198.256002404853604
|
||
@@ 1 3 -198.204480648597752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2202 % / 1.2763 %
|
||
|
||
||T1||/||T2|| : 8.1133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.888546 |
|
||
| 6 6 | 1 1 | 55 | | -0.223612 |
|
||
| 7 7 | 1 1 | 62 | | -0.223612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.042377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
|
||
Printed all double excitations greater than 0.024466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3092 % / 0.5966 %
|
||
|
||
||T1||/||T2|| : 10.4594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.462472 |
|
||
| 2 2 | 1 1 | 27 | | -0.352210 |
|
||
| 3 3 | 1 1 | 34 | | -0.352210 |
|
||
| 5 5 | 1 1 | 41 | | 0.304075 |
|
||
| 6 6 | 1 1 | 55 | | -0.447605 |
|
||
| 7 7 | 1 1 | 62 | | -0.447605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.004956 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.007349 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.007198 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.005554 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.007349 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.007198 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.005554 |
|
||
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.005561 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.015268 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.007263 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.004507 |
|
||
| 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003959 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.009564 |
|
||
| 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.006479 |
|
||
| 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.004797 |
|
||
| 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.003959 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.009564 |
|
||
| 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.006479 |
|
||
| 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.004797 |
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.009467 |
|
||
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.004499 |
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | 0.005423 |
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.003972 |
|
||
| 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.011941 |
|
||
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.004499 |
|
||
| 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.011941 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | 0.005423 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.003972 |
|
||
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.004869 |
|
||
| 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004102 |
|
||
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.004869 |
|
||
| 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004102 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.014489 |
|
||
| 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004246 |
|
||
| 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.006518 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.010733 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.011842 |
|
||
| 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | 0.004843 |
|
||
| 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.007423 |
|
||
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.007091 |
|
||
| 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | -0.004585 |
|
||
| 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.005963 |
|
||
| 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.005963 |
|
||
| 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.008257 |
|
||
| 5 6 6 5 | 4 1 1 1 | 41 31 | (-) 3197 | 0.003819 |
|
||
| 8 6 7 5 | 1 1 1 1 | 52 31 | (-) 3703 | -0.003819 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | -0.006291 |
|
||
| 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.005512 |
|
||
| 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.005512 |
|
||
| 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004246 |
|
||
| 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.006518 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.010733 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.011842 |
|
||
| 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | 0.004843 |
|
||
| 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.007423 |
|
||
| 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.005963 |
|
||
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.007091 |
|
||
| 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | -0.004585 |
|
||
| 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.005963 |
|
||
| 8 7 6 5 | 1 1 1 1 | 38 31 | (-) 4565 | -0.003819 |
|
||
| 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.008257 |
|
||
| 5 7 7 5 | 4 1 1 1 | 44 31 | (-) 4808 | -0.003819 |
|
||
| 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.005512 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | -0.006291 |
|
||
| 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.005512 |
|
||
| 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.006652 |
|
||
| 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.006652 |
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.018875 |
|
||
| 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006164 |
|
||
| 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | -0.006098 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.017709 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.007739 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.013324 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.013580 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006204 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.006955 |
|
||
| 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.007739 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.013324 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.013580 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006204 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.006955 |
|
||
| 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.012434 |
|
||
| 1 5 5 1 | 4 1 1 2 | 46 15 | (-) 7069 | -0.004085 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.006930 |
|
||
| 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009606 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.005661 |
|
||
| 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.005604 |
|
||
| 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009606 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.005661 |
|
||
| 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.005604 |
|
||
| 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.005535 |
|
||
| 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004254 |
|
||
| 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.004823 |
|
||
| 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004254 |
|
||
| 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.004823 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.007312 |
|
||
| 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.005159 |
|
||
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | -0.008256 |
|
||
| 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.008223 |
|
||
| 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.005159 |
|
||
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | -0.008256 |
|
||
| 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.008223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.003807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.6828 %
|
||
|
||
||T1||/||T2|| : 10.6846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.399140 |
|
||
| 3 3 | 1 1 | 34 | | -0.399140 |
|
||
| 6 6 | 1 1 | 55 | | 0.578599 |
|
||
| 7 7 | 1 1 | 62 | | -0.578599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.022881 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.020776 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.020776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199130
|
||
|
||
|
||
Printed all double excitations greater than 0.018637
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.2656554264 7.2288518745
|
||
2 0.9237894412 25.1375894149
|
||
3 1.0407653358 28.3206654242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.003522232181041
|
||
@@ 2 2 -198.345388217306493
|
||
@@ 2 3 -198.228412322775370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5175 %
|
||
|
||
Double Excitation Contribution : 4.4825 %
|
||
|
||
||T1||/||T2|| : 4.6162
|
||
|
||
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 | 38 | | 0.961987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.136137 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.048175 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.048041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195466
|
||
|
||
Printed all double excitations greater than 0.042344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9234 %
|
||
|
||
Double Excitation Contribution : 5.0766 %
|
||
|
||
||T1||/||T2|| : 4.3241
|
||
|
||
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 | 39 | | 0.943564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058425 |
|
||
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.046714 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.077879 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.049193 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.055551 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.049835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.194857
|
||
|
||
Printed all double excitations greater than 0.045063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9598 %
|
||
|
||
Double Excitation Contribution : 7.0402 %
|
||
|
||
||T1||/||T2|| : 3.6338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.948650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.053158 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.059211 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.165509 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.062593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.192831
|
||
|
||
Printed all double excitations greater than 0.053067
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.2111265216 5.7450448950
|
||
2 0.8977621796 24.4293515972
|
||
3 1.0147183529 27.6118909655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.058051136996596
|
||
@@ 2 2 -198.371415478991878
|
||
@@ 2 3 -198.254459305659992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2006 % / 0.9629 %
|
||
|
||
||T1||/||T2|| : 9.2166
|
||
|
||
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 | 38 | | 0.975510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.054239 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.022831 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198833
|
||
|
||
|
||
Printed all double excitations greater than 0.021573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3378 % / 1.1122 %
|
||
|
||
||T1||/||T2|| : 8.2439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.314680 |
|
||
| 5 6 | 2 1 | 39 | | 0.920184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.033550 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.037454 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.026571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198545
|
||
|
||
|
||
Printed all double excitations greater than 0.024084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6889 % / 1.8282 %
|
||
|
||
||T1||/||T2|| : 6.2233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.922172 |
|
||
| 5 6 | 2 1 | 39 | | 0.280706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.056512 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.031735 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.086773 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.032728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.197467
|
||
|
||
|
||
Printed all double excitations greater than 0.031730
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.2656554264 7.2288518745
|
||
2 0.9237894412 25.1375894148
|
||
3 1.0407653358 28.3206654242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.003522232181041
|
||
@@ 3 2 -198.345388217306493
|
||
@@ 3 3 -198.228412322775370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5175 %
|
||
|
||
Double Excitation Contribution : 4.4825 %
|
||
|
||
||T1||/||T2|| : 4.6162
|
||
|
||
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 | 41 | | 0.961987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.048175 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.048041 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.136137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195466
|
||
|
||
Printed all double excitations greater than 0.042344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9234 %
|
||
|
||
Double Excitation Contribution : 5.0766 %
|
||
|
||
||T1||/||T2|| : 4.3241
|
||
|
||
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 | 42 | | 0.943564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058425 |
|
||
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.046714 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.077879 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.049193 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.049835 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.055551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.194857
|
||
|
||
Printed all double excitations greater than 0.045063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9598 %
|
||
|
||
Double Excitation Contribution : 7.0402 %
|
||
|
||
||T1||/||T2|| : 3.6338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.948650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.053158 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.059211 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.165509 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.062593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.192831
|
||
|
||
Printed all double excitations greater than 0.053067
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.2111265216 5.7450448950
|
||
2 0.8977621796 24.4293515972
|
||
3 1.0147183529 27.6118909655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.058051136996625
|
||
@@ 3 2 -198.371415478991906
|
||
@@ 3 3 -198.254459305659992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2006 % / 0.9629 %
|
||
|
||
||T1||/||T2|| : 9.2166
|
||
|
||
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 | 41 | | 0.975510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.022831 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.054239 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198833
|
||
|
||
|
||
Printed all double excitations greater than 0.021573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3378 % / 1.1122 %
|
||
|
||
||T1||/||T2|| : 8.2439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.314680 |
|
||
| 5 7 | 2 1 | 42 | | 0.920184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.033550 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.037454 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.026571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198545
|
||
|
||
|
||
Printed all double excitations greater than 0.024084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6889 % / 1.8282 %
|
||
|
||
||T1||/||T2|| : 6.2233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.922172 |
|
||
| 5 7 | 2 1 | 42 | | 0.280706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.056512 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.031735 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.086773 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.032728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.197467
|
||
|
||
|
||
Printed all double excitations greater than 0.031730
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
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 0.7088323995 19.2883107641
|
||
2 1.0989578783 29.9041650565
|
||
3 1.1030719255 30.0161139763
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.560345259022995
|
||
@@ 4 2 -198.170219780271367
|
||
@@ 4 3 -198.166105733042457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2384 %
|
||
|
||
Double Excitation Contribution : 99.7616 %
|
||
|
||
||T1||/||T2|| : 0.0489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.010993 |
|
||
| 3 2 | 1 1 | 7 | | 0.010993 |
|
||
| 6 7 | 1 1 | 31 | | -0.031606 |
|
||
| 7 6 | 1 1 | 24 | | -0.031606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.894212 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.382638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.009765
|
||
|
||
Printed all double excitations greater than 0.199761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9762 %
|
||
|
||
Double Excitation Contribution : 3.0238 %
|
||
|
||
||T1||/||T2|| : 5.6631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.335637 |
|
||
| 3 2 | 1 1 | 7 | | -0.335637 |
|
||
| 6 7 | 1 1 | 31 | | 0.609245 |
|
||
| 7 6 | 1 1 | 24 | | -0.609245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.047204 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196953
|
||
|
||
Printed all double excitations greater than 0.034778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0990 %
|
||
|
||
Double Excitation Contribution : 3.9010 %
|
||
|
||
||T1||/||T2|| : 4.9633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.325343 |
|
||
| 3 2 | 1 1 | 7 | | 0.325343 |
|
||
| 6 7 | 1 1 | 31 | | 0.611398 |
|
||
| 7 6 | 1 1 | 24 | | 0.611398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.067001 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.047704 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.047704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.196060
|
||
|
||
Printed all double excitations greater than 0.039502
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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 0.6894438799 18.7607223074
|
||
2 1.0646942715 28.9718048883
|
||
3 1.0979207976 29.8759446545
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.579733778644709
|
||
@@ 4 2 -198.204483387037243
|
||
@@ 4 3 -198.171256860993026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1454 % / 98.9567 %
|
||
|
||
||T1||/||T2|| : 0.0952
|
||
|
||
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 | 31 | | -0.062507 |
|
||
| 7 6 | 1 1 | 24 | | 0.062507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.909618 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.331589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.018951
|
||
|
||
|
||
Printed all double excitations greater than 0.199100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1857 % / 0.6827 %
|
||
|
||
||T1||/||T2|| : 10.6842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.399151 |
|
||
| 3 2 | 1 1 | 7 | | 0.399151 |
|
||
| 6 7 | 1 1 | 31 | | 0.578591 |
|
||
| 7 6 | 1 1 | 24 | | 0.578591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.020771 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.020771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199130
|
||
|
||
|
||
Printed all double excitations greater than 0.018638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1983 % / 1.0744 %
|
||
|
||
||T1||/||T2|| : 8.8076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.354951 |
|
||
| 3 2 | 1 1 | 7 | | -0.354951 |
|
||
| 6 7 | 1 1 | 31 | | 0.605449 |
|
||
| 7 6 | 1 1 | 24 | | -0.605449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.046951 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.022914 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.022914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022563
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
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 0.6642208906 18.0743698547
|
||
2 0.9645754860 26.2474341494
|
||
3 1.0485756826 28.5331957726
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.604956767939854
|
||
@@ 5 2 -198.304602172538011
|
||
@@ 5 3 -198.220601975947460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8374 %
|
||
|
||
Double Excitation Contribution : 4.1626 %
|
||
|
||
||T1||/||T2|| : 4.7983
|
||
|
||
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 | 56 | | 0.212698 |
|
||
| 3 7 | 1 1 | 63 | | 0.212698 |
|
||
| 5 1 | 1 2 | 15 | | 0.913877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.112321 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.045799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.195793
|
||
|
||
Printed all double excitations greater than 0.040805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8322 %
|
||
|
||
Double Excitation Contribution : 4.1678 %
|
||
|
||
||T1||/||T2|| : 4.7952
|
||
|
||
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 | 56 | | 0.687889 |
|
||
| 3 7 | 1 1 | 63 | | -0.687889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.067724 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.067724 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062026 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.062026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195788
|
||
|
||
Printed all double excitations greater than 0.040830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4172 %
|
||
|
||
Double Excitation Contribution : 6.5828 %
|
||
|
||
||T1||/||T2|| : 3.7671
|
||
|
||
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 | 56 | | 0.592507 |
|
||
| 3 7 | 1 1 | 63 | | 0.592507 |
|
||
| 5 1 | 1 2 | 15 | | -0.240409 |
|
||
| 5 1 | 2 2 | 16 | | -0.354223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.073838 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.073838 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.066466 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.053936 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.053936 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.072778 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.072778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.193305
|
||
|
||
Printed all double excitations greater than 0.051314
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
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 0.4126902097 11.2298718552
|
||
2 0.7884782942 21.4555858045
|
||
3 0.7911058846 21.5270861774
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.856487448874361
|
||
@@ 5 2 -198.480699364359225
|
||
@@ 5 3 -198.478071773924000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1252 % / 0.4739 %
|
||
|
||
||T1||/||T2|| : 12.8803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.972729 |
|
||
| 5 1 | 2 2 | 16 | | -0.199836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004083 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009250 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011390 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.007764 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004872 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004234 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008226 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003684 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.003638 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013437 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005189 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005132 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005132 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013825 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007296 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005775 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006728 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006728 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010906 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006019 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003541 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003541 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010176 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008092 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006875 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004199 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008226 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008982 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005183 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004084 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004700 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005988 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007484 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003234 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003844 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004084 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004700 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004005 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005988 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007484 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003234 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003844 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003767 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006149 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003354 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005630 |
|
||
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | 0.003288 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003767 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006149 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006171 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003793 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004894 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003379 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004330 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003696 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003793 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004894 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003379 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004330 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003696 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003375 |
|
||
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003277 |
|
||
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003248 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007145 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003653 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005209 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003769 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003701 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004721 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004539 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003547 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003441 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008481 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011044 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003653 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005209 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003769 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003701 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004721 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004539 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003547 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003441 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008481 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011044 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003263 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003263 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008067 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004303 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003988 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009384 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005262 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003407 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005319 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003942 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005832 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006573 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004440 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003263 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003263 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008067 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004303 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003988 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009384 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005262 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003407 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005319 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003942 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005832 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006573 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199400
|
||
|
||
|
||
Printed all double excitations greater than 0.003096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1492 % / 96.5113 %
|
||
|
||
||T1||/||T2|| : 0.1859
|
||
|
||
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 | 56 | | 0.125539 |
|
||
| 3 7 | 1 1 | 63 | | -0.125539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.678187 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.678187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.036548
|
||
|
||
|
||
Printed all double excitations greater than 0.196632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1485 % / 94.2602 %
|
||
|
||
||T1||/||T2|| : 0.2434
|
||
|
||
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 | 56 | | -0.159443 |
|
||
| 3 7 | 1 1 | 63 | | -0.159443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.669988 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.669988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.047292
|
||
|
||
|
||
Printed all double excitations greater than 0.194328
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.4477685523 12.1844021144
|
||
2 0.8366174204 22.7655180640
|
||
3 1.0275246649 27.9603684413
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.821409106228714
|
||
@@ 6 2 -198.432560238124012
|
||
@@ 6 3 -198.241652993671664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2865 %
|
||
|
||
Double Excitation Contribution : 8.7135 %
|
||
|
||
||T1||/||T2|| : 3.2367
|
||
|
||
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 | 15 | | 0.940696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.065557 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.225007 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.067992 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.066362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.191088
|
||
|
||
Printed all double excitations greater than 0.059037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6015 %
|
||
|
||
Double Excitation Contribution : 4.3985 %
|
||
|
||
||T1||/||T2|| : 4.6621
|
||
|
||
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 | 39 | | 0.967576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.094841 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.043941 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.053164 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.047392 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.053282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195552
|
||
|
||
Printed all double excitations greater than 0.041945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.4257 %
|
||
|
||
Double Excitation Contribution : 46.5743 %
|
||
|
||
||T1||/||T2|| : 1.0710
|
||
|
||
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 | 40 | | 0.671113 |
|
||
| 5 2 | 2 1 | 16 | | -0.239997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.631617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.146186
|
||
|
||
Printed all double excitations greater than 0.136491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.4121439077 11.2150062216
|
||
2 0.8147777796 22.1712312071
|
||
3 0.9715392414 26.4369275732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.857033750875274
|
||
@@ 6 2 -198.454399878928371
|
||
@@ 6 3 -198.297638417137534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1830 % / 1.5085 %
|
||
|
||
||T1||/||T2|| : 7.6235
|
||
|
||
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 | 15 | | 0.973478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.030654 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.085179 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.031206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198301
|
||
|
||
|
||
Printed all double excitations greater than 0.026012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3888 % / 1.0104 %
|
||
|
||
||T1||/||T2|| : 8.3944
|
||
|
||
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 | 39 | | 0.977697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.047341 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.038827 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.9326 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9618 % / 60.1056 %
|
||
|
||
||T1||/||T2|| : 0.7818
|
||
|
||
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 | 40 | | 0.534644 |
|
||
| 5 2 | 1 1 | 15 | | 0.210166 |
|
||
| 5 2 | 2 1 | 16 | | -0.184212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.727914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.123179
|
||
|
||
|
||
Printed all double excitations greater than 0.157566
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.4477685523 12.1844021144
|
||
2 0.8366174204 22.7655180640
|
||
3 1.0275246649 27.9603684413
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.821409106228714
|
||
@@ 7 2 -198.432560238124040
|
||
@@ 7 3 -198.241652993671664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2865 %
|
||
|
||
Double Excitation Contribution : 8.7135 %
|
||
|
||
||T1||/||T2|| : 3.2367
|
||
|
||
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 | 18 | | 0.940696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.065557 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.067992 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.225007 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.066362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.191088
|
||
|
||
Printed all double excitations greater than 0.059037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6015 %
|
||
|
||
Double Excitation Contribution : 4.3985 %
|
||
|
||
||T1||/||T2|| : 4.6621
|
||
|
||
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 | 42 | | 0.967576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.094841 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.043941 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.053164 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.047392 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.053282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195552
|
||
|
||
Printed all double excitations greater than 0.041945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.4257 %
|
||
|
||
Double Excitation Contribution : 46.5743 %
|
||
|
||
||T1||/||T2|| : 1.0710
|
||
|
||
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 | 43 | | 0.671113 |
|
||
| 5 3 | 2 1 | 19 | | -0.239997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.631617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.146186
|
||
|
||
Printed all double excitations greater than 0.136491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.4121439077 11.2150062216
|
||
2 0.8147777796 22.1712312071
|
||
3 0.9715392414 26.4369275732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.857033750875274
|
||
@@ 7 2 -198.454399878928399
|
||
@@ 7 3 -198.297638417137563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1830 % / 1.5085 %
|
||
|
||
||T1||/||T2|| : 7.6235
|
||
|
||
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 | 18 | | 0.973478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.030654 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.085179 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.031206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198301
|
||
|
||
|
||
Printed all double excitations greater than 0.026012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3888 % / 1.0104 %
|
||
|
||
||T1||/||T2|| : 8.3944
|
||
|
||
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 | 42 | | 0.977697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.047341 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.038827 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.9326 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9618 % / 60.1056 %
|
||
|
||
||T1||/||T2|| : 0.7818
|
||
|
||
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 | 43 | | 0.534644 |
|
||
| 5 3 | 1 1 | 18 | | 0.210166 |
|
||
| 5 3 | 2 1 | 19 | | -0.184212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.727914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.123179
|
||
|
||
|
||
Printed all double excitations greater than 0.157566
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
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 0.7849243375 21.3588777244
|
||
2 0.9645748956 26.2474180841
|
||
3 0.9654713338 26.2718114077
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.484253321017974
|
||
@@ 8 2 -198.304602762929477
|
||
@@ 8 3 -198.303706324752568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6946 %
|
||
|
||
Double Excitation Contribution : 99.3054 %
|
||
|
||
||T1||/||T2|| : 0.0836
|
||
|
||
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 | 31 | | -0.056421 |
|
||
| 3 6 | 1 1 | 24 | | 0.056421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.687908 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.687908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.016669
|
||
|
||
Printed all double excitations greater than 0.199304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8321 %
|
||
|
||
Double Excitation Contribution : 4.1679 %
|
||
|
||
||T1||/||T2|| : 4.7951
|
||
|
||
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 | 31 | | 0.687889 |
|
||
| 3 6 | 1 1 | 24 | | 0.687889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.067723 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.067722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195788
|
||
|
||
Printed all double excitations greater than 0.040831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8436 %
|
||
|
||
Double Excitation Contribution : 4.1564 %
|
||
|
||
||T1||/||T2|| : 4.8020
|
||
|
||
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 | 31 | | 0.687106 |
|
||
| 3 6 | 1 1 | 24 | | -0.687106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.067945 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.067945 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.049298 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.049298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195800
|
||
|
||
Printed all double excitations greater than 0.040774
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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 0.7884787970 21.4555994862
|
||
2 0.9408422441 25.6016197843
|
||
3 0.9634471657 26.2167309910
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.480698861565145
|
||
@@ 8 2 -198.328335414485480
|
||
@@ 8 3 -198.305730492884351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1491 % / 96.5116 %
|
||
|
||
||T1||/||T2|| : 0.1859
|
||
|
||
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 | 31 | | -0.125535 |
|
||
| 3 6 | 1 1 | 24 | | -0.125535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.678190 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.678190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.036547
|
||
|
||
|
||
Printed all double excitations greater than 0.196632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3323 % / 1.0129 %
|
||
|
||
||T1||/||T2|| : 8.5636
|
||
|
||
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 | 31 | | 0.692773 |
|
||
| 3 6 | 1 1 | 24 | | 0.692773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.033841 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.033841 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.027139 |
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.028179 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.027139 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.028179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198650
|
||
|
||
|
||
Printed all double excitations greater than 0.023197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3785 % / 1.0983 %
|
||
|
||
||T1||/||T2|| : 8.1679
|
||
|
||
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 | 31 | | -0.696673 |
|
||
| 3 6 | 1 1 | 24 | | 0.696673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.034355 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.034355 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.027413 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.027413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198518
|
||
|
||
|
||
Printed all double excitations greater than 0.024305
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.2691776585524508
|
||
Iter. 1: Coupled cluster CC3 energy : -199.2847157772252444
|
||
Iter. 2: Coupled cluster CC3 energy : -199.2839478223952767
|
||
Iter. 3: Coupled cluster CC3 energy : -199.2845492059828132
|
||
Iter. 4: Coupled cluster CC3 energy : -199.2845878004120266
|
||
Iter. 5: Coupled cluster CC3 energy : -199.2845722719096102
|
||
Iter. 6: Coupled cluster CC3 energy : -199.2845707318373343
|
||
Iter. 7: Coupled cluster CC3 energy : -199.2845716440627939
|
||
Iter. 8: Coupled cluster CC3 energy : -199.2845711290439397
|
||
Iter. 9: Coupled cluster CC3 energy : -199.2845712433545486
|
||
Iter. 10: Coupled cluster CC3 energy : -199.2845711912798095
|
||
Iter. 11: Coupled cluster CC3 energy : -199.2845712119363668
|
||
Iter. 12: Coupled cluster CC3 energy : -199.2845712134574967
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.284571213457
|
||
Final 2-norm of the CC vector function: 8.33641245D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7550796251
|
||
|
||
Total RSTAR energy: -199.2691776586
|
||
|
||
Total CC3 energy: -199.2845712135
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
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= 1.019046
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5422731312 14.7560025192
|
||
2 0.5606066106 15.2548818725
|
||
3 0.9708293746 26.4176111153
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.742298082280826
|
||
@@ 1 2 -198.723964602826953
|
||
@@ 1 3 -198.313741838829856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2140 %
|
||
|
||
Double Excitation Contribution : 99.7860 %
|
||
|
||
||T1||/||T2|| : 0.0463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.009708 |
|
||
| 3 3 | 1 1 | 34 | | 0.009708 |
|
||
| 6 6 | 1 1 | 55 | | 0.029264 |
|
||
| 7 7 | 1 1 | 62 | | -0.029264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.635237 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.635237 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.215761 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.215761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.009252
|
||
|
||
Printed all double excitations greater than 0.199786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9325 %
|
||
|
||
Double Excitation Contribution : 99.0675 %
|
||
|
||
||T1||/||T2|| : 0.0970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.082663 |
|
||
| 6 6 | 1 1 | 55 | | 0.029337 |
|
||
| 7 7 | 1 1 | 62 | | 0.029337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.620353 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.620353 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.243830 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.243830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.019313
|
||
|
||
Printed all double excitations greater than 0.199065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.7058 %
|
||
|
||
Double Excitation Contribution : 33.2942 %
|
||
|
||
||T1||/||T2|| : 1.4155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.785269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.391016 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.153091 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.220301 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.220301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.163347
|
||
|
||
Printed all double excitations greater than 0.115402
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.970829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543863 14.799272
|
||
2 0.562047 15.294071
|
||
3 0.971594 26.438420
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.971594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543839 14.798622
|
||
2 0.562025 15.293483
|
||
3 0.971587 26.438230
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.312984100850855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2159 %
|
||
|
||
Double Excitation Contribution : 99.7841 %
|
||
|
||
||T1||/||T2|| : 0.0465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.009748 |
|
||
| 3 3 | 1 1 | 34 | | 0.009748 |
|
||
| 6 6 | 1 1 | 55 | | 0.029412 |
|
||
| 7 7 | 1 1 | 62 | | -0.029412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.634826 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.634826 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.216691 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.216691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
Printed all single excitations greater than 0.009294
|
||
|
||
Printed all double excitations greater than 0.199784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9360 %
|
||
|
||
Double Excitation Contribution : 99.0640 %
|
||
|
||
||T1||/||T2|| : 0.0972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.082766 |
|
||
| 6 6 | 1 1 | 55 | | 0.029461 |
|
||
| 7 7 | 1 1 | 62 | | 0.029461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.620023 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.620023 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.244488 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.244488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.019350
|
||
|
||
Printed all double excitations greater than 0.199062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.0194 %
|
||
|
||
Double Excitation Contribution : 32.9806 %
|
||
|
||
||T1||/||T2|| : 1.4255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.786957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.389957 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.153084 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.217935 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.217935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.163731
|
||
|
||
Printed all double excitations greater than 0.114858
|
||
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= 0.562025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555936 15.127781
|
||
2 0.573061 15.593792
|
||
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= 0.573061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555637 15.119641
|
||
2 0.572788 15.586351
|
||
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= 0.572788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555644 15.119835
|
||
2 0.572794 15.586529
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.711776804109604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2286 %
|
||
|
||
Double Excitation Contribution : 99.7714 %
|
||
|
||
||T1||/||T2|| : 0.0479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.010152 |
|
||
| 3 3 | 1 1 | 34 | | 0.010152 |
|
||
| 6 6 | 1 1 | 55 | | 0.030325 |
|
||
| 7 7 | 1 1 | 62 | | -0.030325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.631950 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.631950 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.223215 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.223215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.009562
|
||
|
||
Printed all double excitations greater than 0.199771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9634 %
|
||
|
||
Double Excitation Contribution : 99.0366 %
|
||
|
||
||T1||/||T2|| : 0.0986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.083656 |
|
||
| 6 6 | 1 1 | 55 | | 0.030317 |
|
||
| 7 7 | 1 1 | 62 | | 0.030317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.617706 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.617706 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.249063 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.249063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.019631
|
||
|
||
Printed all double excitations greater than 0.199034
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.555644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556106 15.132425
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556094 15.132100
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.728476742662679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2291 %
|
||
|
||
Double Excitation Contribution : 99.7709 %
|
||
|
||
||T1||/||T2|| : 0.0479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | -0.010160 |
|
||
| 3 3 | 1 1 | 34 | | 0.010160 |
|
||
| 6 6 | 1 1 | 55 | | 0.030367 |
|
||
| 7 7 | 1 1 | 62 | | -0.030367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.631844 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.631844 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.223444 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.223444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.009573
|
||
|
||
Printed all double excitations greater than 0.199771
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
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= 1.064697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9528236887 25.9276514770
|
||
2 1.0129001684 27.5624156497
|
||
3 1.0648904244 28.9771424795
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.331747524779217
|
||
@@ 1 2 -198.271671045018792
|
||
@@ 1 3 -198.219680789071646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2815 % / 1.6726 %
|
||
|
||
||T1||/||T2|| : 7.0834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.897876 |
|
||
| 6 6 | 1 1 | 55 | | -0.205291 |
|
||
| 7 7 | 1 1 | 62 | | -0.205291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.048847 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.030013 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.030013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
|
||
Printed all single excitations greater than 0.198036
|
||
|
||
|
||
Printed all double excitations greater than 0.027958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3736 % / 0.7393 %
|
||
|
||
||T1||/||T2|| : 9.4264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.466606 |
|
||
| 2 2 | 1 1 | 27 | | -0.358214 |
|
||
| 3 3 | 1 1 | 34 | | -0.358214 |
|
||
| 5 5 | 1 1 | 41 | | 0.274704 |
|
||
| 6 6 | 1 1 | 55 | | -0.449954 |
|
||
| 7 7 | 1 1 | 62 | | -0.449954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.005671 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.008302 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.008266 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.006250 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.008302 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.008266 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.006250 |
|
||
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.006063 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.017092 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.007895 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.004871 |
|
||
| 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.004267 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.011175 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004375 |
|
||
| 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.007186 |
|
||
| 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.005203 |
|
||
| 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.004267 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.011175 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004375 |
|
||
| 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.007186 |
|
||
| 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.005203 |
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.010380 |
|
||
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.004938 |
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | 0.006369 |
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.004519 |
|
||
| 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.013395 |
|
||
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.004938 |
|
||
| 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.013395 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | 0.006369 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.004519 |
|
||
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.005248 |
|
||
| 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004258 |
|
||
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.005248 |
|
||
| 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004258 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.016430 |
|
||
| 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004471 |
|
||
| 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.007130 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.012355 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.016414 |
|
||
| 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | 0.006152 |
|
||
| 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.007494 |
|
||
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.011062 |
|
||
| 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | -0.005879 |
|
||
| 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.006270 |
|
||
| 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.006270 |
|
||
| 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.008981 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | -0.009447 |
|
||
| 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.005675 |
|
||
| 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.005675 |
|
||
| 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004471 |
|
||
| 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.007130 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.012355 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.016414 |
|
||
| 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | 0.006152 |
|
||
| 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.007494 |
|
||
| 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.006270 |
|
||
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.011062 |
|
||
| 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | -0.005879 |
|
||
| 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.006270 |
|
||
| 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.008981 |
|
||
| 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.005675 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | -0.009447 |
|
||
| 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.005675 |
|
||
| 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.007178 |
|
||
| 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.007178 |
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.020086 |
|
||
| 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006169 |
|
||
| 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | -0.006663 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.019349 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.007652 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.014732 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.015908 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006668 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.007713 |
|
||
| 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.007652 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.014732 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.015908 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006668 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.007713 |
|
||
| 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.014548 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.007753 |
|
||
| 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009844 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.007272 |
|
||
| 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.006618 |
|
||
| 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009844 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.007272 |
|
||
| 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.006618 |
|
||
| 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.005846 |
|
||
| 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004615 |
|
||
| 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.005243 |
|
||
| 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004615 |
|
||
| 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.005243 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.007997 |
|
||
| 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.005431 |
|
||
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | -0.009965 |
|
||
| 5 6 2 1 | 2 1 1 2 | 16 8 | (-) 8562 | 0.004289 |
|
||
| 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.009209 |
|
||
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.004508 |
|
||
| 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.005431 |
|
||
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | -0.009965 |
|
||
| 5 7 3 1 | 2 1 1 2 | 19 8 | (-) 10098 | 0.004289 |
|
||
| 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.009209 |
|
||
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.004508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.004220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2219 % / 0.8496 %
|
||
|
||
||T1||/||T2|| : 9.6088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.404170 |
|
||
| 3 3 | 1 1 | 34 | | -0.404170 |
|
||
| 6 6 | 1 1 | 55 | | 0.574203 |
|
||
| 7 7 | 1 1 | 62 | | -0.574203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.025558 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.023650 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.023650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.198926
|
||
|
||
|
||
Printed all double excitations greater than 0.020702
|
||
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= 1.064890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.952824 25.927652
|
||
2 1.012900 27.562420
|
||
3 1.064891 28.977149
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.219680544673452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2815 % / 1.6726 %
|
||
|
||
||T1||/||T2|| : 7.0834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.897876 |
|
||
| 6 6 | 1 1 | 55 | | -0.205291 |
|
||
| 7 7 | 1 1 | 62 | | -0.205291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.048847 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.030013 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.030013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
|
||
Printed all single excitations greater than 0.198036
|
||
|
||
|
||
Printed all double excitations greater than 0.027958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3736 % / 0.7393 %
|
||
|
||
||T1||/||T2|| : 9.4264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.466606 |
|
||
| 2 2 | 1 1 | 27 | | -0.358215 |
|
||
| 3 3 | 1 1 | 34 | | -0.358215 |
|
||
| 5 5 | 1 1 | 41 | | 0.274703 |
|
||
| 6 6 | 1 1 | 55 | | -0.449954 |
|
||
| 7 7 | 1 1 | 62 | | -0.449954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.005671 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.008302 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.008266 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.006250 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.008302 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.008266 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.006250 |
|
||
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.006063 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.017092 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.007895 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.004871 |
|
||
| 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.004267 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.011175 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004375 |
|
||
| 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.007186 |
|
||
| 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.005203 |
|
||
| 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.004267 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.011175 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004375 |
|
||
| 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.007186 |
|
||
| 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.005203 |
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.010380 |
|
||
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.004938 |
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | 0.006369 |
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.004519 |
|
||
| 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.013395 |
|
||
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.004938 |
|
||
| 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.013395 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | 0.006369 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.004519 |
|
||
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.005248 |
|
||
| 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004258 |
|
||
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.005248 |
|
||
| 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004258 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.016430 |
|
||
| 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004471 |
|
||
| 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.007130 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.012355 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.016414 |
|
||
| 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | 0.006152 |
|
||
| 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.007494 |
|
||
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.011062 |
|
||
| 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | -0.005879 |
|
||
| 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.006270 |
|
||
| 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.006270 |
|
||
| 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.008981 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | -0.009447 |
|
||
| 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.005675 |
|
||
| 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.005675 |
|
||
| 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004471 |
|
||
| 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.007130 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.012355 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.016414 |
|
||
| 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | 0.006152 |
|
||
| 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.007494 |
|
||
| 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.006270 |
|
||
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.011062 |
|
||
| 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | -0.005879 |
|
||
| 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.006270 |
|
||
| 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.008981 |
|
||
| 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.005675 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | -0.009447 |
|
||
| 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.005675 |
|
||
| 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.007178 |
|
||
| 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.007178 |
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.020086 |
|
||
| 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006169 |
|
||
| 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | -0.006663 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.019349 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.007652 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.014732 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.015908 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006668 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.007713 |
|
||
| 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.007652 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.014732 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.015908 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006668 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.007713 |
|
||
| 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.014548 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.007753 |
|
||
| 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009844 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.007273 |
|
||
| 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.006618 |
|
||
| 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009844 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.007273 |
|
||
| 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.006618 |
|
||
| 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.005846 |
|
||
| 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004615 |
|
||
| 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.005243 |
|
||
| 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004615 |
|
||
| 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.005243 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.007997 |
|
||
| 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.005431 |
|
||
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | -0.009965 |
|
||
| 5 6 2 1 | 2 1 1 2 | 16 8 | (-) 8562 | 0.004289 |
|
||
| 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.009209 |
|
||
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.004508 |
|
||
| 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.005431 |
|
||
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | -0.009965 |
|
||
| 5 7 3 1 | 2 1 1 2 | 19 8 | (-) 10098 | 0.004289 |
|
||
| 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.009209 |
|
||
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.004508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.004220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2219 % / 0.8496 %
|
||
|
||
||T1||/||T2|| : 9.6088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.404170 |
|
||
| 3 3 | 1 1 | 34 | | -0.404170 |
|
||
| 6 6 | 1 1 | 55 | | 0.574203 |
|
||
| 7 7 | 1 1 | 62 | | -0.574203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.025558 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.023650 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.023650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.198926
|
||
|
||
|
||
Printed all double excitations greater than 0.020702
|
||
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= 1.012900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.952906 25.929903
|
||
2 1.012902 27.562459
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.271669465612121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2808 % / 1.6670 %
|
||
|
||
||T1||/||T2|| : 7.0951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.897669 |
|
||
| 6 6 | 1 1 | 55 | | -0.205675 |
|
||
| 7 7 | 1 1 | 62 | | -0.205675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.048760 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.029923 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.029923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9458
|
||
|
||
|
||
Printed all single excitations greater than 0.198043
|
||
|
||
|
||
Printed all double excitations greater than 0.027913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3729 % / 0.7386 %
|
||
|
||
||T1||/||T2|| : 9.4322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.466639 |
|
||
| 2 2 | 1 1 | 27 | | -0.358104 |
|
||
| 3 3 | 1 1 | 34 | | -0.358104 |
|
||
| 5 5 | 1 1 | 41 | | 0.275251 |
|
||
| 6 6 | 1 1 | 55 | | -0.449854 |
|
||
| 7 7 | 1 1 | 62 | | -0.449854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.005663 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.008289 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.008253 |
|
||
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.006240 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.008289 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.008253 |
|
||
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.006240 |
|
||
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.006059 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.017075 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.007889 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | -0.004869 |
|
||
| 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.004262 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.011154 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004370 |
|
||
| 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | -0.007175 |
|
||
| 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | 0.005196 |
|
||
| 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.004262 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.011154 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004370 |
|
||
| 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | -0.007175 |
|
||
| 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | 0.005196 |
|
||
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.010365 |
|
||
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | 0.004938 |
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | 0.006360 |
|
||
| 6 2 6 2 | 1 1 1 1 | 55 27 | (-) 1512 | -0.004507 |
|
||
| 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | 0.013376 |
|
||
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | 0.004938 |
|
||
| 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | 0.013376 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | 0.006360 |
|
||
| 7 3 7 3 | 1 1 1 1 | 62 34 | (-) 1925 | -0.004507 |
|
||
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | 0.005248 |
|
||
| 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | -0.004253 |
|
||
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | 0.005248 |
|
||
| 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | -0.004253 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.016403 |
|
||
| 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | 0.004468 |
|
||
| 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | 0.007128 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.012353 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.016396 |
|
||
| 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | 0.006148 |
|
||
| 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | -0.007499 |
|
||
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.011043 |
|
||
| 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | -0.005876 |
|
||
| 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | 0.006273 |
|
||
| 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | -0.006273 |
|
||
| 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | 0.008981 |
|
||
| 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | -0.009452 |
|
||
| 5 5 6 6 | 4 1 1 1 | 41 38 | (-) 3204 | -0.005679 |
|
||
| 8 5 7 6 | 1 1 1 1 | 52 38 | (-) 3710 | 0.005679 |
|
||
| 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | 0.004468 |
|
||
| 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | 0.007128 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.012353 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | -0.016396 |
|
||
| 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | 0.006148 |
|
||
| 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | -0.007499 |
|
||
| 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | -0.006273 |
|
||
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.011043 |
|
||
| 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | -0.005876 |
|
||
| 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | -0.006273 |
|
||
| 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | 0.008981 |
|
||
| 5 8 7 6 | 1 1 1 1 | 41 38 | (-) 4689 | -0.005679 |
|
||
| 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | -0.009452 |
|
||
| 5 5 7 7 | 4 1 1 1 | 44 41 | (-) 4818 | 0.005679 |
|
||
| 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | -0.007167 |
|
||
| 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | -0.007167 |
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.020103 |
|
||
| 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | -0.006179 |
|
||
| 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | -0.006666 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.019345 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | -0.007652 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.014717 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.015888 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | 0.006664 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | -0.007705 |
|
||
| 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | -0.007652 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | -0.014717 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | 0.015888 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | 0.006664 |
|
||
| 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | -0.007705 |
|
||
| 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.014525 |
|
||
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.007744 |
|
||
| 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | -0.009848 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.007248 |
|
||
| 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | -0.006603 |
|
||
| 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | -0.009848 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.007248 |
|
||
| 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | -0.006603 |
|
||
| 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | 0.005837 |
|
||
| 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004609 |
|
||
| 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.005238 |
|
||
| 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004609 |
|
||
| 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.005238 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.007995 |
|
||
| 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | 0.005430 |
|
||
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | -0.009960 |
|
||
| 5 6 2 1 | 2 1 1 2 | 16 8 | (-) 8562 | 0.004288 |
|
||
| 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | -0.009210 |
|
||
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.004523 |
|
||
| 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | 0.005430 |
|
||
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | -0.009960 |
|
||
| 5 7 3 1 | 2 1 1 2 | 19 8 | (-) 10098 | 0.004288 |
|
||
| 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | -0.009210 |
|
||
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.004523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198885
|
||
|
||
|
||
Printed all double excitations greater than 0.004217
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.952906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.952989 25.932148
|
||
|
||
Converged root to diff. -0.000082 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.331582298442299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2795 % / 1.6609 %
|
||
|
||
||T1||/||T2|| : 7.1088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.897463 |
|
||
| 6 6 | 1 1 | 55 | | -0.206055 |
|
||
| 7 7 | 1 1 | 62 | | -0.206055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.048704 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.029841 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.029841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9458
|
||
|
||
|
||
Printed all single excitations greater than 0.198050
|
||
|
||
|
||
Printed all double excitations greater than 0.027860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.040765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2631467937 7.1605885060
|
||
2 0.9210944259 25.0642543165
|
||
3 1.0355777107 28.1795029657
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.021424419793590
|
||
@@ 2 2 -198.363476787567549
|
||
@@ 2 3 -198.248993502735544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3241 %
|
||
|
||
Double Excitation Contribution : 5.6759 %
|
||
|
||
||T1||/||T2|| : 4.0766
|
||
|
||
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 | 38 | | 0.955647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.163261 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055073 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.194241
|
||
|
||
Printed all double excitations greater than 0.047648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9624 %
|
||
|
||
Double Excitation Contribution : 7.0376 %
|
||
|
||
||T1||/||T2|| : 3.6345
|
||
|
||
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 | 39 | | 0.934365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075690 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056398 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.092068 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.054995 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.067401 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.069281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.192834
|
||
|
||
Printed all double excitations greater than 0.053057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1651 %
|
||
|
||
Double Excitation Contribution : 10.8349 %
|
||
|
||
||T1||/||T2|| : 2.8687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.933851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.072184 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.071789 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.220229 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.073520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.188855
|
||
|
||
Printed all double excitations greater than 0.065833
|
||
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= 1.035578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263153 7.160762
|
||
2 0.921096 25.064305
|
||
3 1.035578 28.179514
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.248993100620396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3241 %
|
||
|
||
Double Excitation Contribution : 5.6759 %
|
||
|
||
||T1||/||T2|| : 4.0766
|
||
|
||
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 | 38 | | 0.955648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.163260 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.055073 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.194241
|
||
|
||
Printed all double excitations greater than 0.047648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9651 %
|
||
|
||
Double Excitation Contribution : 7.0349 %
|
||
|
||
||T1||/||T2|| : 3.6352
|
||
|
||
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 | 39 | | 0.934381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075675 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056384 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.092047 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.054989 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.067384 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.069256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.192837
|
||
|
||
Printed all double excitations greater than 0.053047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1699 %
|
||
|
||
Double Excitation Contribution : 10.8301 %
|
||
|
||
||T1||/||T2|| : 2.8694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.933874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.072172 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.071770 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.220173 |
|
||
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.073509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.188860
|
||
|
||
Printed all double excitations greater than 0.065818
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.921096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263321 7.165331
|
||
2 0.921115 25.064821
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.363455945798904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3550 %
|
||
|
||
Double Excitation Contribution : 5.6450 %
|
||
|
||
||T1||/||T2|| : 4.0884
|
||
|
||
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 | 38 | | 0.955828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.162600 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.054935 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.194273
|
||
|
||
Printed all double excitations greater than 0.047519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0391 %
|
||
|
||
Double Excitation Contribution : 6.9609 %
|
||
|
||
||T1||/||T2|| : 3.6559
|
||
|
||
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 | 39 | | 0.934827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.075044 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.055866 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.091700 |
|
||
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.054860 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.067001 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.068602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.192914
|
||
|
||
Printed all double excitations greater than 0.052767
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.263321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264197 7.189158
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.264197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264196 7.189134
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.020375397959953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4966 %
|
||
|
||
Double Excitation Contribution : 5.5034 %
|
||
|
||
||T1||/||T2|| : 4.1437
|
||
|
||
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 | 38 | | 0.956658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.159556 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.054271 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.050335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.194419
|
||
|
||
Printed all double excitations greater than 0.046919
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 1.014718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2099645067 5.7134248615
|
||
2 0.8955968041 24.3704287325
|
||
3 1.0068479195 27.3977255793
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.074606706785033
|
||
@@ 2 2 -198.388974409396042
|
||
@@ 2 3 -198.277723293930450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2262 % / 1.2054 %
|
||
|
||
||T1||/||T2|| : 8.2976
|
||
|
||
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 | 38 | | 0.973781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.065185 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025866 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4606 % / 1.5487 %
|
||
|
||
||T1||/||T2|| : 6.9835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.311015 |
|
||
| 5 6 | 2 1 | 39 | | 0.917036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.033203 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.040038 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045280 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.032419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.6687 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3995 % / 17.9318 %
|
||
|
||
||T1||/||T2|| : 2.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.825125 |
|
||
| 1 2 | 2 1 | 16 | | -0.209311 |
|
||
| 5 6 | 2 1 | 39 | | 0.251085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.379138 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.100922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.179632
|
||
|
||
|
||
Printed all double excitations greater than 0.087935
|
||
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= 1.006848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209966 5.713470
|
||
2 0.895579 24.369940
|
||
3 1.006926 27.399838
|
||
|
||
Converged root to diff. -0.000078 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.277645667984729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5686 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2263 % / 1.2052 %
|
||
|
||
||T1||/||T2|| : 8.2982
|
||
|
||
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 | 38 | | 0.973784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.065169 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025866 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4605 % / 1.5486 %
|
||
|
||
||T1||/||T2|| : 6.9838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.310992 |
|
||
| 5 6 | 2 1 | 39 | | 0.917049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.033202 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.040029 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045272 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.032422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.2691 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3831 % / 17.3478 %
|
||
|
||
||T1||/||T2|| : 2.0830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.828860 |
|
||
| 1 2 | 2 1 | 16 | | -0.208809 |
|
||
| 5 6 | 2 1 | 39 | | 0.251648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.371951 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.101425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.180299
|
||
|
||
|
||
Printed all double excitations greater than 0.086558
|
||
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= 0.895579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210109 5.717367
|
||
2 0.895618 24.370997
|
||
|
||
Converged root to diff. -0.000039 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.388953542205257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2255 % / 1.1989 %
|
||
|
||
||T1||/||T2|| : 8.3189
|
||
|
||
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 | 38 | | 0.973846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.064922 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025812 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198570
|
||
|
||
|
||
Printed all double excitations greater than 0.023870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4559 % / 1.5331 %
|
||
|
||
||T1||/||T2|| : 7.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.310808 |
|
||
| 5 6 | 2 1 | 39 | | 0.917299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.032881 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.039825 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045056 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.032227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028207
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210890 5.738596
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210890 5.738596
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.073681684246367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2225 % / 1.1670 %
|
||
|
||
||T1||/||T2|| : 8.4243
|
||
|
||
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 | 38 | | 0.974152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.063566 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025512 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.033514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023575
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.040765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2631467937 7.1605885060
|
||
2 0.9210944259 25.0642543165
|
||
3 1.0355777107 28.1795029657
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.021424419793590
|
||
@@ 3 2 -198.363476787567549
|
||
@@ 3 3 -198.248993502735573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3241 %
|
||
|
||
Double Excitation Contribution : 5.6759 %
|
||
|
||
||T1||/||T2|| : 4.0766
|
||
|
||
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 | 41 | | 0.955647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055073 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050518 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.163261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.194241
|
||
|
||
Printed all double excitations greater than 0.047648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9624 %
|
||
|
||
Double Excitation Contribution : 7.0376 %
|
||
|
||
||T1||/||T2|| : 3.6345
|
||
|
||
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 | 42 | | 0.934365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056398 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075690 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.092068 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.054995 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.069281 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.067401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.192834
|
||
|
||
Printed all double excitations greater than 0.053057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1651 %
|
||
|
||
Double Excitation Contribution : 10.8349 %
|
||
|
||
||T1||/||T2|| : 2.8687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.933851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.072184 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.071789 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.220229 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.073520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.188855
|
||
|
||
Printed all double excitations greater than 0.065833
|
||
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= 1.035578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263153 7.160762
|
||
2 0.921096 25.064305
|
||
3 1.035578 28.179514
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.248993100620396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3241 %
|
||
|
||
Double Excitation Contribution : 5.6759 %
|
||
|
||
||T1||/||T2|| : 4.0766
|
||
|
||
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 | 41 | | 0.955648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.055073 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050517 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.163260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.194241
|
||
|
||
Printed all double excitations greater than 0.047648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9651 %
|
||
|
||
Double Excitation Contribution : 7.0349 %
|
||
|
||
||T1||/||T2|| : 3.6352
|
||
|
||
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 | 42 | | 0.934381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056384 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075675 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.092047 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.054989 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.069256 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.067384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.192837
|
||
|
||
Printed all double excitations greater than 0.053047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1699 %
|
||
|
||
Double Excitation Contribution : 10.8301 %
|
||
|
||
||T1||/||T2|| : 2.8694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.933874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.072172 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.071770 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.220173 |
|
||
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.073509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.188860
|
||
|
||
Printed all double excitations greater than 0.065818
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.921096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263321 7.165331
|
||
2 0.921115 25.064821
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.363455945798904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3550 %
|
||
|
||
Double Excitation Contribution : 5.6450 %
|
||
|
||
||T1||/||T2|| : 4.0884
|
||
|
||
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 | 41 | | 0.955828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.054935 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050487 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.162600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.194273
|
||
|
||
Printed all double excitations greater than 0.047519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0391 %
|
||
|
||
Double Excitation Contribution : 6.9609 %
|
||
|
||
||T1||/||T2|| : 3.6559
|
||
|
||
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 | 42 | | 0.934827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.055866 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.075044 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.091700 |
|
||
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.054860 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.068602 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.067001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.192914
|
||
|
||
Printed all double excitations greater than 0.052767
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.263321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264197 7.189158
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.264197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264196 7.189134
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.020375397959924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4966 %
|
||
|
||
Double Excitation Contribution : 5.5034 %
|
||
|
||
||T1||/||T2|| : 4.1437
|
||
|
||
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 | 41 | | 0.956658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.054271 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.050335 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.159556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.194419
|
||
|
||
Printed all double excitations greater than 0.046919
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 1.014718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2099645067 5.7134248615
|
||
2 0.8955968041 24.3704287325
|
||
3 1.0068479195 27.3977255793
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.074606706785033
|
||
@@ 3 2 -198.388974409396013
|
||
@@ 3 3 -198.277723293930450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2262 % / 1.2054 %
|
||
|
||
||T1||/||T2|| : 8.2976
|
||
|
||
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 | 41 | | 0.973781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025866 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.065185 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4606 % / 1.5487 %
|
||
|
||
||T1||/||T2|| : 6.9835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.311015 |
|
||
| 5 7 | 2 1 | 42 | | 0.917036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.033203 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.040038 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045280 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.032419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.6687 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3995 % / 17.9318 %
|
||
|
||
||T1||/||T2|| : 2.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.825125 |
|
||
| 1 3 | 2 1 | 19 | | -0.209311 |
|
||
| 5 7 | 2 1 | 42 | | 0.251085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.379138 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.100922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.179632
|
||
|
||
|
||
Printed all double excitations greater than 0.087935
|
||
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= 1.006848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209966 5.713470
|
||
2 0.895579 24.369940
|
||
3 1.006926 27.399838
|
||
|
||
Converged root to diff. -0.000078 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.277645667984729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5686 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2263 % / 1.2052 %
|
||
|
||
||T1||/||T2|| : 8.2982
|
||
|
||
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 | 41 | | 0.973784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025866 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.065169 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4605 % / 1.5486 %
|
||
|
||
||T1||/||T2|| : 6.9838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.310992 |
|
||
| 5 7 | 2 1 | 42 | | 0.917049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.033202 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.040029 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045272 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.032422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.2691 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3831 % / 17.3478 %
|
||
|
||
||T1||/||T2|| : 2.0830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.828860 |
|
||
| 1 3 | 2 1 | 19 | | -0.208809 |
|
||
| 5 7 | 2 1 | 42 | | 0.251648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.371951 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.101425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.180299
|
||
|
||
|
||
Printed all double excitations greater than 0.086558
|
||
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= 0.895579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210109 5.717367
|
||
2 0.895618 24.370997
|
||
|
||
Converged root to diff. -0.000039 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.388953542205257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2255 % / 1.1989 %
|
||
|
||
||T1||/||T2|| : 8.3189
|
||
|
||
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 | 41 | | 0.973846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025812 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.064922 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198570
|
||
|
||
|
||
Printed all double excitations greater than 0.023870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4559 % / 1.5331 %
|
||
|
||
||T1||/||T2|| : 7.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.310808 |
|
||
| 5 7 | 2 1 | 42 | | 0.917299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.032881 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.039825 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045056 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.032227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028207
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210890 5.738596
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.210890 5.738596
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.073681684246367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2225 % / 1.1670 %
|
||
|
||
||T1||/||T2|| : 8.4243
|
||
|
||
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 | 41 | | 0.974152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025512 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.063566 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.033514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023575
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
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= 1.103072
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5394077829 14.6780324270
|
||
2 1.0631153961 28.9288415040
|
||
3 1.0993051361 29.9136144221
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.745163430534177
|
||
@@ 4 2 -198.221455817314904
|
||
@@ 4 3 -198.185266077368141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1110 %
|
||
|
||
Double Excitation Contribution : 99.8890 %
|
||
|
||
||T1||/||T2|| : 0.0333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.006965 |
|
||
| 3 2 | 1 1 | 7 | | 0.006965 |
|
||
| 6 7 | 1 1 | 31 | | -0.021069 |
|
||
| 7 6 | 1 1 | 24 | | -0.021069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922343 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.310379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.006664
|
||
|
||
Printed all double excitations greater than 0.199889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9657 %
|
||
|
||
Double Excitation Contribution : 91.0343 %
|
||
|
||
||T1||/||T2|| : 0.3138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.160988 |
|
||
| 3 2 | 1 1 | 7 | | 0.160988 |
|
||
| 6 7 | 1 1 | 31 | | 0.136739 |
|
||
| 7 6 | 1 1 | 24 | | 0.136739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.288481 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.877070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.059886
|
||
|
||
Printed all double excitations greater than 0.190824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3522 %
|
||
|
||
Double Excitation Contribution : 3.6478 %
|
||
|
||
||T1||/||T2|| : 5.1394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.337738 |
|
||
| 3 2 | 1 1 | 7 | | -0.337738 |
|
||
| 6 7 | 1 1 | 31 | | 0.605508 |
|
||
| 7 6 | 1 1 | 24 | | -0.605508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.054938 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196318
|
||
|
||
Printed all double excitations greater than 0.038199
|
||
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= 1.099305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539539 14.681604
|
||
2 1.063314 28.934257
|
||
3 1.099302 29.913532
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.185269123375974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1110 %
|
||
|
||
Double Excitation Contribution : 99.8890 %
|
||
|
||
||T1||/||T2|| : 0.0333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.006961 |
|
||
| 3 2 | 1 1 | 7 | | 0.006961 |
|
||
| 6 7 | 1 1 | 31 | | -0.021073 |
|
||
| 7 6 | 1 1 | 24 | | -0.021073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.922300 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.310500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.006665
|
||
|
||
Printed all double excitations greater than 0.199889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0423 %
|
||
|
||
Double Excitation Contribution : 90.9577 %
|
||
|
||
||T1||/||T2|| : 0.3153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.161586 |
|
||
| 3 2 | 1 1 | 7 | | 0.161586 |
|
||
| 6 7 | 1 1 | 31 | | 0.137430 |
|
||
| 7 6 | 1 1 | 24 | | 0.137430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.288397 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.876643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.060141
|
||
|
||
Printed all double excitations greater than 0.190744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3522 %
|
||
|
||
Double Excitation Contribution : 3.6478 %
|
||
|
||
||T1||/||T2|| : 5.1394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.337738 |
|
||
| 3 2 | 1 1 | 7 | | -0.337738 |
|
||
| 6 7 | 1 1 | 31 | | 0.605508 |
|
||
| 7 6 | 1 1 | 24 | | -0.605508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.054938 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.054938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196318
|
||
|
||
Printed all double excitations greater than 0.038199
|
||
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= 1.063314
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540780 14.715371
|
||
2 1.065189 28.985258
|
||
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= 1.065189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.540716 14.713627
|
||
2 1.065092 28.982633
|
||
|
||
Converged root to diff. 0.000096 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.219479006706052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1118 %
|
||
|
||
Double Excitation Contribution : 99.8882 %
|
||
|
||
||T1||/||T2|| : 0.0335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.007000 |
|
||
| 3 2 | 1 1 | 7 | | 0.007000 |
|
||
| 6 7 | 1 1 | 31 | | -0.021147 |
|
||
| 7 6 | 1 1 | 24 | | -0.021147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.921886 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.311554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.006687
|
||
|
||
Printed all double excitations greater than 0.199888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8340 %
|
||
|
||
Double Excitation Contribution : 90.1660 %
|
||
|
||
||T1||/||T2|| : 0.3303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.166728 |
|
||
| 3 2 | 1 1 | 7 | | 0.166728 |
|
||
| 6 7 | 1 1 | 31 | | 0.145424 |
|
||
| 7 6 | 1 1 | 24 | | 0.145424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.287443 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.872311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.062718
|
||
|
||
Printed all double excitations greater than 0.189912
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556504 15.143257
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556083 15.131787
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556094 15.132095
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.728476924720837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1206 %
|
||
|
||
Double Excitation Contribution : 99.8794 %
|
||
|
||
||T1||/||T2|| : 0.0347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.007378 |
|
||
| 3 2 | 1 1 | 7 | | 0.007378 |
|
||
| 6 7 | 1 1 | 31 | | -0.022027 |
|
||
| 7 6 | 1 1 | 24 | | -0.022027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.916885 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.324248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.006945
|
||
|
||
Printed all double excitations greater than 0.199879
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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= 1.097921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5112723488 13.9124283197
|
||
2 0.9970467968 27.1310234628
|
||
3 1.0649014992 28.9774438394
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.773298864636132
|
||
@@ 4 2 -198.287524416667310
|
||
@@ 4 3 -198.219669714298618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 99.4631 %
|
||
|
||
||T1||/||T2|| : 0.0635
|
||
|
||
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 | 31 | | -0.040508 |
|
||
| 7 6 | 1 1 | 24 | | 0.040508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.941786 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.237566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.012673
|
||
|
||
|
||
Printed all double excitations greater than 0.199598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1525 % / 93.0197 %
|
||
|
||
||T1||/||T2|| : 0.2707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.164000 |
|
||
| 3 2 | 1 1 | 7 | | -0.164000 |
|
||
| 6 7 | 1 1 | 31 | | 0.082364 |
|
||
| 7 6 | 1 1 | 24 | | -0.082364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.228279 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.907968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.052260
|
||
|
||
|
||
Printed all double excitations greater than 0.193052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2222 % / 0.8511 %
|
||
|
||
||T1||/||T2|| : 9.6008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.404226 |
|
||
| 3 2 | 1 1 | 7 | | 0.404226 |
|
||
| 6 7 | 1 1 | 31 | | 0.574156 |
|
||
| 7 6 | 1 1 | 24 | | 0.574156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023672 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198924
|
||
|
||
|
||
Printed all double excitations greater than 0.020720
|
||
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= 1.064901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.512558 13.947421
|
||
2 0.998872 27.180686
|
||
3 1.064892 28.977182
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.219679344427021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 99.4604 %
|
||
|
||
||T1||/||T2|| : 0.0637
|
||
|
||
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 | 31 | | -0.040657 |
|
||
| 7 6 | 1 1 | 24 | | 0.040657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.941370 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.238920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.012714
|
||
|
||
|
||
Printed all double excitations greater than 0.199595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1526 % / 92.7618 %
|
||
|
||
||T1||/||T2|| : 0.2762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.166579 |
|
||
| 3 2 | 1 1 | 7 | | -0.166579 |
|
||
| 6 7 | 1 1 | 31 | | 0.084949 |
|
||
| 7 6 | 1 1 | 24 | | -0.084949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.228974 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.906289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.053238
|
||
|
||
|
||
Printed all double excitations greater than 0.192784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9281 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2218 % / 0.8501 %
|
||
|
||
||T1||/||T2|| : 9.6068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.404210 |
|
||
| 3 2 | 1 1 | 7 | | 0.404210 |
|
||
| 6 7 | 1 1 | 31 | | 0.574173 |
|
||
| 7 6 | 1 1 | 24 | | 0.574173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.023653 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.023653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198925
|
||
|
||
|
||
Printed all double excitations greater than 0.020707
|
||
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= 0.998872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515057 14.015418
|
||
2 1.002412 27.277007
|
||
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= 1.002412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514925 14.011830
|
||
2 1.002226 27.271947
|
||
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= 1.002226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514932 14.012017
|
||
2 1.002235 27.272193
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.282336527722919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1354 % / 99.4556 %
|
||
|
||
||T1||/||T2|| : 0.0641
|
||
|
||
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 | 31 | | -0.040932 |
|
||
| 7 6 | 1 1 | 24 | | 0.040932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.940606 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.241381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.012792
|
||
|
||
|
||
Printed all double excitations greater than 0.199591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1526 % / 92.2510 %
|
||
|
||
||T1||/||T2|| : 0.2867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.171456 |
|
||
| 3 2 | 1 1 | 7 | | -0.171456 |
|
||
| 6 7 | 1 1 | 31 | | 0.090072 |
|
||
| 7 6 | 1 1 | 24 | | -0.090072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.230196 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.903012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.055123
|
||
|
||
|
||
Printed all double excitations greater than 0.192254
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530927 14.447268
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.530927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530460 14.434555
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.530460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530474 14.434926
|
||
|
||
Converged root to diff. -0.000014 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.754097435801725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1350 % / 99.4229 %
|
||
|
||
||T1||/||T2|| : 0.0666
|
||
|
||
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 | 31 | | -0.042722 |
|
||
| 7 6 | 1 1 | 24 | | 0.042722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.935815 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.256397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.013297
|
||
|
||
|
||
Printed all double excitations greater than 0.199557
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
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= 1.048576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6555038115 17.8371660651
|
||
2 0.9507084799 25.8700937196
|
||
3 0.9767215605 26.5779456486
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.629067401982326
|
||
@@ 5 2 -198.333862733507914
|
||
@@ 5 3 -198.307849652970219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0370 %
|
||
|
||
Double Excitation Contribution : 4.9630 %
|
||
|
||
||T1||/||T2|| : 4.3760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.919613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.125010 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050824 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.049144 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.049144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9321
|
||
|
||
Printed all single excitations greater than 0.194974
|
||
|
||
Printed all double excitations greater than 0.044555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.9059 %
|
||
|
||
Double Excitation Contribution : 55.0941 %
|
||
|
||
||T1||/||T2|| : 0.9028
|
||
|
||
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 | 56 | | 0.469070 |
|
||
| 3 7 | 1 1 | 63 | | -0.469070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.494396 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.494396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.134024
|
||
|
||
Printed all double excitations greater than 0.148451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.6594 %
|
||
|
||
Double Excitation Contribution : 43.3406 %
|
||
|
||
||T1||/||T2|| : 1.1434
|
||
|
||
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 | 56 | | 0.530160 |
|
||
| 3 7 | 1 1 | 63 | | -0.530160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.437959 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.437959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.150545
|
||
|
||
Printed all double excitations greater than 0.131667
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.976722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655823 17.845856
|
||
2 0.953034 25.933375
|
||
3 0.978983 26.639475
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.978983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655814 17.845606
|
||
2 0.952969 25.931595
|
||
3 0.978908 26.637436
|
||
|
||
Converged root to diff. 0.000075 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.305663410084406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0506 %
|
||
|
||
Double Excitation Contribution : 4.9494 %
|
||
|
||
||T1||/||T2|| : 4.3823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.919462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.124876 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050762 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.048841 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.048841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
Printed all single excitations greater than 0.194988
|
||
|
||
Printed all double excitations greater than 0.044494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.3581 %
|
||
|
||
Double Excitation Contribution : 46.6419 %
|
||
|
||
||T1||/||T2|| : 1.0696
|
||
|
||
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 | 56 | | 0.511665 |
|
||
| 3 7 | 1 1 | 63 | | -0.511665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.450014 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.450014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.146093
|
||
|
||
Printed all double excitations greater than 0.136590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.7439 %
|
||
|
||
Double Excitation Contribution : 51.2561 %
|
||
|
||
||T1||/||T2|| : 0.9752
|
||
|
||
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 | 56 | | 0.491914 |
|
||
| 3 7 | 1 1 | 63 | | -0.491914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.480570 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.480570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.139634
|
||
|
||
Printed all double excitations greater than 0.143187
|
||
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= 0.952969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655926 17.848646
|
||
2 0.953692 25.951278
|
||
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= 0.953692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655923 17.848566
|
||
2 0.953675 25.950812
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.330896379441583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0547 %
|
||
|
||
Double Excitation Contribution : 4.9453 %
|
||
|
||
||T1||/||T2|| : 4.3842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.919419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.124836 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050744 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.048760 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.048760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9318
|
||
|
||
Printed all single excitations greater than 0.194992
|
||
|
||
Printed all double excitations greater than 0.044476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.3414 %
|
||
|
||
Double Excitation Contribution : 43.6586 %
|
||
|
||
||T1||/||T2|| : 1.1360
|
||
|
||
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 | 56 | | 0.525893 |
|
||
| 3 7 | 1 1 | 63 | | -0.525893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.433321 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.433321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.150122
|
||
|
||
Printed all double excitations greater than 0.132149
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.655923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657096 17.880482
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.657096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.657092 17.880374
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.627479546665057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1037 %
|
||
|
||
Double Excitation Contribution : 4.8963 %
|
||
|
||
||T1||/||T2|| : 4.4072
|
||
|
||
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 | 56 | | 0.195603 |
|
||
| 3 7 | 1 1 | 63 | | 0.195603 |
|
||
| 5 1 | 1 2 | 15 | | 0.918851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.124367 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.050522 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.047636 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.047636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.195042
|
||
|
||
Printed all double excitations greater than 0.044255
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.791106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4138975489 11.2627252271
|
||
2 0.6489791824 17.6596218777
|
||
3 0.6524376115 17.7537305186
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.870673664541812
|
||
@@ 5 2 -198.635592031014653
|
||
@@ 5 3 -198.632133601993189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1351 % / 0.5366 %
|
||
|
||
||T1||/||T2|| : 12.1611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.972643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004170 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009962 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012292 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008028 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005040 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004435 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008643 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003910 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004113 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014051 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005580 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005252 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005252 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015808 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007818 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005949 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007349 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007349 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011712 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006434 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003767 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003767 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010730 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008272 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007093 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004281 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008643 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009575 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005475 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004502 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004962 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006563 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008173 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003493 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004094 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004502 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004962 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004209 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006563 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008173 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003493 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004094 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003814 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006304 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003464 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005702 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003814 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006304 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006551 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003857 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004946 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003571 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004429 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003601 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003857 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004946 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003571 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004429 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003601 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003435 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007352 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003910 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005436 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003791 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003696 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004650 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004673 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003665 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003496 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009143 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011743 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003910 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005436 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003791 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003696 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004650 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004673 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003665 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003496 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009143 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011743 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003326 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003326 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009053 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003334 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004598 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004142 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010516 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005762 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003469 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.008771 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004997 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006305 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006953 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004638 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003430 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003430 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003326 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003326 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009053 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003334 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004598 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004142 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010516 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005762 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003469 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.008771 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004997 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006305 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006953 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004638 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003430 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199327
|
||
|
||
|
||
Printed all double excitations greater than 0.003278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1341 % / 98.9017 %
|
||
|
||
||T1||/||T2|| : 0.0987
|
||
|
||
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 | 56 | | 0.063209 |
|
||
| 3 7 | 1 1 | 63 | | -0.063209 |
|
||
| 6 2 | 1 1 | 29 | | -0.023825 |
|
||
| 7 3 | 1 1 | 36 | | 0.023825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.685201 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.685201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.019640
|
||
|
||
|
||
Printed all double excitations greater than 0.199033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1275 % / 98.4188 %
|
||
|
||
||T1||/||T2|| : 0.1215
|
||
|
||
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 | 56 | | -0.069648 |
|
||
| 3 7 | 1 1 | 63 | | -0.069648 |
|
||
| 5 1 | 1 1 | 1 | | -0.026912 |
|
||
| 5 1 | 1 2 | 15 | | -0.050534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.683404 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.683404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.024114
|
||
|
||
|
||
Printed all double excitations greater than 0.198541
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.652438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414092 11.268003
|
||
2 0.651967 17.740918
|
||
3 0.655404 17.834447
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.655404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414089 11.267924
|
||
2 0.651905 17.739243
|
||
3 0.655343 17.832789
|
||
|
||
Converged root to diff. 0.000061 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.629228238391136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1348 % / 0.5349 %
|
||
|
||
||T1||/||T2|| : 12.1781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.972654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004168 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009945 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012270 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008025 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005037 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004431 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008634 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003906 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004103 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014041 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005573 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005247 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005247 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015760 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007804 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005948 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007332 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007332 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011699 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006424 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003761 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003761 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010718 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008269 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007091 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004280 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008634 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009562 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005469 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004491 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004957 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006545 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008152 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003486 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004087 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004491 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004957 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004204 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006545 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008152 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003486 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004087 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003814 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006301 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003459 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005702 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003814 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006301 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006542 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003858 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004946 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003564 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004426 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003604 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003858 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004946 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003564 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004426 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003604 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003433 |
|
||
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003275 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007347 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003900 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005428 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003793 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003696 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004654 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004671 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003663 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003495 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009127 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011728 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003900 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005428 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003793 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003696 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004654 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004671 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003663 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003495 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009127 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011728 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003325 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003325 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009030 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003329 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004592 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004139 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010487 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005747 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003468 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.008662 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004963 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006290 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006946 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004634 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003422 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003422 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003325 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003325 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009030 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003329 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004592 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004139 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010487 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005747 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003468 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.008662 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004963 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006290 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006946 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004634 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003422 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1339 % / 98.8775 %
|
||
|
||
||T1||/||T2|| : 0.0999
|
||
|
||
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 | 56 | | 0.064116 |
|
||
| 3 7 | 1 1 | 63 | | -0.064116 |
|
||
| 6 2 | 1 1 | 29 | | -0.023940 |
|
||
| 7 3 | 1 1 | 36 | | 0.023940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.685085 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.685085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.019886
|
||
|
||
|
||
Printed all double excitations greater than 0.199009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4816 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1273 % / 98.3911 %
|
||
|
||
||T1||/||T2|| : 0.1226
|
||
|
||
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 | 56 | | -0.070726 |
|
||
| 3 7 | 1 1 | 63 | | -0.070726 |
|
||
| 5 1 | 1 1 | 1 | | -0.027265 |
|
||
| 5 1 | 1 2 | 15 | | -0.050064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.683274 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.683274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.024344
|
||
|
||
|
||
Printed all double excitations greater than 0.198513
|
||
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= 0.651905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414092 11.268017
|
||
2 0.651978 17.741218
|
||
|
||
Converged root to diff. -0.000073 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.632593424881605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1348 % / 0.5349 %
|
||
|
||
||T1||/||T2|| : 12.1781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.972654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004168 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009945 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012270 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008025 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005037 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004431 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008634 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003906 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004103 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014041 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005573 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005247 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005247 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015760 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007804 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005948 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007332 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007332 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011699 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006424 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003761 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003761 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010718 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008269 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007091 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004280 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008634 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009562 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005469 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004491 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004957 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006545 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008152 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003486 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004087 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004491 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004957 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004204 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006545 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008152 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003486 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004087 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003814 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006301 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003459 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005702 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003814 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006301 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006542 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003858 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004946 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003564 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004426 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003604 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003858 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004946 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003564 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004426 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003604 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003433 |
|
||
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003275 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007347 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003900 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005428 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003793 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003696 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004654 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004671 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003663 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003495 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009127 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011728 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003900 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005428 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003793 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003696 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004654 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004671 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003663 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003495 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009127 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011728 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003325 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003325 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.009030 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003329 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004592 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004139 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010487 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005747 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003468 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.008662 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004963 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006290 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006946 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004634 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003422 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003422 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003325 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003325 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.009030 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003329 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004592 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004139 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010487 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005747 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003468 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.008662 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004963 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006290 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006946 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004634 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003422 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1339 % / 98.8775 %
|
||
|
||
||T1||/||T2|| : 0.0999
|
||
|
||
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 | 56 | | 0.064116 |
|
||
| 3 7 | 1 1 | 63 | | -0.064116 |
|
||
| 6 2 | 1 1 | 29 | | -0.023940 |
|
||
| 7 3 | 1 1 | 36 | | 0.023940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.685085 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.685085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.019886
|
||
|
||
|
||
Printed all double excitations greater than 0.199009
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414404 11.276514
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414404 11.276506
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.870167224758774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1344 % / 0.5324 %
|
||
|
||
||T1||/||T2|| : 12.2052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.972670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004166 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.009916 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012235 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008020 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005032 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004425 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008621 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | 0.003898 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004089 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014023 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | 0.005562 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.005239 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.005239 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015672 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.007784 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005944 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.007305 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.007305 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.011672 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.006409 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003752 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003752 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010697 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008264 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.007085 |
|
||
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.004278 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008621 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.009539 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005461 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004473 |
|
||
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004948 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006518 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.008121 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003476 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.004077 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004473 |
|
||
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004948 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | -0.004198 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006518 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.008121 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003476 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.004077 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003814 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006298 |
|
||
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003450 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005699 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003814 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006298 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | -0.006527 |
|
||
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003859 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.004945 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003555 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004421 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003608 |
|
||
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003859 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.004945 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003555 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004421 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003608 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003431 |
|
||
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003276 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | 0.007344 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003886 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005418 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.003794 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003696 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004658 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004668 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003660 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003494 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.009101 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.011706 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003886 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005418 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.003794 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003696 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004658 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004668 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003660 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003494 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.009101 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.011706 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003324 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003324 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008981 |
|
||
| 1 2 6 1 | 1 1 1 2 | 39 8 | (-) 5109 | 0.003316 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004583 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004135 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010432 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005724 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003467 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.008551 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004914 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.006267 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006934 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004628 |
|
||
| 2 5 5 6 | 7 4 1 1 | 38 41 | (-) 6890 | -0.003407 |
|
||
| 2 8 5 7 | 7 1 1 1 | 38 52 | (-) 7484 | 0.003407 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003324 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003324 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008981 |
|
||
| 1 3 7 1 | 1 1 1 2 | 42 8 | (-) 8028 | 0.003316 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004583 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004135 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010432 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005724 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003467 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.008551 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004914 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.006267 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006934 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004628 |
|
||
| 4 8 6 6 | 3 2 1 1 | 41 39 | (-) 9701 | 0.003407 |
|
||
| 4 5 6 7 | 3 4 1 1 | 41 44 | (-) 9971 | 0.003407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003266
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.027525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4380735547 11.9205878101
|
||
2 0.8365258305 22.7630257764
|
||
3 0.8943880148 24.3375359028
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.846497658721631
|
||
@@ 6 2 -198.448045382917940
|
||
@@ 6 3 -198.390183198683360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4425 %
|
||
|
||
Double Excitation Contribution : 13.5575 %
|
||
|
||
||T1||/||T2|| : 2.5251
|
||
|
||
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 | 15 | | 0.914951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.079013 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.302203 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.074071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.185949
|
||
|
||
Printed all double excitations greater than 0.073641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2625 %
|
||
|
||
Double Excitation Contribution : 5.7375 %
|
||
|
||
||T1||/||T2|| : 4.0533
|
||
|
||
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 | 39 | | 0.961249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.113721 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.052692 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.048910 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061056 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055594 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.060695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194178
|
||
|
||
Printed all double excitations greater than 0.047906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2182 %
|
||
|
||
Double Excitation Contribution : 90.7818 %
|
||
|
||
||T1||/||T2|| : 0.3187
|
||
|
||
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 | 40 | | 0.112292 |
|
||
| 5 2 | 1 1 | 15 | | 0.268273 |
|
||
| 5 2 | 2 1 | 16 | | -0.061866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.900354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.060723
|
||
|
||
Printed all double excitations greater than 0.190559
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.894388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438435 11.930416
|
||
2 0.836401 22.759617
|
||
3 0.898112 24.438875
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.898112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438426 11.930175
|
||
2 0.836408 22.759818
|
||
3 0.898011 24.436113
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.898011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438426 11.930182
|
||
2 0.836408 22.759812
|
||
3 0.898013 24.436188
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.386557783432920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6039 %
|
||
|
||
Double Excitation Contribution : 13.3961 %
|
||
|
||
||T1||/||T2|| : 2.5426
|
||
|
||
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 | 15 | | 0.915836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.078700 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.299865 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.073295 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.073805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.186122
|
||
|
||
Printed all double excitations greater than 0.073201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3195 %
|
||
|
||
Double Excitation Contribution : 5.6805 %
|
||
|
||
||T1||/||T2|| : 4.0748
|
||
|
||
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 | 39 | | 0.961546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.113001 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.052370 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.048775 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060717 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055230 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.060401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.194236
|
||
|
||
Printed all double excitations greater than 0.047668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2363 %
|
||
|
||
Double Excitation Contribution : 90.7637 %
|
||
|
||
||T1||/||T2|| : 0.3190
|
||
|
||
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 | 40 | | 0.115381 |
|
||
| 5 2 | 1 1 | 15 | | 0.267066 |
|
||
| 5 2 | 2 1 | 16 | | -0.062765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.900010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.060783
|
||
|
||
Printed all double excitations greater than 0.190540
|
||
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= 0.836408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438587 11.934555
|
||
2 0.836353 22.758311
|
||
|
||
Converged root to diff. 0.000055 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.448218642066394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6763 %
|
||
|
||
Double Excitation Contribution : 13.3237 %
|
||
|
||
||T1||/||T2|| : 2.5506
|
||
|
||
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 | 15 | | 0.916234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.078576 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.298810 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.073258 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.073681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.186200
|
||
|
||
Printed all double excitations greater than 0.073003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3425 %
|
||
|
||
Double Excitation Contribution : 5.6575 %
|
||
|
||
||T1||/||T2|| : 4.0836
|
||
|
||
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 | 39 | | 0.961668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.112708 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.052229 |
|
||
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.048721 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060578 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055081 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.060277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.194260
|
||
|
||
Printed all double excitations greater than 0.047571
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439559 11.961004
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.439559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439557 11.960948
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.845014432975063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0878 %
|
||
|
||
Double Excitation Contribution : 12.9122 %
|
||
|
||
||T1||/||T2|| : 2.5970
|
||
|
||
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 | 15 | | 0.918488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.077760 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.292769 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.073023 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.073007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.186642
|
||
|
||
Printed all double excitations greater than 0.071867
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.971539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4072668562 11.0822948988
|
||
2 0.8124086185 22.1067630541
|
||
3 0.8242767828 22.4297122322
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.877304357304496
|
||
@@ 6 2 -198.472162594935270
|
||
@@ 6 3 -198.460294430655040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1973 % / 2.3546 %
|
||
|
||
||T1||/||T2|| : 6.1795
|
||
|
||
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 | 15 | | 0.968734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037209 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.118587 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.035440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.197432
|
||
|
||
|
||
Printed all double excitations greater than 0.031949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7084 % / 10.1179 %
|
||
|
||
||T1||/||T2|| : 2.8700
|
||
|
||
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 | 39 | | 0.917525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.289506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.188864
|
||
|
||
|
||
Printed all double excitations greater than 0.065807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.4001 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7125 % / 44.8873 %
|
||
|
||
||T1||/||T2|| : 1.0705
|
||
|
||
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 | 39 | | 0.661130 |
|
||
| 5 2 | 1 1 | 15 | | 0.249965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.627807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.146151
|
||
|
||
|
||
Printed all double excitations greater than 0.136528
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.824277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407531 11.089472
|
||
2 0.813164 22.127311
|
||
3 0.827719 22.523389
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407530 11.089458
|
||
2 0.813160 22.127203
|
||
3 0.827641 22.521268
|
||
|
||
Converged root to diff. 0.000078 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.456929800764016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1968 % / 2.3202 %
|
||
|
||
||T1||/||T2|| : 6.2233
|
||
|
||
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 | 15 | | 0.968950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037031 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.117364 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.035275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197467
|
||
|
||
|
||
Printed all double excitations greater than 0.031730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6084 % / 6.0638 %
|
||
|
||
||T1||/||T2|| : 3.7400
|
||
|
||
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 | 39 | | 0.944314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.052039 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.214599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.193213
|
||
|
||
|
||
Printed all double excitations greater than 0.051661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.9832 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0428 % / 57.9740 %
|
||
|
||
||T1||/||T2|| : 0.8162
|
||
|
||
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 | 39 | | 0.527855 |
|
||
| 1 6 | 2 1 | 40 | | 0.130129 |
|
||
| 5 2 | 1 1 | 15 | | 0.285706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.716860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
|
||
Printed all single excitations greater than 0.126465
|
||
|
||
|
||
Printed all double excitations greater than 0.154941
|
||
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= 0.813160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407535 11.089596
|
||
2 0.813201 22.128320
|
||
|
||
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.471370404348477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1969 % / 2.3177 %
|
||
|
||
||T1||/||T2|| : 6.2263
|
||
|
||
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 | 15 | | 0.968963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.037026 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.117255 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.035285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197469
|
||
|
||
|
||
Printed all double excitations greater than 0.031715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6021 % / 5.8015 %
|
||
|
||
||T1||/||T2|| : 3.8231
|
||
|
||
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 | 39 | | 0.946033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.052179 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.208811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.193490
|
||
|
||
|
||
Printed all double excitations greater than 0.050611
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408222 11.108289
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408222 11.108298
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.876348777418826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1958 % / 2.2366 %
|
||
|
||
||T1||/||T2|| : 6.3334
|
||
|
||
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 | 15 | | 0.969470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.036590 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.114344 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.197553
|
||
|
||
|
||
Printed all double excitations greater than 0.031192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 1.027525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4380735547 11.9205878101
|
||
2 0.8365258305 22.7630257764
|
||
3 0.8943880148 24.3375359028
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.846497658721631
|
||
@@ 7 2 -198.448045382917911
|
||
@@ 7 3 -198.390183198683360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4425 %
|
||
|
||
Double Excitation Contribution : 13.5575 %
|
||
|
||
||T1||/||T2|| : 2.5251
|
||
|
||
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 | 18 | | 0.914951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.079013 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.302203 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.074071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.185949
|
||
|
||
Printed all double excitations greater than 0.073641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2625 %
|
||
|
||
Double Excitation Contribution : 5.7375 %
|
||
|
||
||T1||/||T2|| : 4.0533
|
||
|
||
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 | 42 | | 0.961249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.113721 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.052692 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.048910 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061056 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055594 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.060695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194178
|
||
|
||
Printed all double excitations greater than 0.047906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2182 %
|
||
|
||
Double Excitation Contribution : 90.7818 %
|
||
|
||
||T1||/||T2|| : 0.3187
|
||
|
||
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 | 43 | | 0.112292 |
|
||
| 5 3 | 1 1 | 18 | | 0.268273 |
|
||
| 5 3 | 2 1 | 19 | | -0.061866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.900354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.060723
|
||
|
||
Printed all double excitations greater than 0.190559
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.894388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438435 11.930416
|
||
2 0.836401 22.759617
|
||
3 0.898112 24.438875
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.898112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438426 11.930175
|
||
2 0.836408 22.759818
|
||
3 0.898011 24.436113
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.898011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438426 11.930182
|
||
2 0.836408 22.759812
|
||
3 0.898013 24.436188
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.386557783432920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6039 %
|
||
|
||
Double Excitation Contribution : 13.3961 %
|
||
|
||
||T1||/||T2|| : 2.5426
|
||
|
||
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 | 18 | | 0.915836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.078700 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.073295 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.299865 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.073805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.186122
|
||
|
||
Printed all double excitations greater than 0.073201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3195 %
|
||
|
||
Double Excitation Contribution : 5.6805 %
|
||
|
||
||T1||/||T2|| : 4.0748
|
||
|
||
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 | 42 | | 0.961546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.113001 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.052370 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.048775 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060717 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055230 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.060401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.194236
|
||
|
||
Printed all double excitations greater than 0.047668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2363 %
|
||
|
||
Double Excitation Contribution : 90.7637 %
|
||
|
||
||T1||/||T2|| : 0.3190
|
||
|
||
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 | 43 | | 0.115381 |
|
||
| 5 3 | 1 1 | 18 | | 0.267066 |
|
||
| 5 3 | 2 1 | 19 | | -0.062765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.900010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.060783
|
||
|
||
Printed all double excitations greater than 0.190540
|
||
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= 0.836408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438587 11.934555
|
||
2 0.836353 22.758311
|
||
|
||
Converged root to diff. 0.000055 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.448218642066394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6763 %
|
||
|
||
Double Excitation Contribution : 13.3237 %
|
||
|
||
||T1||/||T2|| : 2.5506
|
||
|
||
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 | 18 | | 0.916234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.078576 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.073258 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.298810 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.073681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.186200
|
||
|
||
Printed all double excitations greater than 0.073003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3425 %
|
||
|
||
Double Excitation Contribution : 5.6575 %
|
||
|
||
||T1||/||T2|| : 4.0836
|
||
|
||
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 | 42 | | 0.961668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.112708 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.052229 |
|
||
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.048721 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060578 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055081 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.060277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.194260
|
||
|
||
Printed all double excitations greater than 0.047571
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439559 11.961004
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.439559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439557 11.960948
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.845014432975091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0878 %
|
||
|
||
Double Excitation Contribution : 12.9122 %
|
||
|
||
||T1||/||T2|| : 2.5970
|
||
|
||
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 | 18 | | 0.918488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.077760 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.073023 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.292769 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.073007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.186642
|
||
|
||
Printed all double excitations greater than 0.071867
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.971539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4072668562 11.0822948988
|
||
2 0.8124086185 22.1067630541
|
||
3 0.8242767828 22.4297122322
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.877304357304524
|
||
@@ 7 2 -198.472162594935270
|
||
@@ 7 3 -198.460294430655040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1973 % / 2.3546 %
|
||
|
||
||T1||/||T2|| : 6.1795
|
||
|
||
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 | 18 | | 0.968734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037209 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.118587 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.035440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.197432
|
||
|
||
|
||
Printed all double excitations greater than 0.031949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7084 % / 10.1179 %
|
||
|
||
||T1||/||T2|| : 2.8700
|
||
|
||
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 | 42 | | 0.917525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.289506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.188864
|
||
|
||
|
||
Printed all double excitations greater than 0.065807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.4001 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7125 % / 44.8873 %
|
||
|
||
||T1||/||T2|| : 1.0705
|
||
|
||
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 | 42 | | 0.661130 |
|
||
| 5 3 | 1 1 | 18 | | 0.249965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.627807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.146151
|
||
|
||
|
||
Printed all double excitations greater than 0.136528
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.824277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407531 11.089472
|
||
2 0.813164 22.127311
|
||
3 0.827719 22.523389
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.827719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407530 11.089458
|
||
2 0.813160 22.127203
|
||
3 0.827641 22.521268
|
||
|
||
Converged root to diff. 0.000078 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.456929800763987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1968 % / 2.3202 %
|
||
|
||
||T1||/||T2|| : 6.2233
|
||
|
||
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 | 18 | | 0.968950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037031 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.117364 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.035275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197467
|
||
|
||
|
||
Printed all double excitations greater than 0.031730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6084 % / 6.0638 %
|
||
|
||
||T1||/||T2|| : 3.7400
|
||
|
||
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 | 42 | | 0.944314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.052039 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.214599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.193213
|
||
|
||
|
||
Printed all double excitations greater than 0.051661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.9832 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0428 % / 57.9740 %
|
||
|
||
||T1||/||T2|| : 0.8162
|
||
|
||
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 | 42 | | 0.527855 |
|
||
| 1 7 | 2 1 | 43 | | 0.130129 |
|
||
| 5 3 | 1 1 | 18 | | 0.285706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.716860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
|
||
Printed all single excitations greater than 0.126465
|
||
|
||
|
||
Printed all double excitations greater than 0.154941
|
||
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= 0.813160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407535 11.089596
|
||
2 0.813201 22.128320
|
||
|
||
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.471370404348477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1969 % / 2.3177 %
|
||
|
||
||T1||/||T2|| : 6.2263
|
||
|
||
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 | 18 | | 0.968963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.037026 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.117255 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.035285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197469
|
||
|
||
|
||
Printed all double excitations greater than 0.031715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6021 % / 5.8015 %
|
||
|
||
||T1||/||T2|| : 3.8231
|
||
|
||
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 | 42 | | 0.946033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.052179 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.208811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.193490
|
||
|
||
|
||
Printed all double excitations greater than 0.050611
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408222 11.108289
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408222 11.108298
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.876348777418826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1958 % / 2.2366 %
|
||
|
||
||T1||/||T2|| : 6.3334
|
||
|
||
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 | 18 | | 0.969470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.036590 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.114344 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.197553
|
||
|
||
|
||
Printed all double excitations greater than 0.031192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.965471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6408675781 17.4388938948
|
||
2 0.9533517111 25.9420196975
|
||
3 0.9649545298 26.2577484554
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.643703635377420
|
||
@@ 8 2 -198.331219502372903
|
||
@@ 8 3 -198.319616683663781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2157 %
|
||
|
||
Double Excitation Contribution : 99.7843 %
|
||
|
||
||T1||/||T2|| : 0.0465
|
||
|
||
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 | 31 | | -0.029407 |
|
||
| 3 6 | 1 1 | 24 | | 0.029407 |
|
||
| 6 3 | 1 1 | 14 | | 0.012352 |
|
||
| 7 2 | 1 1 | 7 | | -0.012352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688271 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.688271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.009288
|
||
|
||
Printed all double excitations greater than 0.199784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.9256 %
|
||
|
||
Double Excitation Contribution : 45.0744 %
|
||
|
||
||T1||/||T2|| : 1.1039
|
||
|
||
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 | 31 | | 0.519190 |
|
||
| 3 6 | 1 1 | 24 | | 0.519190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.441320 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.441320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.148224
|
||
|
||
Printed all double excitations greater than 0.134275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0979 %
|
||
|
||
Double Excitation Contribution : 4.9021 %
|
||
|
||
||T1||/||T2|| : 4.4045
|
||
|
||
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 | 31 | | 0.684415 |
|
||
| 3 6 | 1 1 | 24 | | -0.684415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.080627 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.080627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195036
|
||
|
||
Printed all double excitations greater than 0.044281
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.964955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640880 17.439228
|
||
2 0.953365 25.942368
|
||
3 0.964954 26.257727
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.319617484039526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2157 %
|
||
|
||
Double Excitation Contribution : 99.7843 %
|
||
|
||
||T1||/||T2|| : 0.0465
|
||
|
||
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 | 31 | | -0.029409 |
|
||
| 3 6 | 1 1 | 24 | | 0.029409 |
|
||
| 6 3 | 1 1 | 14 | | 0.012352 |
|
||
| 7 2 | 1 1 | 7 | | -0.012352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688271 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.688271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.009289
|
||
|
||
Printed all double excitations greater than 0.199784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.9256 %
|
||
|
||
Double Excitation Contribution : 45.0744 %
|
||
|
||
||T1||/||T2|| : 1.1039
|
||
|
||
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 | 31 | | 0.519190 |
|
||
| 3 6 | 1 1 | 24 | | 0.519190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.441320 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.441320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.148224
|
||
|
||
Printed all double excitations greater than 0.134275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0979 %
|
||
|
||
Double Excitation Contribution : 4.9021 %
|
||
|
||
||T1||/||T2|| : 4.4045
|
||
|
||
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 | 31 | | 0.684415 |
|
||
| 3 6 | 1 1 | 24 | | -0.684415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.080627 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.080627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195036
|
||
|
||
Printed all double excitations greater than 0.044281
|
||
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= 0.953365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.641155 17.446709
|
||
2 0.953682 25.951002
|
||
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= 0.953682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.641147 17.446505
|
||
2 0.953674 25.950798
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.330896915007884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2160 %
|
||
|
||
Double Excitation Contribution : 99.7840 %
|
||
|
||
||T1||/||T2|| : 0.0465
|
||
|
||
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 | 31 | | -0.029427 |
|
||
| 3 6 | 1 1 | 24 | | 0.029427 |
|
||
| 6 3 | 1 1 | 14 | | 0.012361 |
|
||
| 7 2 | 1 1 | 7 | | -0.012361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688268 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.688268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.009294
|
||
|
||
Printed all double excitations greater than 0.199784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.2946 %
|
||
|
||
Double Excitation Contribution : 43.7054 %
|
||
|
||
||T1||/||T2|| : 1.1349
|
||
|
||
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 | 31 | | 0.525672 |
|
||
| 3 6 | 1 1 | 24 | | 0.525672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.433592 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.433592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.150059
|
||
|
||
Printed all double excitations greater than 0.132220
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.641147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.648133 17.636600
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.648133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.647985 17.632577
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.647985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.647988 17.632662
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.636582793792030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2286 %
|
||
|
||
Double Excitation Contribution : 99.7714 %
|
||
|
||
||T1||/||T2|| : 0.0479
|
||
|
||
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 | 31 | | -0.030408 |
|
||
| 3 6 | 1 1 | 24 | | 0.030408 |
|
||
| 6 3 | 1 1 | 14 | | 0.012526 |
|
||
| 7 2 | 1 1 | 7 | | -0.012526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688144 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.688144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.009562
|
||
|
||
Printed all double excitations greater than 0.199771
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.963447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6450483531 17.5526585713
|
||
2 0.8754919845 23.8233487642
|
||
3 0.9406170096 25.5954908415
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.639522860318209
|
||
@@ 8 2 -198.409079228912532
|
||
@@ 8 3 -198.343954203900211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1344 % / 98.9333 %
|
||
|
||
||T1||/||T2|| : 0.0970
|
||
|
||
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 | 31 | | -0.061998 |
|
||
| 3 6 | 1 1 | 24 | | -0.061998 |
|
||
| 6 3 | 1 1 | 14 | | 0.023666 |
|
||
| 7 2 | 1 1 | 7 | | 0.023666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.685356 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.685356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.019311
|
||
|
||
|
||
Printed all double excitations greater than 0.199066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.6911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1975 % / 91.1114 %
|
||
|
||
||T1||/||T2|| : 0.3085
|
||
|
||
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 | 31 | | 0.200044 |
|
||
| 3 6 | 1 1 | 24 | | -0.200044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.653871 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.653871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.058961
|
||
|
||
|
||
Printed all double excitations greater than 0.191111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4382 % / 1.1560 %
|
||
|
||
||T1||/||T2|| : 7.8568
|
||
|
||
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 | 31 | | 0.691871 |
|
||
| 3 6 | 1 1 | 24 | | 0.691871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.040045 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.040045 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.032313 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.032313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025252
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.940617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.645584 17.567222
|
||
2 0.876932 23.862525
|
||
3 0.940604 25.595131
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.343967435065878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1344 % / 98.9292 %
|
||
|
||
||T1||/||T2|| : 0.0972
|
||
|
||
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 | 31 | | -0.062160 |
|
||
| 3 6 | 1 1 | 24 | | -0.062160 |
|
||
| 6 3 | 1 1 | 14 | | 0.023679 |
|
||
| 7 2 | 1 1 | 7 | | 0.023679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.685338 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.685338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.019354
|
||
|
||
|
||
Printed all double excitations greater than 0.199061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1984 % / 90.8056 %
|
||
|
||
||T1||/||T2|| : 0.3144
|
||
|
||
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 | 31 | | 0.203675 |
|
||
| 3 6 | 1 1 | 24 | | -0.203675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.652667 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.652667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.059986
|
||
|
||
|
||
Printed all double excitations greater than 0.190792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4375 % / 1.1548 %
|
||
|
||
||T1||/||T2|| : 7.8612
|
||
|
||
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 | 31 | | 0.691883 |
|
||
| 3 6 | 1 1 | 24 | | 0.691883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.040018 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.040018 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.032285 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.032285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198401
|
||
|
||
|
||
Printed all double excitations greater than 0.025238
|
||
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= 0.876932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.647053 17.607218
|
||
2 0.880837 23.968787
|
||
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= 0.880837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646965 17.604826
|
||
2 0.880603 23.962423
|
||
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= 0.880603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646971 17.604969
|
||
2 0.880616 23.962769
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.403955613583804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1342 % / 98.9178 %
|
||
|
||
||T1||/||T2|| : 0.0978
|
||
|
||
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 | 31 | | -0.062587 |
|
||
| 3 6 | 1 1 | 24 | | -0.062587 |
|
||
| 6 3 | 1 1 | 14 | | 0.023764 |
|
||
| 7 2 | 1 1 | 7 | | 0.023764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.685277 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.685277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.019473
|
||
|
||
|
||
Printed all double excitations greater than 0.199050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2016 % / 89.9532 %
|
||
|
||
||T1||/||T2|| : 0.3305
|
||
|
||
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 | 31 | | 0.213481 |
|
||
| 3 6 | 1 1 | 24 | | -0.213481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.649315 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.649315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.062754
|
||
|
||
|
||
Printed all double excitations greater than 0.189900
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.646971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.652082 17.744042
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.652082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651976 17.741161
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.651976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.651978 17.741221
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.632593312188106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1339 % / 98.8766 %
|
||
|
||
||T1||/||T2|| : 0.1000
|
||
|
||
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 | 31 | | -0.064147 |
|
||
| 3 6 | 1 1 | 24 | | -0.064147 |
|
||
| 6 3 | 1 1 | 14 | | 0.023954 |
|
||
| 7 2 | 1 1 | 7 | | 0.023954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.685079 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.685079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.019895
|
||
|
||
|
||
Printed all double excitations greater than 0.199008
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7550796251
|
||
Total MP2 energy: -199.2646181838
|
||
Total CC2 energy: -199.2699516628
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0564587 | 28.74770 | 231865.881 | 94.08 |
|
||
| ^1Ag | 2 | 1.1028860 | 30.01105 | 242055.490 | 96.89 |
|
||
| ^1Ag | 3 | 1.1226654 | 30.54928 | 246396.573 | 96.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9662254 | 26.29233 | 212061.962 | 98.95 |
|
||
| ^3Ag | 2 | 1.0187818 | 27.72246 | 223596.764 | 99.21 |
|
||
| ^3Ag | 3 | 1.0671507 | 29.03865 | 234212.502 | 99.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2680935 | 7.29519 | 58839.717 | 96.63 |
|
||
| ^1B3u | 2 | 0.9171453 | 24.95679 | 201290.131 | 95.27 |
|
||
| ^1B3u | 3 | 1.0298180 | 28.02277 | 226018.934 | 94.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2142654 | 5.83046 | 47025.830 | 98.99 |
|
||
| ^3B3u | 2 | 0.8946437 | 24.34449 | 196351.597 | 98.52 |
|
||
| ^3B3u | 3 | 1.0035740 | 27.30864 | 220259.022 | 97.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2680935 | 7.29519 | 58839.717 | 96.63 |
|
||
| ^1B2u | 2 | 0.9171453 | 24.95679 | 201290.131 | 95.27 |
|
||
| ^1B2u | 3 | 1.0298180 | 28.02277 | 226018.934 | 94.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2142654 | 5.83046 | 47025.830 | 98.99 |
|
||
| ^3B2u | 2 | 0.8946437 | 24.34449 | 196351.597 | 98.52 |
|
||
| ^3B2u | 3 | 1.0035740 | 27.30864 | 220259.022 | 97.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0988181 | 29.90036 | 241162.703 | 96.99 |
|
||
| ^1B1g | 2 | 1.1028861 | 30.01106 | 242055.524 | 96.57 |
|
||
| ^1B1g | 3 | 1.1543625 | 31.41180 | 253353.293 | 93.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0671501 | 29.03863 | 234212.375 | 99.15 |
|
||
| ^3B1g | 2 | 1.0997444 | 29.92557 | 241365.986 | 98.85 |
|
||
| ^3B1g | 3 | 1.1479842 | 31.23824 | 251953.415 | 97.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6673176 | 18.15864 | 146459.287 | 96.97 |
|
||
| ^1B1u | 2 | 0.9590220 | 26.09631 | 210480.989 | 96.04 |
|
||
| ^1B1u | 3 | 1.0353542 | 28.17342 | 227233.973 | 94.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4239827 | 11.53716 | 93053.440 | 99.49 |
|
||
| ^3B1u | 2 | 0.8985989 | 24.45212 | 197219.651 | 98.89 |
|
||
| ^3B1u | 3 | 0.9350784 | 25.44478 | 205225.989 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4613834 | 12.55488 | 101261.951 | 95.32 |
|
||
| ^1B2g | 2 | 0.8288236 | 22.55344 | 181905.742 | 95.69 |
|
||
| ^1B2g | 3 | 1.0422241 | 28.36036 | 228741.750 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4183471 | 11.38380 | 91816.570 | 98.79 |
|
||
| ^3B2g | 2 | 0.8087841 | 22.00814 | 177507.592 | 98.49 |
|
||
| ^3B2g | 3 | 1.0319031 | 28.07951 | 226476.548 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4613834 | 12.55488 | 101261.951 | 95.32 |
|
||
| ^1B3g | 2 | 0.8288236 | 22.55344 | 181905.742 | 95.69 |
|
||
| ^1B3g | 3 | 1.0422241 | 28.36036 | 228741.750 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4183471 | 11.38380 | 91816.570 | 98.79 |
|
||
| ^3B3g | 2 | 0.8087841 | 22.00814 | 177507.592 | 98.49 |
|
||
| ^3B3g | 3 | 1.0319031 | 28.07951 | 226476.548 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9583279 | 26.07743 | 210328.666 | 96.21 |
|
||
| ^1Au | 2 | 0.9590214 | 26.09630 | 210480.870 | 96.04 |
|
||
| ^1Au | 3 | 1.2965151 | 35.27997 | 284552.162 | 94.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9350791 | 25.44480 | 205226.142 | 98.64 |
|
||
| ^3Au | 2 | 0.9589700 | 26.09490 | 210469.578 | 98.48 |
|
||
| ^3Au | 3 | 1.2828295 | 34.90757 | 281548.539 | 97.58 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.2134929661
|
||
2 ^1Ag -198.1670656905
|
||
3 ^1Ag -198.1472862605
|
||
1 ^3Ag -198.3037262613
|
||
2 ^3Ag -198.2511698364
|
||
3 ^3Ag -198.2028009717
|
||
1 ^1B3u -199.0018581830
|
||
2 ^1B3u -198.3528063330
|
||
3 ^1B3u -198.2401336170
|
||
1 ^3B3u -199.0556862135
|
||
2 ^3B3u -198.3753079490
|
||
3 ^3B3u -198.2663777073
|
||
1 ^1B2u -199.0018581830
|
||
2 ^1B2u -198.3528063330
|
||
3 ^1B2u -198.2401336170
|
||
1 ^3B2u -199.0556862135
|
||
2 ^3B2u -198.3753079490
|
||
3 ^3B2u -198.2663777073
|
||
1 ^1B1g -198.1711335258
|
||
2 ^1B1g -198.1670655368
|
||
3 ^1B1g -198.1155891134
|
||
1 ^3B1g -198.2028015540
|
||
2 ^3B1g -198.1702073031
|
||
3 ^3B1g -198.1219674237
|
||
1 ^1B1u -198.6026340430
|
||
2 ^1B1u -198.3109297040
|
||
3 ^1B1u -198.2345974928
|
||
1 ^3B1u -198.8459689916
|
||
2 ^3B1u -198.3713528075
|
||
3 ^3B1u -198.3348732439
|
||
1 ^1B2g -198.8085682612
|
||
2 ^1B2g -198.4411281115
|
||
3 ^1B2g -198.2277275542
|
||
1 ^3B2g -198.8516045845
|
||
2 ^3B2g -198.4611675567
|
||
3 ^3B2g -198.2380485759
|
||
1 ^1B3g -198.8085682612
|
||
2 ^1B3g -198.4411281115
|
||
3 ^1B3g -198.2277275542
|
||
1 ^3B3g -198.8516045845
|
||
2 ^3B3g -198.4611675567
|
||
3 ^3B3g -198.2380485759
|
||
1 ^1Au -198.3116237362
|
||
2 ^1Au -198.3109302445
|
||
3 ^1Au -197.9734366047
|
||
1 ^3Au -198.3348725476
|
||
2 ^3Au -198.3109816954
|
||
3 ^3Au -197.9871221189
|
||
|
||
|
||
Total SCF energy: -198.7550796251
|
||
Total RSTAR energy: -199.2699516628
|
||
Total CCSD energy: -199.2691776586
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7088321 | 19.28830 | 155570.663 | 0.45 |
|
||
| ^1Ag | 2 | 0.7182148 | 19.54362 | 157629.921 | 1.87 |
|
||
| ^1Ag | 3 | 1.0190459 | 27.72965 | 223654.713 | 84.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9557164 | 26.00637 | 209755.503 | 98.50 |
|
||
| ^3Ag | 2 | 1.0131753 | 27.56990 | 222366.263 | 99.09 |
|
||
| ^3Ag | 3 | 1.0646970 | 28.97188 | 233673.982 | 99.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2656554 | 7.22885 | 58304.626 | 95.52 |
|
||
| ^1B3u | 2 | 0.9237894 | 25.13759 | 202748.345 | 94.92 |
|
||
| ^1B3u | 3 | 1.0407653 | 28.32067 | 228421.586 | 92.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2111265 | 5.74504 | 46336.915 | 98.84 |
|
||
| ^3B3u | 2 | 0.8977622 | 24.42935 | 197036.022 | 98.55 |
|
||
| ^3B3u | 3 | 1.0147184 | 27.61189 | 222704.934 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2656554 | 7.22885 | 58304.626 | 95.52 |
|
||
| ^1B2u | 2 | 0.9237894 | 25.13759 | 202748.345 | 94.92 |
|
||
| ^1B2u | 3 | 1.0407653 | 28.32067 | 228421.586 | 92.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2111265 | 5.74504 | 46336.915 | 98.84 |
|
||
| ^3B2u | 2 | 0.8977622 | 24.42935 | 197036.022 | 98.55 |
|
||
| ^3B2u | 3 | 1.0147184 | 27.61189 | 222704.934 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7088324 | 19.28831 | 155570.728 | 0.24 |
|
||
| ^1B1g | 2 | 1.0989579 | 29.90417 | 241193.373 | 96.98 |
|
||
| ^1B1g | 3 | 1.1030719 | 30.01611 | 242096.302 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6894439 | 18.76072 | 151315.440 | 0.90 |
|
||
| ^3B1g | 2 | 1.0646943 | 28.97180 | 233673.381 | 99.13 |
|
||
| ^3B1g | 3 | 1.0979208 | 29.87594 | 240965.760 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6642209 | 18.07437 | 145779.634 | 95.84 |
|
||
| ^1B1u | 2 | 0.9645755 | 26.24743 | 211699.847 | 95.83 |
|
||
| ^1B1u | 3 | 1.0485757 | 28.53320 | 230135.759 | 93.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4126902 | 11.22987 | 90575.031 | 99.40 |
|
||
| ^3B1u | 2 | 0.7884783 | 21.45559 | 173050.981 | 3.34 |
|
||
| ^3B1u | 3 | 0.7911059 | 21.52709 | 173627.671 | 5.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4477686 | 12.18440 | 98273.837 | 91.29 |
|
||
| ^1B2g | 2 | 0.8366174 | 22.76552 | 183616.298 | 95.60 |
|
||
| ^1B2g | 3 | 1.0275247 | 27.96037 | 225515.595 | 53.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4121439 | 11.21501 | 90455.131 | 98.31 |
|
||
| ^3B2g | 2 | 0.8147778 | 22.17123 | 178823.051 | 98.60 |
|
||
| ^3B2g | 3 | 0.9715392 | 26.43693 | 213228.215 | 37.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4477686 | 12.18440 | 98273.837 | 91.29 |
|
||
| ^1B3g | 2 | 0.8366174 | 22.76552 | 183616.298 | 95.60 |
|
||
| ^1B3g | 3 | 1.0275247 | 27.96037 | 225515.595 | 53.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4121439 | 11.21501 | 90455.131 | 98.31 |
|
||
| ^3B3g | 2 | 0.8147778 | 22.17123 | 178823.051 | 98.60 |
|
||
| ^3B3g | 3 | 0.9715392 | 26.43693 | 213228.215 | 37.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7849243 | 21.35888 | 172270.978 | 0.69 |
|
||
| ^1Au | 2 | 0.9645749 | 26.24742 | 211699.718 | 95.83 |
|
||
| ^1Au | 3 | 0.9654713 | 26.27181 | 211896.463 | 95.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7884788 | 21.45560 | 173051.092 | 3.34 |
|
||
| ^3Au | 2 | 0.9408422 | 25.60162 | 206491.003 | 98.65 |
|
||
| ^3Au | 3 | 0.9634472 | 26.21673 | 211452.210 | 98.52 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.5603455572
|
||
2 ^1Ag -198.5509628879
|
||
3 ^1Ag -198.2501317948
|
||
1 ^3Ag -198.3134612573
|
||
2 ^3Ag -198.2560024049
|
||
3 ^3Ag -198.2044806486
|
||
1 ^1B3u -199.0035222322
|
||
2 ^1B3u -198.3453882173
|
||
3 ^1B3u -198.2284123228
|
||
1 ^3B3u -199.0580511370
|
||
2 ^3B3u -198.3714154790
|
||
3 ^3B3u -198.2544593057
|
||
1 ^1B2u -199.0035222322
|
||
2 ^1B2u -198.3453882173
|
||
3 ^1B2u -198.2284123228
|
||
1 ^3B2u -199.0580511370
|
||
2 ^3B2u -198.3714154790
|
||
3 ^3B2u -198.2544593057
|
||
1 ^1B1g -198.5603452590
|
||
2 ^1B1g -198.1702197803
|
||
3 ^1B1g -198.1661057330
|
||
1 ^3B1g -198.5797337786
|
||
2 ^3B1g -198.2044833870
|
||
3 ^3B1g -198.1712568610
|
||
1 ^1B1u -198.6049567679
|
||
2 ^1B1u -198.3046021725
|
||
3 ^1B1u -198.2206019759
|
||
1 ^3B1u -198.8564874489
|
||
2 ^3B1u -198.4806993644
|
||
3 ^3B1u -198.4780717739
|
||
1 ^1B2g -198.8214091062
|
||
2 ^1B2g -198.4325602381
|
||
3 ^1B2g -198.2416529937
|
||
1 ^3B2g -198.8570337509
|
||
2 ^3B2g -198.4543998789
|
||
3 ^3B2g -198.2976384171
|
||
1 ^1B3g -198.8214091062
|
||
2 ^1B3g -198.4325602381
|
||
3 ^1B3g -198.2416529937
|
||
1 ^3B3g -198.8570337509
|
||
2 ^3B3g -198.4543998789
|
||
3 ^3B3g -198.2976384171
|
||
1 ^1Au -198.4842533210
|
||
2 ^1Au -198.3046027629
|
||
3 ^1Au -198.3037063248
|
||
1 ^3Au -198.4806988616
|
||
2 ^3Au -198.3283354145
|
||
3 ^3Au -198.3057304929
|
||
|
||
|
||
Total SCF energy: -198.7550796251
|
||
Total RSTAR energy: -199.2691776586
|
||
Total CC3 energy: -199.2845712135
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5560945 | 15.13210 | 122048.628 | 0.23 |
|
||
| ^1Ag | 2 | 0.5727944 | 15.58653 | 125713.841 | 0.96 |
|
||
| ^1Ag | 3 | 0.9715871 | 26.43823 | 213238.721 | 67.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9529889 | 25.93215 | 209156.889 | 98.06 |
|
||
| ^3Ag | 2 | 1.0129017 | 27.56246 | 222306.236 | 98.89 |
|
||
| ^3Ag | 3 | 1.0648907 | 28.97715 | 233716.485 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2641958 | 7.18913 | 57984.279 | 94.50 |
|
||
| ^1B3u | 2 | 0.9211153 | 25.06482 | 202161.432 | 93.04 |
|
||
| ^1B3u | 3 | 1.0355781 | 28.17951 | 227283.122 | 89.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2108895 | 5.73860 | 46284.901 | 98.61 |
|
||
| ^3B3u | 2 | 0.8956177 | 24.37100 | 196565.356 | 98.01 |
|
||
| ^3B3u | 3 | 1.0069255 | 27.39984 | 220994.611 | 81.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2641958 | 7.18913 | 57984.279 | 94.50 |
|
||
| ^1B2u | 2 | 0.9211153 | 25.06482 | 202161.432 | 93.04 |
|
||
| ^1B2u | 3 | 1.0355781 | 28.17951 | 227283.122 | 89.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2108895 | 5.73860 | 46284.901 | 98.61 |
|
||
| ^3B2u | 2 | 0.8956177 | 24.37100 | 196565.356 | 98.01 |
|
||
| ^3B2u | 3 | 1.0069255 | 27.39984 | 220994.611 | 81.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5560943 | 15.13210 | 122048.588 | 0.12 |
|
||
| ^1B1g | 2 | 1.0650922 | 28.98263 | 233760.717 | 9.83 |
|
||
| ^1B1g | 3 | 1.0993021 | 29.91353 | 241268.919 | 96.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5304738 | 14.43493 | 116425.536 | 0.44 |
|
||
| ^3B1g | 2 | 1.0022347 | 27.27219 | 219965.086 | 7.60 |
|
||
| ^3B1g | 3 | 1.0648919 | 28.97718 | 233716.748 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6570917 | 17.88037 | 144214.950 | 95.10 |
|
||
| ^1B1u | 2 | 0.9536748 | 25.95081 | 209307.431 | 56.34 |
|
||
| ^1B1u | 3 | 0.9789078 | 26.63744 | 214845.427 | 48.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4144040 | 11.27651 | 90951.162 | 99.33 |
|
||
| ^3B1u | 2 | 0.6519778 | 17.74122 | 143092.583 | 0.99 |
|
||
| ^3B1u | 3 | 0.6553430 | 17.83279 | 143831.157 | 1.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4395568 | 11.96095 | 96471.561 | 87.09 |
|
||
| ^1B2g | 2 | 0.8363526 | 22.75831 | 183558.171 | 94.34 |
|
||
| ^1B2g | 3 | 0.8980134 | 24.43619 | 197091.165 | 9.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4082224 | 11.10830 | 89594.468 | 97.57 |
|
||
| ^3B2g | 2 | 0.8132008 | 22.12832 | 178476.946 | 93.60 |
|
||
| ^3B2g | 3 | 0.8276414 | 22.52127 | 181646.292 | 39.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4395568 | 11.96095 | 96471.561 | 87.09 |
|
||
| ^1B3g | 2 | 0.8363526 | 22.75831 | 183558.171 | 94.34 |
|
||
| ^1B3g | 3 | 0.8980134 | 24.43619 | 197091.165 | 9.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4082224 | 11.10830 | 89594.468 | 97.57 |
|
||
| ^3B3g | 2 | 0.8132008 | 22.12832 | 178476.946 | 93.60 |
|
||
| ^3B3g | 3 | 0.8276414 | 22.52127 | 181646.292 | 39.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6479884 | 17.63266 | 142217.018 | 0.23 |
|
||
| ^1Au | 2 | 0.9536743 | 25.95080 | 209307.313 | 56.29 |
|
||
| ^1Au | 3 | 0.9649537 | 26.25773 | 211782.862 | 95.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6519779 | 17.74122 | 143092.608 | 0.99 |
|
||
| ^3Au | 2 | 0.8806156 | 23.96277 | 193272.782 | 9.85 |
|
||
| ^3Au | 3 | 0.9406038 | 25.59513 | 206438.666 | 98.41 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.7284767427
|
||
2 ^1Ag -198.7117768041
|
||
3 ^1Ag -198.3129841009
|
||
1 ^3Ag -198.3315822984
|
||
2 ^3Ag -198.2716694656
|
||
3 ^3Ag -198.2196805447
|
||
1 ^1B3u -199.0203753980
|
||
2 ^1B3u -198.3634559458
|
||
3 ^1B3u -198.2489931006
|
||
1 ^3B3u -199.0736816842
|
||
2 ^3B3u -198.3889535422
|
||
3 ^3B3u -198.2776456680
|
||
1 ^1B2u -199.0203753980
|
||
2 ^1B2u -198.3634559458
|
||
3 ^1B2u -198.2489931006
|
||
1 ^3B2u -199.0736816842
|
||
2 ^3B2u -198.3889535422
|
||
3 ^3B2u -198.2776456680
|
||
1 ^1B1g -198.7284769247
|
||
2 ^1B1g -198.2194790067
|
||
3 ^1B1g -198.1852691234
|
||
1 ^3B1g -198.7540974358
|
||
2 ^3B1g -198.2823365277
|
||
3 ^3B1g -198.2196793444
|
||
1 ^1B1u -198.6274795467
|
||
2 ^1B1u -198.3308963794
|
||
3 ^1B1u -198.3056634101
|
||
1 ^3B1u -198.8701672248
|
||
2 ^3B1u -198.6325934249
|
||
3 ^3B1u -198.6292282384
|
||
1 ^1B2g -198.8450144330
|
||
2 ^1B2g -198.4482186421
|
||
3 ^1B2g -198.3865577834
|
||
1 ^3B2g -198.8763487774
|
||
2 ^3B2g -198.4713704043
|
||
3 ^3B2g -198.4569298008
|
||
1 ^1B3g -198.8450144330
|
||
2 ^1B3g -198.4482186421
|
||
3 ^1B3g -198.3865577834
|
||
1 ^3B3g -198.8763487774
|
||
2 ^3B3g -198.4713704043
|
||
3 ^3B3g -198.4569298008
|
||
1 ^1Au -198.6365827938
|
||
2 ^1Au -198.3308969150
|
||
3 ^1Au -198.3196174840
|
||
1 ^3Au -198.6325933122
|
||
2 ^3Au -198.4039556136
|
||
3 ^3Au -198.3439674351
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 10454.272 2987.268
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:40:13 2019
|
||
Host name : nazare087.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 54 minutes 15 seconds
|
||
Total wall time used in DALTON: 49 minutes 47 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:40:13 2019
|
||
Host name : nazare087.cluster
|