15910 lines
675 KiB
Plaintext
15910 lines
675 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
|
||
the code or for the correctness of the results.
|
||
|
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:16:50 2019
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Host name : nazare020.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
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Content of the .mol file
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||
----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.000
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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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Overall default print level: 0
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||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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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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7 : 0.00000000 0.00000000 0.50000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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|
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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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| 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
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
|
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
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
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.529177 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.529177
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.960630 0.000000 1.000000 0.000000
|
||
IC 1.960630 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 257763.57 MHz ( 8.598067 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 49.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.32 seconds
|
||
Total CPU time used in HERMIT: 0.34 seconds
|
||
Total wall time used in HERMIT: 0.09 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-16.348879 -1.433010 -0.191877
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.789252
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.789252
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.543917 -0.747379 -0.012537
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.228148
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.228148
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:16:50 2019
|
||
Host name : nazare020.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 2 1 1 0 2 0 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 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -100.810073219 7.41D+00 -1.01D+02 2 1 1 0 2 0 1 0
|
||
Virial theorem: -V/T = 1.896810
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -104.200488064 3.51D+00 -3.39D+00 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.817974
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -104.491667418 4.49D-01 -2.91D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.859376
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -104.501104390 7.58D-02 -9.44D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862540
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -104.501631069 1.50D-02 -5.27D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.863045
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -104.501647845 1.72D-03 -1.68D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862986
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -104.501648086 3.32D-04 -2.40D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862985
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -104.501648092 2.88D-05 -6.28D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862981
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -104.501648092 2.38D-06 -9.79D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.862981
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -104.501648092 4.61D-07 -6.54D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -104.501648091955 4.61D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -16.07725483 -1.43640912 -0.59172665 0.42356682 0.53020444
|
||
1.08906499 1.58608572 1.94794367 3.52383045 4.02648852
|
||
4.95889215 5.16608910 6.02191673 7.83341276 11.65232346
|
||
17.75969770
|
||
|
||
2 B3u -1.12688748 0.40378234 1.62953786 2.05844722 3.87006333
|
||
4.36888974 5.16488228 7.73305023
|
||
|
||
3 B2u -1.12688748 0.40378234 1.62953786 2.05844722 3.87006333
|
||
4.36888974 5.16488228 7.73305023
|
||
|
||
4 B1g 1.08906499 4.02648852 5.16608910
|
||
|
||
5 B1u -15.54607712 -0.54565483 0.41641257 0.87470199 1.67615622
|
||
1.74701048 2.10041260 4.04040168 4.46393331 4.53229099
|
||
6.25342506 7.19461105 7.77406834 12.43714132 14.49105396
|
||
55.94553846
|
||
|
||
6 B2g 0.42140172 1.01358550 2.09478295 3.95975204 5.07934154
|
||
5.27850930 6.98124469 12.15909264
|
||
|
||
7 B3g 0.42140172 1.01358551 2.09478295 3.95975204 5.07934154
|
||
5.27850930 6.98124469 12.15909264
|
||
|
||
8 Au 1.67615622 4.46393331 7.77406834
|
||
|
||
E(LUMO) : 0.40378234 au (symmetry 2)
|
||
- E(HOMO) : -0.54565483 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 0.94943717 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.163 0.032
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -104.501648091955
|
||
@ Nuclear repulsion: 49.000000000000
|
||
@ Electronic energy: -153.501648091955
|
||
|
||
@ Final gradient norm: 0.000000461309
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:16:50 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7132 -0.0557 0.0106 -0.1254 -0.0859 -0.0000 0.0056
|
||
2 N :s 0.0977 0.8978 -0.2285 -0.2627 -0.4727 -0.0000 -0.5432
|
||
3 N :s -0.0433 -0.0932 0.1619 0.4181 -0.4861 -0.0000 1.7437
|
||
4 N :s -0.0356 -0.2420 0.3413 -1.7560 0.8164 0.0000 -1.2680
|
||
5 N :pz -0.0930 -0.6319 1.2329 0.3747 0.2038 -0.0000 0.6315
|
||
6 N :pz 0.1099 0.5092 -0.6626 -0.2833 -0.2367 -0.0000 0.8750
|
||
7 N :pz 0.0276 0.2344 -0.2211 -0.3773 -2.6875 -0.0000 1.9939
|
||
8 N :dxx -0.0075 -0.0018 0.0157 0.0633 -0.0297 -0.0055 0.1363
|
||
9 N :dyy -0.0075 -0.0018 0.0157 0.0633 -0.0297 0.0055 0.1363
|
||
10 N :dzz 0.0092 0.0084 -0.0247 0.0593 -0.0111 0.0000 -0.0340
|
||
11 N :dxx -0.0036 -0.0065 0.0077 0.3157 -0.2815 -0.2612 0.8605
|
||
12 N :dyy -0.0036 -0.0065 0.0077 0.3157 -0.2815 0.2612 0.8605
|
||
13 N :dzz -0.0123 -0.0849 0.0784 0.5334 0.0663 0.0000 -0.5602
|
||
14 N :fxxz -0.0045 -0.0218 0.0259 -0.0047 -0.0075 0.0015 -0.0044
|
||
15 N :fyyz -0.0045 -0.0218 0.0259 -0.0047 -0.0075 -0.0015 -0.0044
|
||
16 N :fzzz -0.0086 -0.0181 0.0329 -0.0123 -0.0352 -0.0000 0.0970
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.6068 0.1823 -0.0000 0.1264 0.0000 1.6465
|
||
2 N :s -2.5643 1.1946 -0.0000 0.4352 0.0000 5.1715
|
||
3 N :s 0.2053 3.1170 -0.0000 1.7196 -0.0000 -3.4990
|
||
4 N :s -0.3331 -1.1630 0.0000 -0.2572 0.0000 -0.5816
|
||
5 N :pz -1.5535 -1.3896 -0.0000 0.8567 -0.0000 1.8003
|
||
6 N :pz 1.2668 6.4685 0.0000 0.4954 -0.0000 -7.6362
|
||
7 N :pz -0.3212 2.1176 -0.0000 0.4123 -0.0000 -0.6819
|
||
8 N :dxx 0.0680 0.1680 0.2707 -0.1044 -0.2855 -0.4671
|
||
9 N :dyy 0.0680 0.1680 -0.2707 -0.1044 0.2855 -0.4671
|
||
10 N :dzz 0.1576 -0.0694 0.0000 -0.1716 0.0000 -0.3506
|
||
11 N :dxx 0.3967 0.7316 -0.1634 0.2013 0.0720 -0.9257
|
||
12 N :dyy 0.3967 0.7316 0.1634 0.2013 -0.0720 -0.9257
|
||
13 N :dzz 1.0051 -1.9144 0.0000 -0.6626 0.0000 0.2305
|
||
14 N :fxxz -0.1279 -0.0883 -0.1372 -0.2147 -0.3712 0.6985
|
||
15 N :fyyz -0.1279 -0.0883 0.1372 -0.2147 0.3712 0.6985
|
||
16 N :fzzz -0.1711 0.1032 -0.0000 0.3865 -0.0000 0.5413
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.9091 -0.1305 -0.4979 -2.0521 -0.0000 0.3335 -0.4599
|
||
2 N :px -0.2277 -0.7195 1.7346 3.4165 0.0000 1.4833 3.5016
|
||
3 N :px -0.2511 0.7743 -0.2268 0.2132 -0.0000 -0.3601 -0.2062
|
||
4 N :dxz -0.0505 0.0199 0.0324 0.1153 -0.0000 -0.4452 0.2458
|
||
5 N :dxz -0.0165 -0.0538 1.2350 -0.4826 0.0000 0.9675 -0.4682
|
||
6 N :fxxx 0.0010 0.0550 -0.0651 -0.2539 -0.1149 -0.1106 -0.5870
|
||
7 N :fxyy 0.0010 0.0550 -0.0651 -0.2539 0.3446 -0.1106 -0.5870
|
||
8 N :fxzz 0.0040 0.0856 -0.2366 -0.3602 -0.0000 -0.6819 -0.3879
|
||
|
||
Orbital 8
|
||
1 N :px -3.4394
|
||
2 N :px 2.4999
|
||
3 N :px 1.0884
|
||
4 N :dxz -0.6743
|
||
5 N :dxz -0.8627
|
||
6 N :fxxx -0.3137
|
||
7 N :fxyy -0.3137
|
||
8 N :fxzz 0.7819
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.9091 -0.1305 -0.4979 -2.0521 0.0000 0.3335 -0.4599
|
||
2 N :py -0.2277 -0.7195 1.7346 3.4165 -0.0000 1.4833 3.5016
|
||
3 N :py -0.2511 0.7743 -0.2268 0.2132 0.0000 -0.3601 -0.2062
|
||
4 N :dyz -0.0505 0.0199 0.0324 0.1153 0.0000 -0.4452 0.2458
|
||
5 N :dyz -0.0165 -0.0538 1.2350 -0.4826 -0.0000 0.9675 -0.4682
|
||
6 N :fxxy 0.0010 0.0550 -0.0651 -0.2539 0.3446 -0.1106 -0.5870
|
||
7 N :fyyy 0.0010 0.0550 -0.0651 -0.2539 -0.1149 -0.1106 -0.5870
|
||
8 N :fyzz 0.0040 0.0856 -0.2366 -0.3602 0.0000 -0.6819 -0.3879
|
||
|
||
Orbital 8
|
||
1 N :py -3.4394
|
||
2 N :py 2.4999
|
||
3 N :py 1.0884
|
||
4 N :dyz -0.6743
|
||
5 N :dyz -0.8627
|
||
6 N :fxxy -0.3137
|
||
7 N :fyyy -0.3137
|
||
8 N :fyzz 0.7819
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy 0.0110 -0.5414 0.5709
|
||
2 N :dxy 0.5223 0.3268 -0.1440
|
||
3 N :fxyz -0.0030 0.2744 0.7425
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7087 0.0016 0.0088 -0.0995 0.0000 0.0697 0.1964
|
||
2 N :s -0.0317 0.5534 0.2824 -0.1320 -0.0000 0.5736 1.2237
|
||
3 N :s 0.0212 -0.0050 -0.2718 1.8303 0.0000 0.1703 -4.4317
|
||
4 N :s 0.0206 -0.6961 49.8169 -91.7869 -0.0000 -27.2433 73.5074
|
||
5 N :pz -0.0394 0.4083 0.1513 0.2609 -0.0000 0.2447 0.3455
|
||
6 N :pz 0.0423 -0.0403 0.0920 0.2221 -0.0000 -1.5225 2.9966
|
||
7 N :pz 0.0112 0.1803 -10.8637 17.4287 0.0000 5.5779 -13.3475
|
||
8 N :dxx 0.0000 0.0010 0.0049 0.0721 -0.0547 -0.0506 -0.0971
|
||
9 N :dyy 0.0000 0.0010 0.0049 0.0721 0.0547 -0.0506 -0.0971
|
||
10 N :dzz 0.0028 0.0037 -0.0400 0.2007 0.0000 0.0572 -0.5079
|
||
11 N :dxx -0.0012 0.0181 -0.3923 1.6894 -0.9368 0.6725 -3.4155
|
||
12 N :dyy -0.0012 0.0181 -0.3923 1.6894 0.9368 0.6725 -3.4155
|
||
13 N :dzz -0.0014 0.0113 -0.1566 1.4131 0.0000 -0.4866 -2.7106
|
||
14 N :fxxz -0.0029 0.0044 -0.0466 0.1873 0.1359 0.1365 -0.5658
|
||
15 N :fyyz -0.0029 0.0044 -0.0466 0.1873 -0.1359 0.1365 -0.5658
|
||
16 N :fzzz -0.0028 0.0030 -0.0580 0.1184 0.0000 0.1993 -0.3908
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.0307 0.0000 0.1330 0.3588 -0.0317
|
||
2 N :s -0.0203 -0.0000 -0.1949 0.8333 -0.2609
|
||
3 N :s 7.6799 -0.0000 -7.4468 5.9597 -7.2500
|
||
4 N :s -49.4731 0.0000 19.9739 4.4293 35.1261
|
||
5 N :pz 1.3200 -0.0000 -0.3526 -0.1317 1.2581
|
||
6 N :pz -11.6758 0.0000 6.9520 -9.2809 13.0954
|
||
7 N :pz 8.3660 -0.0000 -2.8291 -1.1054 -6.5694
|
||
8 N :dxx -0.2075 0.0500 -0.1886 -0.7031 0.0042
|
||
9 N :dyy -0.2075 -0.0500 -0.1886 -0.7031 0.0042
|
||
10 N :dzz 1.2089 -0.0000 -0.6870 0.7688 -0.9396
|
||
11 N :dxx 3.7497 0.7646 -2.2428 0.9663 -3.3949
|
||
12 N :dyy 3.7497 -0.7646 -2.2428 0.9663 -3.3949
|
||
13 N :dzz 3.1707 -0.0000 -3.0989 1.9691 -3.1882
|
||
14 N :fxxz 1.4236 -0.5835 -1.0135 2.0716 -1.8873
|
||
15 N :fyyz 1.4236 0.5835 -1.0135 2.0716 -1.8873
|
||
16 N :fzzz 1.2166 -0.0000 -0.3304 0.7416 -1.7759
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.2319 -0.5843 -0.6048 -2.5289 0.0000 0.5959 0.3614
|
||
2 N :px 1.3053 2.9758 -11.5112 18.6770 -0.0000 4.4345 -22.8177
|
||
3 N :px 2.8048 2.9635 -2.3609 2.0374 -0.0000 0.8331 -0.6438
|
||
4 N :dxz -0.0293 -0.1474 0.4272 -1.2351 0.0000 0.1211 2.0181
|
||
5 N :dxz -0.6324 -1.7515 4.6902 -5.1009 0.0000 -1.9196 5.2031
|
||
6 N :fxxx -0.0149 -0.0397 0.2112 -0.5375 -0.2224 -0.1753 1.3606
|
||
7 N :fxyy -0.0149 -0.0397 0.2112 -0.5375 0.6673 -0.1753 1.3606
|
||
8 N :fxzz 0.0220 0.0594 -0.0573 -0.0092 0.0000 0.5413 0.5013
|
||
|
||
Orbital 8
|
||
1 N :px 7.4786
|
||
2 N :px -15.3692
|
||
3 N :px -2.0727
|
||
4 N :dxz -1.3261
|
||
5 N :dxz 1.7682
|
||
6 N :fxxx 1.0634
|
||
7 N :fxyy 1.0634
|
||
8 N :fxzz 1.2605
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.2319 -0.5843 -0.6048 -2.5289 0.0000 0.5959 0.3614
|
||
2 N :py 1.3053 2.9758 -11.5112 18.6770 0.0000 4.4345 -22.8177
|
||
3 N :py 2.8048 2.9635 -2.3609 2.0374 0.0000 0.8331 -0.6438
|
||
4 N :dyz -0.0293 -0.1474 0.4272 -1.2351 -0.0000 0.1211 2.0181
|
||
5 N :dyz -0.6324 -1.7515 4.6902 -5.1009 -0.0000 -1.9196 5.2031
|
||
6 N :fxxy -0.0149 -0.0397 0.2112 -0.5375 0.6673 -0.1753 1.3606
|
||
7 N :fyyy -0.0149 -0.0397 0.2112 -0.5375 -0.2224 -0.1753 1.3606
|
||
8 N :fyzz 0.0220 0.0594 -0.0573 -0.0092 0.0000 0.5413 0.5013
|
||
|
||
Orbital 8
|
||
1 N :py 7.4786
|
||
2 N :py -15.3692
|
||
3 N :py -2.0727
|
||
4 N :dyz -1.3261
|
||
5 N :dyz 1.7682
|
||
6 N :fxxy 1.0634
|
||
7 N :fyyy 1.0634
|
||
8 N :fyzz 1.2605
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy 0.1093 -0.1000 1.8595
|
||
2 N :dxy 1.8736 -1.5292 0.9138
|
||
3 N :fxyz -0.2718 1.1670 -1.5080
|
||
|
||
Total CPU time used in SIRIUS : 0.20 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:16:50 2019
|
||
Host name : nazare020.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -16.0773
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5461
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -104.7939585002432921
|
||
Iter. 1: Coupled cluster CC2 energy : -104.7939473159995885
|
||
Iter. 2: Coupled cluster CC2 energy : -104.7949368435727138
|
||
Iter. 3: Coupled cluster CC2 energy : -104.7950393292996694
|
||
Iter. 4: Coupled cluster CC2 energy : -104.7950171623828055
|
||
Iter. 5: Coupled cluster CC2 energy : -104.7950173952866066
|
||
Iter. 6: Coupled cluster CC2 energy : -104.7950184188864426
|
||
Iter. 7: Coupled cluster CC2 energy : -104.7950183831154334
|
||
Iter. 8: Coupled cluster CC2 energy : -104.7950183580963852
|
||
Iter. 9: Coupled cluster CC2 energy : -104.7950183587769573
|
||
|
||
CC2 energy converged to within 0.10D-07 is -104.795018358777
|
||
Final 2-norm of the CC vector function: 2.68300964D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -104.5016480920
|
||
|
||
Total MP2 energy: -104.7939585002
|
||
|
||
Total CC2 energy: -104.7950183588
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6416062495 17.4589941661
|
||
2 0.6776371071 18.4394436762
|
||
3 0.7634409039 20.7742837585
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -104.153412109298401
|
||
@@ 1 2 -104.117381251677386
|
||
@@ 1 3 -104.031577454844026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4886 %
|
||
|
||
Double Excitation Contribution : 3.5114 %
|
||
|
||
||T1||/||T2|| : 5.2420
|
||
|
||
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 | | 0.927533 |
|
||
| 5 5 | 1 1 | 41 | | -0.241522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.070019 |
|
||
| 2 1 2 1 | 1 1 1 2 | 27 14 | 365 | -0.038253 |
|
||
| 3 1 3 1 | 1 1 1 2 | 34 14 | 575 | -0.038253 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.038009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.196457
|
||
|
||
Printed all double excitations greater than 0.037477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2107 %
|
||
|
||
Double Excitation Contribution : 2.7893 %
|
||
|
||
||T1||/||T2|| : 5.9035
|
||
|
||
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 | | 0.270242 |
|
||
| 5 5 | 1 1 | 41 | | 0.935020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.076960 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.038073 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.061625 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.045361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.197191
|
||
|
||
Printed all double excitations greater than 0.033402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7564 %
|
||
|
||
Double Excitation Contribution : 4.2436 %
|
||
|
||
||T1||/||T2|| : 4.7502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.946910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.094139 |
|
||
| 1 1 1 1 | 2 2 2 2 | 15 15 | 120 | 0.044568 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.061976 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.046199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.195710
|
||
|
||
Printed all double excitations greater than 0.041200
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5561653304 15.1340284910
|
||
2 0.6449774363 17.5507288271
|
||
3 0.7418633499 20.1871286468
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -104.238853028330752
|
||
@@ 1 2 -104.150040922432424
|
||
@@ 1 3 -104.053155008827062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2071 % / 0.3897 %
|
||
|
||
||T1||/||T2|| : 12.9058
|
||
|
||
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 | | 0.796665 |
|
||
| 5 5 | 1 1 | 41 | | 0.559175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.018070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.199402
|
||
|
||
|
||
Printed all double excitations greater than 0.015451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3190 % / 0.8155 %
|
||
|
||
||T1||/||T2|| : 9.3352
|
||
|
||
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 | | -0.571958 |
|
||
| 1 1 | 2 2 | 15 | | 0.329106 |
|
||
| 5 5 | 1 1 | 41 | | 0.737955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.022828 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.037628 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.022401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3478 % / 0.9256 %
|
||
|
||
||T1||/||T2|| : 8.8051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.919972 |
|
||
| 5 5 | 1 1 | 41 | | -0.344476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.033557 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.037049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022569
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6020675141 16.3830904470
|
||
2 0.6493826959 17.6706020370
|
||
3 1.1266361896 30.6573302211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -104.192950844657332
|
||
@@ 2 2 -104.145635662891806
|
||
@@ 2 3 -103.668382169140003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1623 %
|
||
|
||
Double Excitation Contribution : 3.8377 %
|
||
|
||
||T1||/||T2|| : 5.0057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.970965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.093465 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.053819 |
|
||
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.043244 |
|
||
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.044707 |
|
||
| 6 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.039337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196125
|
||
|
||
Printed all double excitations greater than 0.039180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2831 %
|
||
|
||
Double Excitation Contribution : 2.7169 %
|
||
|
||
||T1||/||T2|| : 5.9839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.976116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.049972 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.044881 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053620 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.033596 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.036602 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.035883 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.044765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197264
|
||
|
||
Printed all double excitations greater than 0.032966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5097 %
|
||
|
||
Double Excitation Contribution : 3.4903 %
|
||
|
||
||T1||/||T2|| : 5.2584
|
||
|
||
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 | | 0.893508 |
|
||
| 6 5 | 2 1 | 32 | | 0.388879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.057276 |
|
||
| 2 1 1 1 | 4 8 2 2 | 11 21 | 771 | 0.040847 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.053384 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.043368 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.049860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196479
|
||
|
||
Printed all double excitations greater than 0.037365
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5594806915 15.2242440544
|
||
2 0.6080344951 16.5454602595
|
||
3 1.0673736304 29.0447139518
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -104.235537667279061
|
||
@@ 2 2 -104.186983863663173
|
||
@@ 2 3 -103.727644728400421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1648 % / 0.5126 %
|
||
|
||
||T1||/||T2|| : 12.1094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.631405 |
|
||
| 6 5 | 1 1 | 31 | | 0.750285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.019567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2894 % / 0.7752 %
|
||
|
||
||T1||/||T2|| : 9.6405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.754316 |
|
||
| 6 5 | 1 1 | 31 | | -0.621139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024553 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.021702 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.024830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2129 % / 0.5834 %
|
||
|
||
||T1||/||T2|| : 11.1614
|
||
|
||
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 | | -0.293411 |
|
||
| 6 5 | 1 1 | 31 | | 0.209935 |
|
||
| 6 5 | 2 1 | 32 | | 0.916089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.028577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199202
|
||
|
||
|
||
Printed all double excitations greater than 0.017847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6020675141 16.3830904479
|
||
2 0.6493826960 17.6706020389
|
||
3 1.1266361893 30.6573302131
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -104.192950844627632
|
||
@@ 3 2 -104.145635662822556
|
||
@@ 3 3 -103.668382169431041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1623 %
|
||
|
||
Double Excitation Contribution : 3.8377 %
|
||
|
||
||T1||/||T2|| : 5.0057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.970965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.093465 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.053819 |
|
||
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.043244 |
|
||
| 1 1 3 1 | 8 11 1 1 | 25 11 | 405 | -0.039337 |
|
||
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.044707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196125
|
||
|
||
Printed all double excitations greater than 0.039180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2831 %
|
||
|
||
Double Excitation Contribution : 2.7169 %
|
||
|
||
||T1||/||T2|| : 5.9839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.976116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.049972 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.044881 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053620 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.035883 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.033596 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.036602 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.044765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197264
|
||
|
||
Printed all double excitations greater than 0.032966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5097 %
|
||
|
||
Double Excitation Contribution : 3.4903 %
|
||
|
||
||T1||/||T2|| : 5.2584
|
||
|
||
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 | | 0.893508 |
|
||
| 7 5 | 2 1 | 32 | | 0.388879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.053384 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.049860 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.057276 |
|
||
| 1 1 3 1 | 4 12 1 2 | 21 25 | 933 | 0.040847 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.043368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196479
|
||
|
||
Printed all double excitations greater than 0.037365
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5594806916 15.2242440564
|
||
2 0.6080344952 16.5454602610
|
||
3 1.0673736305 29.0447139548
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -104.235537667207268
|
||
@@ 3 2 -104.186983863604510
|
||
@@ 3 3 -103.727644728288212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1648 % / 0.5126 %
|
||
|
||
||T1||/||T2|| : 12.1094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.631405 |
|
||
| 7 5 | 1 1 | 31 | | 0.750285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.019567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2894 % / 0.7752 %
|
||
|
||
||T1||/||T2|| : 9.6405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.754316 |
|
||
| 7 5 | 1 1 | 31 | | -0.621139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024553 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.021702 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.024830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2129 % / 0.5834 %
|
||
|
||
||T1||/||T2|| : 11.1614
|
||
|
||
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 | | -0.293411 |
|
||
| 7 5 | 1 1 | 31 | | 0.209935 |
|
||
| 7 5 | 2 1 | 32 | | 0.916089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.028577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199202
|
||
|
||
|
||
Printed all double excitations greater than 0.017847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1113813391 30.2422246232
|
||
2 1.1160100608 30.3681785458
|
||
3 1.1599155621 31.5629080123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.683637019633622
|
||
@@ 4 2 -103.679008298007474
|
||
@@ 4 3 -103.635102796643622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4766 %
|
||
|
||
Double Excitation Contribution : 3.5234 %
|
||
|
||
||T1||/||T2|| : 5.2327
|
||
|
||
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 | | 0.692600 |
|
||
| 3 2 | 1 1 | 7 | | 0.692600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043150 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.039470 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.047613 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.039306 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.047613 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.039306 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.039470 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.196445
|
||
|
||
Printed all double excitations greater than 0.037542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5665 %
|
||
|
||
Double Excitation Contribution : 3.4335 %
|
||
|
||
||T1||/||T2|| : 5.3032
|
||
|
||
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 | | -0.693223 |
|
||
| 3 2 | 1 1 | 7 | | 0.693223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037441 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037441 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.047705 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.039438 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.047705 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.039438 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.037441 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.037441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.196536
|
||
|
||
Printed all double excitations greater than 0.037060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0793 %
|
||
|
||
Double Excitation Contribution : 2.9207 %
|
||
|
||
||T1||/||T2|| : 5.7653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.979072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.055246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.197058
|
||
|
||
Printed all double excitations greater than 0.034180
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0986850424 29.8967408153
|
||
2 1.1171421412 30.3989840221
|
||
3 1.1550963630 31.4317709330
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.696333316347562
|
||
@@ 4 2 -103.677876217548672
|
||
@@ 4 3 -103.639921995781975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3745 % / 0.7821 %
|
||
|
||
||T1||/||T2|| : 9.2442
|
||
|
||
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 | | 0.691503 |
|
||
| 3 2 | 1 1 | 7 | | 0.691503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023265 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198840
|
||
|
||
|
||
Printed all double excitations greater than 0.021510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3940 % / 0.8745 %
|
||
|
||
||T1||/||T2|| : 8.8223
|
||
|
||
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 | | -0.700983 |
|
||
| 3 2 | 1 1 | 7 | | 0.700983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.024142 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.024142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2058 % / 0.6442 %
|
||
|
||
||T1||/||T2|| : 10.8005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.977951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.024928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018439
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6287607925 17.1094515002
|
||
2 0.6521900025 17.7469927348
|
||
3 0.7604240055 20.6921897755
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -104.166257566301368
|
||
@@ 5 2 -104.142828356316954
|
||
@@ 5 3 -104.034594353298885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8503 %
|
||
|
||
Double Excitation Contribution : 3.1497 %
|
||
|
||
||T1||/||T2|| : 5.5451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.833046 |
|
||
| 5 1 | 1 2 | 15 | | 0.503971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.061958 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.051453 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.052017 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.072788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.196825
|
||
|
||
Printed all double excitations greater than 0.035495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8824 %
|
||
|
||
Double Excitation Contribution : 4.1176 %
|
||
|
||
||T1||/||T2|| : 4.8255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.509722 |
|
||
| 1 5 | 2 1 | 46 | | 0.253833 |
|
||
| 5 1 | 1 2 | 15 | | 0.791809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.056767 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.056448 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.080317 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.050796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195839
|
||
|
||
Printed all double excitations greater than 0.040584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9547 %
|
||
|
||
Double Excitation Contribution : 3.0453 %
|
||
|
||
||T1||/||T2|| : 5.6425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.947675 |
|
||
| 5 1 | 1 2 | 15 | | -0.243996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.036505 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.036505 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.081158 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.044437 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.055278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196931
|
||
|
||
Printed all double excitations greater than 0.034901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5588571331 15.2072761670
|
||
2 0.6484951701 17.6464512322
|
||
3 0.7450412209 20.2736029154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -104.236161225685720
|
||
@@ 5 2 -104.146523188667018
|
||
@@ 5 3 -104.049977137830254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1307 % / 0.3624 %
|
||
|
||
||T1||/||T2|| : 14.2046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.795911 |
|
||
| 5 1 | 1 2 | 15 | | 0.560724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.003191 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.006122 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.004497 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.004384 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003341 |
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004217 |
|
||
| 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.005799 |
|
||
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.005299 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.006042 |
|
||
| 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.005191 |
|
||
| 5 1 1 1 | 7 1 2 2 | 21 14 | (-) 762 | -0.003228 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 15 | (+) 800 | 0.004454 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 800 | -0.003548 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (+) 801 | 0.003411 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.008066 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 15 | (-) 802 | -0.003302 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006119 |
|
||
| 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | -0.003247 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.006128 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003009 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005166 |
|
||
| 6 1 2 1 | 1 1 1 1 | 29 1 | (-) 29 | -0.003351 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004217 |
|
||
| 6 1 2 1 | 8 1 1 1 | 36 1 | (-) 36 | -0.003351 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.012672 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.009516 |
|
||
| 6 1 2 1 | 4 1 1 2 | 32 14 | (-) 773 | -0.005147 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.010108 |
|
||
| 7 1 3 1 | 5 1 1 1 | 41 1 | (-) 41 | 0.003490 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011145 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003442 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.006596 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004045 |
|
||
| 7 1 3 1 | 5 6 1 2 | 41 19 | (-) 1067 | 0.002855 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011145 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.003442 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.006596 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.011099 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.005537 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.010753 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.004291 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (+) 1567 | -0.003333 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006210 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004480 |
|
||
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003318 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.003937 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.003817 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.006442 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006676 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.009634 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004132 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004385 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.003937 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.003817 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.006442 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (+) 1999 | -0.003333 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006210 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006676 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.009634 |
|
||
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003318 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004132 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004385 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004480 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.007682 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.003684 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.007682 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.003684 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.006553 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.011278 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.007568 |
|
||
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.003373 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.002946 |
|
||
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.002937 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005270 |
|
||
| 7 5 3 5 | 5 2 1 1 | 41 42 | (-) 2378 | 0.003271 |
|
||
| 7 5 3 5 | 7 2 1 1 | 43 42 | (-) 2380 | 0.003128 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004430 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.006560 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005901 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005774 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004035 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (+) 2660 | 0.003109 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | 0.003221 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.006052 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.005913 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006263 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.004508 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.002835 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003004 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003747 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004189 |
|
||
| 6 1 1 2 | 1 2 2 1 | 9 16 | (+) 3687 | -0.003094 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010891 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.003886 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.005633 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003463 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.003988 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.006041 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.005115 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.004886 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.007204 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.002839 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.003520 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.003510 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.003988 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.002835 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003747 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003004 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004189 |
|
||
| 7 1 1 3 | 3 2 1 1 | 3 19 | (+) 5321 | -0.003094 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010891 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003886 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.005633 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003463 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.006041 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.005115 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.004886 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.003988 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.007204 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | 0.002839 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.003520 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.003510 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.003988 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.003510 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.003510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.002809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3184 % / 0.8884 %
|
||
|
||
||T1||/||T2|| : 9.0479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.586548 |
|
||
| 1 5 | 2 1 | 46 | | 0.318856 |
|
||
| 5 1 | 1 2 | 15 | | 0.731053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.037314 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2423 % / 0.7249 %
|
||
|
||
||T1||/||T2|| : 10.1192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.929228 |
|
||
| 5 1 | 1 2 | 15 | | -0.331081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.031738 |
|
||
| 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.019822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199031
|
||
|
||
|
||
Printed all double excitations greater than 0.019669
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5884474387 16.0124693424
|
||
2 0.6238995612 16.9771706689
|
||
3 1.0939374419 29.7675520321
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -104.206570920055483
|
||
@@ 6 2 -104.171118797554513
|
||
@@ 6 3 -103.701080916918485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9075 %
|
||
|
||
Double Excitation Contribution : 3.0925 %
|
||
|
||
||T1||/||T2|| : 5.5979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.775110 |
|
||
| 6 1 | 1 2 | 9 | | 0.597944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.045059 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.045392 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.048799 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.035444 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.049216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.196883
|
||
|
||
Printed all double excitations greater than 0.035171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7859 %
|
||
|
||
Double Excitation Contribution : 3.2141 %
|
||
|
||
||T1||/||T2|| : 5.4875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.609018 |
|
||
| 6 1 | 1 2 | 9 | | 0.752114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.061561 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | 2625 | -0.037107 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.038399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.196760
|
||
|
||
Printed all double excitations greater than 0.035856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6535 %
|
||
|
||
Double Excitation Contribution : 3.3465 %
|
||
|
||
||T1||/||T2|| : 5.3742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 2 2 | 10 | | 0.946172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.066816 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.196625
|
||
|
||
Printed all double excitations greater than 0.036587
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5632278153 15.3262084787
|
||
2 0.6138974107 16.7049983076
|
||
3 1.0615502856 28.8862526799
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -104.231790543518414
|
||
@@ 6 2 -104.181120948094872
|
||
@@ 6 3 -103.733468073167472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1945 % / 0.5780 %
|
||
|
||
||T1||/||T2|| : 11.3340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.596408 |
|
||
| 6 1 | 1 2 | 9 | | 0.774668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025541 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.017843 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.018755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.199226
|
||
|
||
|
||
Printed all double excitations greater than 0.017578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2394 % / 0.7033 %
|
||
|
||
||T1||/||T2|| : 10.2510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.792443 |
|
||
| 6 1 | 1 2 | 9 | | -0.574781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | 0.019513 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.025416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199055
|
||
|
||
|
||
Printed all double excitations greater than 0.019418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2787 % / 0.8158 %
|
||
|
||
||T1||/||T2|| : 9.5060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.224367 |
|
||
| 6 1 | 2 2 | 10 | | 0.954116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.023294 |
|
||
| 5 1 2 1 | 4 13 1 1 | 20 13 | (-) 2666 | -0.024087 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.026712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198902
|
||
|
||
|
||
Printed all double excitations greater than 0.020924
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5884474388 16.0124693451
|
||
2 0.6238995612 16.9771706681
|
||
3 1.0939374421 29.7675520375
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -104.206570919955567
|
||
@@ 7 2 -104.171118797581727
|
||
@@ 7 3 -103.701080916717672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9075 %
|
||
|
||
Double Excitation Contribution : 3.0925 %
|
||
|
||
||T1||/||T2|| : 5.5979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.775110 |
|
||
| 7 1 | 1 2 | 9 | | 0.597944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.045059 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.045392 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.048799 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.035444 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.049216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.196883
|
||
|
||
Printed all double excitations greater than 0.035171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7859 %
|
||
|
||
Double Excitation Contribution : 3.2141 %
|
||
|
||
||T1||/||T2|| : 5.4875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.609018 |
|
||
| 7 1 | 1 2 | 9 | | 0.752114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.061561 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | 3552 | -0.037107 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.038399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.196760
|
||
|
||
Printed all double excitations greater than 0.035856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6535 %
|
||
|
||
Double Excitation Contribution : 3.3465 %
|
||
|
||
||T1||/||T2|| : 5.3742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 2 2 | 10 | | 0.946172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.066816 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.196625
|
||
|
||
Printed all double excitations greater than 0.036587
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5632278154 15.3262084814
|
||
2 0.6138974107 16.7049983091
|
||
3 1.0615502858 28.8862526858
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -104.231790543421951
|
||
@@ 7 2 -104.181120948038767
|
||
@@ 7 3 -103.733468072951084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1945 % / 0.5780 %
|
||
|
||
||T1||/||T2|| : 11.3340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.596408 |
|
||
| 7 1 | 1 2 | 9 | | 0.774668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025541 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.017843 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.018755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.199226
|
||
|
||
|
||
Printed all double excitations greater than 0.017578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2394 % / 0.7033 %
|
||
|
||
||T1||/||T2|| : 10.2510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.792443 |
|
||
| 7 1 | 1 2 | 9 | | -0.574781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | 0.019513 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.025416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199055
|
||
|
||
|
||
Printed all double excitations greater than 0.019418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2787 % / 0.8158 %
|
||
|
||
||T1||/||T2|| : 9.5060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.224367 |
|
||
| 7 1 | 2 2 | 10 | | 0.954116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.023294 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.026712 |
|
||
| 5 1 3 1 | 1 13 1 1 | 20 13 | (-) 3586 | -0.024087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.198902
|
||
|
||
|
||
Printed all double excitations greater than 0.020924
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1207389249 30.4968574842
|
||
2 1.1221205341 30.5344529822
|
||
3 1.1774981011 32.0413532363
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.674279433887719
|
||
@@ 8 2 -103.672897824718433
|
||
@@ 8 3 -103.617520257648536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5102 %
|
||
|
||
Double Excitation Contribution : 3.4898 %
|
||
|
||
||T1||/||T2|| : 5.2588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.678965 |
|
||
| 7 2 | 1 1 | 7 | | 0.678965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.038556 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.043013 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.038031 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.043013 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.038556 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.038031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.196479
|
||
|
||
Printed all double excitations greater than 0.037362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7242 %
|
||
|
||
Double Excitation Contribution : 3.2758 %
|
||
|
||
||T1||/||T2|| : 5.4338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.678444 |
|
||
| 7 2 | 1 1 | 7 | | 0.678445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.038409 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.042753 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.037749 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.042753 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.038409 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.037749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.196697
|
||
|
||
Printed all double excitations greater than 0.036198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8463 %
|
||
|
||
Double Excitation Contribution : 2.1537 %
|
||
|
||
||T1||/||T2|| : 6.7403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.986392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.032677 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.032677 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.037081 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.032670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.197835
|
||
|
||
Printed all double excitations greater than 0.029351
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0976352444 29.8681743568
|
||
2 1.1228964592 30.5555669780
|
||
3 1.1634670663 31.6595493577
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.697383114411778
|
||
@@ 8 2 -103.672121899625182
|
||
@@ 8 3 -103.631551292442609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3204 % / 0.6792 %
|
||
|
||
||T1||/||T2|| : 9.9522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.332341 |
|
||
| 6 3 | 1 1 | 15 | | 0.637293 |
|
||
| 7 2 | 1 1 | 7 | | 0.637292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.004846 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.005606 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011712 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.008183 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.004846 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.005606 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.005024 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.005324 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004947 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008039 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005745 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006854 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005722 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004780 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006135 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004780 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009213 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.014155 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006157 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.004302 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.006945 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.005066 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.005324 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004947 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006854 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005722 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008039 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005745 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006135 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009213 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.014155 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006157 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.006945 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | -0.005066 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.004302 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005736 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.006159 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004854 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.006426 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.006459 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017046 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007374 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007959 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016920 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.019307 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.012765 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015215 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015043 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006303 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.008013 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007903 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009218 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.009141 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009639 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (+) 4694 | -0.004289 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004979 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017187 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.010252 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007393 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006515 |
|
||
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.004195 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006515 |
|
||
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.004195 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005736 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.006159 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004854 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.006426 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.006459 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011712 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015043 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006303 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.008183 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.008013 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016920 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.019307 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.012765 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015215 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017046 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007374 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007959 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017187 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007903 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009218 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.009141 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009639 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (+) 5126 | -0.004289 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004979 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.010252 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007393 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.005116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.198998
|
||
|
||
|
||
Printed all double excitations greater than 0.003999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4009 % / 0.8585 %
|
||
|
||
||T1||/||T2|| : 8.8545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.685468 |
|
||
| 7 2 | 1 1 | 7 | | 0.685468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | 0.005234 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | -0.005234 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.012993 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.009429 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005916 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | 0.005453 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | 0.007615 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | -0.006251 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.011474 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | -0.005085 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006413 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007615 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.006251 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.007415 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.005252 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | -0.012566 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.011633 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | 0.007415 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.010593 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.015407 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006690 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007339 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.005590 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.005916 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005453 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.011474 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005085 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.006413 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007615 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006251 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.007615 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006251 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.011633 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.010593 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | 0.005252 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.015407 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.006690 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007339 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | 0.005590 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.006353 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.006774 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005234 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.007081 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.007090 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018791 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.008062 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.008723 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.018796 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.021607 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014083 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.016853 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.017259 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.007492 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.008803 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.008599 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.010063 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.010047 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010623 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (+) 4694 | -0.004643 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.005418 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.019078 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.011536 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007842 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007333 |
|
||
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.004674 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.007333 |
|
||
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | 0.004674 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.006353 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | -0.006774 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005234 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.007081 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.007090 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.012993 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.017259 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | -0.007492 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | 0.009429 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | -0.008803 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.018796 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.021607 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.014083 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.016853 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.018791 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | -0.008062 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | -0.008723 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.019078 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.008599 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.010063 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.010047 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.010623 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (+) 5126 | 0.004643 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.005418 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.011536 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198737
|
||
|
||
|
||
Printed all double excitations greater than 0.004489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1535 % / 0.4990 %
|
||
|
||
||T1||/||T2|| : 12.3392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.938004 |
|
||
| 6 3 | 1 1 | 15 | | -0.231275 |
|
||
| 7 2 | 1 1 | 7 | | -0.231275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.004413 |
|
||
| 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.009666 |
|
||
| 5 3 1 2 | 7 1 1 1 | 7 7 | (-) 349 | 0.009769 |
|
||
| 5 3 1 2 | 5 2 2 1 | 19 8 | (-) 418 | 0.006336 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | 0.004172 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | 0.005344 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (+) 648 | 0.007238 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.010440 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 13 | (+) 688 | 0.005054 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 13 | (-) 688 | 0.005853 |
|
||
| 5 3 1 2 | 7 7 1 1 | 7 13 | (-) 691 | -0.003773 |
|
||
| 5 3 1 2 | 10 7 1 1 | 10 13 | (+) 694 | -0.006108 |
|
||
| 5 3 1 2 | 10 7 1 1 | 10 13 | (-) 694 | -0.006725 |
|
||
| 6 3 2 2 | 5 7 1 1 | 33 13 | (-) 717 | -0.003367 |
|
||
| 7 3 3 2 | 3 2 1 1 | 39 8 | (+) 438 | 0.004261 |
|
||
| 7 3 3 2 | 6 2 1 1 | 42 8 | (-) 441 | 0.006552 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.003799 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004571 |
|
||
| 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.003966 |
|
||
| 7 3 3 2 | 5 6 1 1 | 41 12 | (-) 668 | -0.007047 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.011095 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.015179 |
|
||
| 1 3 5 2 | 6 1 1 1 | 50 7 | (+) 392 | -0.004406 |
|
||
| 1 3 5 2 | 9 1 1 1 | 53 7 | (-) 395 | -0.006096 |
|
||
| 5 2 1 3 | 3 3 2 1 | 17 16 | (+) 872 | 0.005054 |
|
||
| 5 2 1 3 | 3 3 2 1 | 17 16 | (-) 872 | 0.005853 |
|
||
| 5 2 1 3 | 6 3 2 1 | 20 16 | (-) 875 | -0.003773 |
|
||
| 5 2 1 3 | 9 3 2 1 | 23 16 | (+) 878 | -0.006108 |
|
||
| 5 2 1 3 | 9 3 2 1 | 23 16 | (-) 878 | -0.006725 |
|
||
| 5 2 1 3 | 13 6 1 1 | 13 19 | (-) 1039 | -0.003780 |
|
||
| 5 2 1 3 | 2 7 1 1 | 2 20 | (-) 1085 | -0.008045 |
|
||
| 5 2 1 3 | 5 7 2 1 | 19 20 | (-) 1102 | 0.003315 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004172 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.005344 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (+) 832 | 0.007238 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.010440 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.004531 |
|
||
| 7 2 3 3 | 8 5 1 1 | 44 18 | (-) 1013 | 0.004040 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | -0.003799 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | -0.004571 |
|
||
| 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.003966 |
|
||
| 1 2 5 3 | 10 2 1 1 | 54 15 | (-) 852 | -0.007047 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.011095 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.015179 |
|
||
| 1 2 5 3 | 2 3 1 1 | 46 16 | (-) 901 | -0.003367 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.014999 |
|
||
| 1 2 5 3 | 4 7 1 1 | 48 20 | (-) 1131 | 0.004662 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | 0.005466 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.004147 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.004688 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.004544 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | 0.004746 |
|
||
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | -0.005136 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004778 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | -0.003909 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.005987 |
|
||
| 6 7 1 5 | 1 5 1 1 | 1 35 | (-) 2672 | 0.004128 |
|
||
| 6 7 1 5 | 2 5 1 1 | 2 35 | (-) 2673 | -0.003578 |
|
||
| 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.005730 |
|
||
| 5 7 2 5 | 13 2 1 1 | 29 32 | (-) 2580 | 0.004727 |
|
||
| 5 7 2 5 | 11 3 1 1 | 27 33 | (-) 2618 | 0.004038 |
|
||
| 5 7 2 5 | 9 4 1 1 | 25 34 | (-) 2656 | 0.004799 |
|
||
| 5 7 2 5 | 7 5 1 1 | 23 35 | (-) 2694 | 0.004564 |
|
||
| 5 7 2 5 | 12 5 1 1 | 28 35 | (+) 2699 | -0.003662 |
|
||
| 5 7 2 5 | 12 5 1 1 | 28 35 | (-) 2699 | 0.004564 |
|
||
| 2 7 5 5 | 6 5 1 1 | 39 35 | (-) 2710 | 0.003417 |
|
||
| 2 7 5 5 | 7 5 1 1 | 40 35 | (-) 2711 | -0.003876 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | 0.004746 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.004688 |
|
||
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | -0.005136 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.004544 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.005466 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.004147 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004778 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | -0.003909 |
|
||
| 7 6 1 5 | 2 3 1 1 | 2 33 | (-) 4113 | 0.004727 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.005987 |
|
||
| 7 6 1 5 | 1 5 1 1 | 1 35 | (-) 4192 | 0.004128 |
|
||
| 7 6 1 5 | 2 5 1 1 | 2 35 | (-) 4193 | -0.003578 |
|
||
| 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.005730 |
|
||
| 5 6 3 5 | 6 5 1 1 | 25 35 | (+) 4216 | 0.003662 |
|
||
| 5 6 3 5 | 6 5 1 1 | 25 35 | (-) 4216 | -0.004564 |
|
||
| 3 6 5 5 | 7 3 1 1 | 40 33 | (-) 4151 | 0.004038 |
|
||
| 3 6 5 5 | 5 4 1 1 | 38 34 | (-) 4189 | 0.004799 |
|
||
| 3 6 5 5 | 3 5 1 1 | 36 35 | (-) 4227 | 0.004564 |
|
||
| 3 6 5 5 | 6 5 1 1 | 39 35 | (-) 4230 | 0.003417 |
|
||
| 3 6 5 5 | 7 5 1 1 | 40 35 | (-) 4231 | -0.003876 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.006588 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.006653 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.007770 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004890 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005935 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005861 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.003450 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.003489 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.003728 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.006392 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004402 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.004531 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005861 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.006653 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.007770 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004890 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005935 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.006588 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.006392 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.003450 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.003489 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.003728 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004402 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.015256 |
|
||
| 8 5 1 5 | 3 9 1 1 | 3 49 | (+) 5554 | 0.004703 |
|
||
| 8 5 1 5 | 2 9 2 1 | 5 49 | (+) 5556 | 0.005131 |
|
||
| 8 5 1 5 | 2 9 2 1 | 5 49 | (-) 5556 | 0.006293 |
|
||
| 8 5 1 5 | 3 9 2 1 | 6 49 | (-) 5557 | 0.004276 |
|
||
| 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.008462 |
|
||
| 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.009141 |
|
||
| 8 5 1 5 | 1 12 1 1 | 1 52 | (+) 5627 | -0.003347 |
|
||
| 8 5 1 5 | 1 12 1 1 | 1 52 | (-) 5627 | 0.003483 |
|
||
| 8 5 1 5 | 3 12 1 1 | 3 52 | (+) 5629 | -0.003489 |
|
||
| 7 5 2 5 | 1 9 1 1 | 7 49 | (+) 5558 | -0.003458 |
|
||
| 7 5 2 5 | 1 10 1 1 | 7 50 | (-) 5583 | 0.004808 |
|
||
| 7 5 2 5 | 2 10 1 1 | 8 50 | (-) 5584 | -0.005209 |
|
||
| 7 5 2 5 | 3 10 1 1 | 9 50 | (-) 5585 | -0.003685 |
|
||
| 6 5 3 5 | 3 8 1 1 | 17 48 | (-) 5543 | 0.005384 |
|
||
| 6 5 3 5 | 5 8 1 1 | 19 48 | (-) 5545 | -0.003670 |
|
||
| 6 5 3 5 | 1 9 1 1 | 15 49 | (-) 5566 | 0.004464 |
|
||
| 6 5 3 5 | 3 9 1 1 | 17 49 | (-) 5568 | 0.006150 |
|
||
| 6 5 3 5 | 4 9 1 1 | 18 49 | (+) 5569 | 0.003662 |
|
||
| 6 5 3 5 | 8 9 1 1 | 22 49 | (-) 5573 | 0.004464 |
|
||
| 6 5 3 5 | 5 11 1 1 | 19 51 | (+) 5620 | -0.003347 |
|
||
| 6 5 3 5 | 5 11 1 1 | 19 51 | (-) 5620 | 0.003483 |
|
||
| 6 5 3 5 | 7 11 1 1 | 21 51 | (+) 5622 | -0.003489 |
|
||
| 4 5 5 5 | 2 9 1 1 | 24 49 | (-) 5575 | 0.006150 |
|
||
| 4 5 5 5 | 3 9 1 1 | 25 49 | (+) 5576 | 0.003662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199346
|
||
|
||
|
||
Printed all double excitations greater than 0.003231
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -104.7950183587769573
|
||
Iter. 1: Coupled cluster CCSD energy : -104.8035726475600029
|
||
Iter. 2: Coupled cluster CCSD energy : -104.8068576039025714
|
||
Iter. 3: Coupled cluster CCSD energy : -104.8068642490482176
|
||
Iter. 4: Coupled cluster CCSD energy : -104.8068532552761809
|
||
Iter. 5: Coupled cluster CCSD energy : -104.8068568894200183
|
||
Iter. 6: Coupled cluster CCSD energy : -104.8068568438304169
|
||
Iter. 7: Coupled cluster CCSD energy : -104.8068568922014805
|
||
Iter. 8: Coupled cluster CCSD energy : -104.8068569354100674
|
||
Iter. 9: Coupled cluster CCSD energy : -104.8068569304264628
|
||
|
||
CCSD energy converged to within 0.10D-07 is -104.806856930426
|
||
Final 2-norm of the CC vector function: 4.08165629D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -104.5016480920
|
||
|
||
Total RSTAR energy: -104.7950183588
|
||
|
||
Total CCSD energy: -104.8068569304
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6427584581 17.4903473576
|
||
2 0.6761416596 18.3987504799
|
||
3 0.7653676229 20.8267124491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -104.164098472324909
|
||
@@ 1 2 -104.130715270818641
|
||
@@ 1 3 -104.041489307507732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0143 %
|
||
|
||
Double Excitation Contribution : 3.9857 %
|
||
|
||
||T1||/||T2|| : 4.9081
|
||
|
||
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 | | 0.929789 |
|
||
| 5 5 | 1 1 | 41 | | -0.219871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.076445 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.041022 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.043007 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.041427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.195974
|
||
|
||
Printed all double excitations greater than 0.039929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2939 %
|
||
|
||
Double Excitation Contribution : 3.7061 %
|
||
|
||
||T1||/||T2|| : 5.0973
|
||
|
||
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 | | 0.246164 |
|
||
| 5 5 | 1 1 | 41 | | 0.934054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.090256 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.042450 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.070317 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.056842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.196259
|
||
|
||
Printed all double excitations greater than 0.038502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2126 %
|
||
|
||
Double Excitation Contribution : 4.7874 %
|
||
|
||
||T1||/||T2|| : 4.4596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.940807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.104975 |
|
||
| 1 1 1 1 | 2 2 2 2 | 15 15 | 120 | 0.047923 |
|
||
| 1 1 1 1 | 5 2 2 2 | 18 15 | 168 | -0.044102 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.063990 |
|
||
| 5 1 5 1 | 2 2 1 2 | 42 15 | 876 | 0.046003 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.052026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.195154
|
||
|
||
Printed all double excitations greater than 0.043760
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5556972682 15.1212918690
|
||
2 0.6459179077 17.5763203550
|
||
3 0.7432284802 20.2242757309
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -104.251159662240582
|
||
@@ 1 2 -104.160939022708590
|
||
@@ 1 3 -104.063628450210473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 0.4551 %
|
||
|
||
||T1||/||T2|| : 12.0716
|
||
|
||
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 | | 0.794263 |
|
||
| 5 5 | 1 1 | 41 | | 0.560657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.023486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.016511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2884 % / 0.9768 %
|
||
|
||
||T1||/||T2|| : 8.8343
|
||
|
||
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 | | -0.574970 |
|
||
| 1 1 | 2 2 | 15 | | 0.343200 |
|
||
| 5 5 | 1 1 | 41 | | 0.728327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.027023 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.043058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198731
|
||
|
||
|
||
Printed all double excitations greater than 0.022495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6430 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2991 % / 1.0579 %
|
||
|
||
||T1||/||T2|| : 8.5260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.913627 |
|
||
| 5 5 | 1 1 | 41 | | -0.357650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.034905 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.043357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023298
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6007232527 16.3465112321
|
||
2 0.6483594834 17.6427590087
|
||
3 1.1235529568 30.5734311887
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -104.206133677760931
|
||
@@ 2 2 -104.158497447036282
|
||
@@ 2 3 -103.683303973589815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4742 %
|
||
|
||
Double Excitation Contribution : 4.5258 %
|
||
|
||
||T1||/||T2|| : 4.5930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.964385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.102473 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.062217 |
|
||
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.048869 |
|
||
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.042650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195422
|
||
|
||
Printed all double excitations greater than 0.042548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4594 %
|
||
|
||
Double Excitation Contribution : 3.5406 %
|
||
|
||
||T1||/||T2|| : 5.2196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.968816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.059600 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.053089 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.062806 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.037677 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.040282 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.038200 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.052046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196428
|
||
|
||
Printed all double excitations greater than 0.037633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9590 %
|
||
|
||
Double Excitation Contribution : 5.0410 %
|
||
|
||
||T1||/||T2|| : 4.3402
|
||
|
||
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 | | 0.839433 |
|
||
| 6 5 | 2 1 | 32 | | 0.479225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.057371 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.046473 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.052831 |
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.076433 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052184 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.047813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.194894
|
||
|
||
Printed all double excitations greater than 0.044904
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5575764630 15.1724273623
|
||
2 0.6077253397 16.5370477123
|
||
3 1.0633876232 28.9362491789
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -104.249280467381979
|
||
@@ 2 2 -104.199131590743008
|
||
@@ 2 3 -103.743469307228935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1578 % / 0.6881 %
|
||
|
||
||T1||/||T2|| : 10.8270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.647788 |
|
||
| 6 5 | 1 1 | 31 | | 0.735511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024045 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.018924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199152
|
||
|
||
|
||
Printed all double excitations greater than 0.018394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2658 % / 0.9282 %
|
||
|
||
||T1||/||T2|| : 9.0967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.741120 |
|
||
| 6 5 | 1 1 | 31 | | -0.634710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.027079 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.025568 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.030702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198802
|
||
|
||
|
||
Printed all double excitations greater than 0.021854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2609 % / 0.9990 %
|
||
|
||
||T1||/||T2|| : 8.8525
|
||
|
||
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 | | -0.264809 |
|
||
| 6 5 | 1 1 | 31 | | 0.212412 |
|
||
| 6 5 | 2 1 | 32 | | 0.921620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.026482 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.049509 |
|
||
| 2 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.033150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198736
|
||
|
||
|
||
Printed all double excitations greater than 0.022450
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6007232528 16.3465112346
|
||
2 0.6483594835 17.6427590106
|
||
3 1.1235529569 30.5734311908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -104.206133677668987
|
||
@@ 3 2 -104.158497446966336
|
||
@@ 3 3 -103.683303973515166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4742 %
|
||
|
||
Double Excitation Contribution : 4.5258 %
|
||
|
||
||T1||/||T2|| : 4.5930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.964385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.102473 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.062217 |
|
||
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.048869 |
|
||
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.042650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195422
|
||
|
||
Printed all double excitations greater than 0.042548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4594 %
|
||
|
||
Double Excitation Contribution : 3.5406 %
|
||
|
||
||T1||/||T2|| : 5.2196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.968816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.059600 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.053089 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.062806 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.038200 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.037677 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.040282 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.052046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196428
|
||
|
||
Printed all double excitations greater than 0.037633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9590 %
|
||
|
||
Double Excitation Contribution : 5.0410 %
|
||
|
||
||T1||/||T2|| : 4.3402
|
||
|
||
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 | | 0.839433 |
|
||
| 7 5 | 2 1 | 32 | | 0.479225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.046473 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.052831 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.057371 |
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.076433 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052184 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.047813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.194894
|
||
|
||
Printed all double excitations greater than 0.044904
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5575764631 15.1724273632
|
||
2 0.6077253398 16.5370477147
|
||
3 1.0633876232 28.9362491803
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -104.249280467351682
|
||
@@ 3 2 -104.199131590652286
|
||
@@ 3 3 -103.743469307180391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1578 % / 0.6881 %
|
||
|
||
||T1||/||T2|| : 10.8270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.647788 |
|
||
| 7 5 | 1 1 | 31 | | 0.735511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.024045 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.018924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199152
|
||
|
||
|
||
Printed all double excitations greater than 0.018394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2658 % / 0.9282 %
|
||
|
||
||T1||/||T2|| : 9.0967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.741120 |
|
||
| 7 5 | 1 1 | 31 | | -0.634710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.027079 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.025568 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.030702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198802
|
||
|
||
|
||
Printed all double excitations greater than 0.021854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2609 % / 0.9990 %
|
||
|
||
||T1||/||T2|| : 8.8525
|
||
|
||
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 | | -0.264809 |
|
||
| 7 5 | 1 1 | 31 | | 0.212412 |
|
||
| 7 5 | 2 1 | 32 | | 0.921620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.026482 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.049509 |
|
||
| 3 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.033150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198736
|
||
|
||
|
||
Printed all double excitations greater than 0.022450
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1092979172 30.1855318283
|
||
2 1.1128775640 30.2829389718
|
||
3 1.1498942068 31.2902130607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.697559013223497
|
||
@@ 4 2 -103.693979366458947
|
||
@@ 4 3 -103.656962723675747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7415 %
|
||
|
||
Double Excitation Contribution : 4.2585 %
|
||
|
||
||T1||/||T2|| : 4.7416
|
||
|
||
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 | | 0.689920 |
|
||
| 3 2 | 1 1 | 7 | | 0.689920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.048048 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.043796 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.048048 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.043796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.195695
|
||
|
||
Printed all double excitations greater than 0.041272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6893 %
|
||
|
||
Double Excitation Contribution : 4.3107 %
|
||
|
||
||T1||/||T2|| : 4.7115
|
||
|
||
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 | | -0.689883 |
|
||
| 3 2 | 1 1 | 7 | | 0.689883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.047914 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.043943 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.047914 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.043943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.195642
|
||
|
||
Printed all double excitations greater than 0.041525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0615 %
|
||
|
||
Double Excitation Contribution : 4.9385 %
|
||
|
||
||T1||/||T2|| : 4.3874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.969194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.071200 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.063687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.194999
|
||
|
||
Printed all double excitations greater than 0.044445
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0959198425 29.8214958970
|
||
2 1.1140638977 30.3152207547
|
||
3 1.1468535441 31.2074724220
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.710937087949773
|
||
@@ 4 2 -103.692793032729142
|
||
@@ 4 3 -103.660003386293397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3517 % / 0.9880 %
|
||
|
||
||T1||/||T2|| : 8.5815
|
||
|
||
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 | | 0.689679 |
|
||
| 3 2 | 1 1 | 7 | | 0.689679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.024278 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.024278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3595 % / 1.1059 %
|
||
|
||
||T1||/||T2|| : 8.2000
|
||
|
||
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 | | -0.700091 |
|
||
| 3 2 | 1 1 | 7 | | 0.700091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.024634 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.024634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198529
|
||
|
||
|
||
Printed all double excitations greater than 0.024211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2331 % / 1.0281 %
|
||
|
||
||T1||/||T2|| : 8.8479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.973983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.032123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022461
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6259026218 17.0316767195
|
||
2 0.6539736461 17.7955281478
|
||
3 0.7603120781 20.6891440757
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -104.180954308637766
|
||
@@ 5 2 -104.152883284305773
|
||
@@ 5 3 -104.046544852362572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6135 %
|
||
|
||
Double Excitation Contribution : 4.3865 %
|
||
|
||
||T1||/||T2|| : 4.6687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.827602 |
|
||
| 5 1 | 1 2 | 15 | | 0.498879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.070588 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.060621 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.069445 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.092354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195564
|
||
|
||
Printed all double excitations greater than 0.041888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2599 %
|
||
|
||
Double Excitation Contribution : 4.7401 %
|
||
|
||
||T1||/||T2|| : 4.4829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.501082 |
|
||
| 1 5 | 2 1 | 46 | | 0.277711 |
|
||
| 5 1 | 1 2 | 15 | | 0.785320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063021 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.061680 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.085079 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.049664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195202
|
||
|
||
Printed all double excitations greater than 0.043544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1196 %
|
||
|
||
Double Excitation Contribution : 3.8804 %
|
||
|
||
||T1||/||T2|| : 4.9770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.934476 |
|
||
| 5 1 | 1 2 | 15 | | -0.272926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.097368 |
|
||
| 5 5 1 5 | 7 4 2 1 | 21 44 | 2472 | 0.041895 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.049396 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.064228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196081
|
||
|
||
Printed all double excitations greater than 0.039397
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5585125493 15.1978995655
|
||
2 0.6495974250 17.6764451145
|
||
3 0.7457535391 20.2929860790
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -104.248344381112545
|
||
@@ 5 2 -104.157259505389447
|
||
@@ 5 3 -104.061103391304670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4146 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1179 % / 0.4675 %
|
||
|
||
||T1||/||T2|| : 13.0321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.796946 |
|
||
| 5 1 | 1 2 | 15 | | 0.558002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004956 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.004108 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.004684 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003894 |
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003252 |
|
||
| 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.005187 |
|
||
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.004662 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.005982 |
|
||
| 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.004950 |
|
||
| 5 1 1 1 | 7 1 2 2 | 21 14 | (-) 762 | -0.003437 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 15 | (+) 800 | 0.004201 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 800 | -0.004012 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (+) 801 | 0.003234 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.009295 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 15 | (-) 802 | -0.004012 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.005188 |
|
||
| 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | -0.003087 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | -0.003492 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.006211 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005559 |
|
||
| 6 1 2 1 | 1 1 1 1 | 29 1 | (-) 29 | -0.003305 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003252 |
|
||
| 6 1 2 1 | 8 1 1 1 | 36 1 | (-) 36 | -0.003305 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.014914 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.009410 |
|
||
| 6 1 2 1 | 4 1 1 2 | 32 14 | (-) 773 | -0.004714 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.011756 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010491 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003107 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.006334 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.004486 |
|
||
| 7 1 3 1 | 5 6 1 2 | 41 19 | (-) 1067 | 0.003221 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010491 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.003107 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.006334 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.012833 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.005414 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.012153 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.003726 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (+) 1567 | -0.003160 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007210 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004982 |
|
||
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003860 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004495 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.003755 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.007217 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.006467 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.010801 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.003882 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004731 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004495 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.003755 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.007217 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (+) 1999 | -0.003160 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007210 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.006467 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.010801 |
|
||
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003860 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.003882 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004731 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004982 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.008524 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.003708 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.008524 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.003708 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.008648 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013067 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.008661 |
|
||
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004115 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004632 |
|
||
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | -0.003552 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005810 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.003856 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.007350 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006002 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005585 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004550 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | 0.003627 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009965 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003275 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006838 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006709 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.006662 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004142 |
|
||
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.003821 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.005501 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.006611 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.009812 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.003450 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004916 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.003285 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003581 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004262 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.004465 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.008407 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007203 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.006607 |
|
||
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003428 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.007489 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003638 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.003381 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.003668 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.004465 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004142 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.005501 |
|
||
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003821 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.006611 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.009812 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.003450 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004916 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.003285 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003581 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004262 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.008407 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007203 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.006607 |
|
||
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003428 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.004465 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.007489 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003638 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.003381 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.003668 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.004465 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.003668 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.003668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.003060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 1.0459 %
|
||
|
||
||T1||/||T2|| : 8.6825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.580686 |
|
||
| 1 5 | 2 1 | 46 | | 0.341406 |
|
||
| 5 1 | 1 2 | 15 | | 0.724802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.038807 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.022884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2090 % / 0.9112 %
|
||
|
||
||T1||/||T2|| : 9.3950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.919119 |
|
||
| 5 1 | 1 2 | 15 | | -0.351904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.040021 |
|
||
| 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.023283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021168
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5859289450 15.9439376409
|
||
2 0.6244866773 16.9931469100
|
||
3 1.0921466216 29.7188213330
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -104.220927985470837
|
||
@@ 6 2 -104.182370253126876
|
||
@@ 6 3 -103.714710308863488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9893 %
|
||
|
||
Double Excitation Contribution : 4.0107 %
|
||
|
||
||T1||/||T2|| : 4.8922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.788928 |
|
||
| 6 1 | 1 2 | 9 | | 0.572082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.051904 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.059516 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.048400 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.040713 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.046272 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.061093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.195948
|
||
|
||
Printed all double excitations greater than 0.040054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2192 %
|
||
|
||
Double Excitation Contribution : 3.7808 %
|
||
|
||
||T1||/||T2|| : 5.0447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.582640 |
|
||
| 6 1 | 1 2 | 9 | | 0.767497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.072083 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.041177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.196183
|
||
|
||
Printed all double excitations greater than 0.038889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5604 %
|
||
|
||
Double Excitation Contribution : 4.4396 %
|
||
|
||
||T1||/||T2|| : 4.6394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 2 2 | 10 | | 0.939009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.042438 |
|
||
| 1 1 5 2 | 7 6 1 1 | 51 20 | 1134 | -0.042613 |
|
||
| 1 4 5 3 | 7 3 1 1 | 51 30 | 1704 | 0.051833 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.093626 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.195510
|
||
|
||
Printed all double excitations greater than 0.042141
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5620021275 15.2928558194
|
||
2 0.6130820758 16.6828119157
|
||
3 1.0583128502 28.7981575819
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -104.244854802883424
|
||
@@ 6 2 -104.193774854667609
|
||
@@ 6 3 -103.748544080197476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1625 % / 0.7356 %
|
||
|
||
||T1||/||T2|| : 10.5044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.614824 |
|
||
| 6 1 | 1 2 | 9 | | 0.759370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029495 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.020730 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.020310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.018954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2118 % / 0.8984 %
|
||
|
||
||T1||/||T2|| : 9.4377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.775904 |
|
||
| 6 1 | 1 2 | 9 | | -0.592581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.022575 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.033559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.021074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5407 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2434 % / 1.2159 %
|
||
|
||
||T1||/||T2|| : 8.2173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.232164 |
|
||
| 6 1 | 2 2 | 10 | | 0.950442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.025042 |
|
||
| 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.031457 |
|
||
| 5 1 2 1 | 4 13 1 1 | 20 13 | (-) 2666 | -0.030101 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.044701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198535
|
||
|
||
|
||
Printed all double excitations greater than 0.024161
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5859289450 15.9439376422
|
||
2 0.6244866774 16.9931469116
|
||
3 1.0921466216 29.7188213348
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -104.220927985425163
|
||
@@ 7 2 -104.182370253069479
|
||
@@ 7 3 -103.714710308797663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9893 %
|
||
|
||
Double Excitation Contribution : 4.0107 %
|
||
|
||
||T1||/||T2|| : 4.8922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.788928 |
|
||
| 7 1 | 1 2 | 9 | | 0.572082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.051904 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.059516 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.048400 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.040713 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.046272 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.061093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.195948
|
||
|
||
Printed all double excitations greater than 0.040054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2192 %
|
||
|
||
Double Excitation Contribution : 3.7808 %
|
||
|
||
||T1||/||T2|| : 5.0447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.582640 |
|
||
| 7 1 | 1 2 | 9 | | 0.767497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.072083 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.041177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.196183
|
||
|
||
Printed all double excitations greater than 0.038889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5604 %
|
||
|
||
Double Excitation Contribution : 4.4396 %
|
||
|
||
||T1||/||T2|| : 4.6394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 2 2 | 10 | | 0.939009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.042438 |
|
||
| 5 1 1 3 | 13 9 1 1 | 13 26 | 1438 | -0.042613 |
|
||
| 1 1 5 3 | 7 13 1 1 | 51 30 | 1704 | 0.051833 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.093626 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.195510
|
||
|
||
Printed all double excitations greater than 0.042141
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5620021276 15.2928558199
|
||
2 0.6130820758 16.6828119176
|
||
3 1.0583128503 28.7981575838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -104.244854802864324
|
||
@@ 7 2 -104.193774854599312
|
||
@@ 7 3 -103.748544080128312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1625 % / 0.7356 %
|
||
|
||
||T1||/||T2|| : 10.5044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.614824 |
|
||
| 7 1 | 1 2 | 9 | | 0.759370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029495 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.020730 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.020310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.018954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2118 % / 0.8984 %
|
||
|
||
||T1||/||T2|| : 9.4377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.775904 |
|
||
| 7 1 | 1 2 | 9 | | -0.592581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.022575 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.033559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.021074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5407 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2434 % / 1.2159 %
|
||
|
||
||T1||/||T2|| : 8.2173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.232164 |
|
||
| 7 1 | 2 2 | 10 | | 0.950442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.025042 |
|
||
| 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.031457 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.044701 |
|
||
| 5 1 3 1 | 1 13 1 1 | 20 13 | (-) 3586 | -0.030101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198535
|
||
|
||
|
||
Printed all double excitations greater than 0.024161
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1187291474 30.4421686572
|
||
2 1.1226439378 30.5486955235
|
||
3 1.1702281969 31.8435290786
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.688127783009691
|
||
@@ 8 2 -103.684212992589750
|
||
@@ 8 3 -103.636628733546218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3952 %
|
||
|
||
Double Excitation Contribution : 4.6048 %
|
||
|
||
||T1||/||T2|| : 4.5515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.670805 |
|
||
| 7 2 | 1 1 | 7 | | 0.670805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.048165 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.048165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
Printed all single excitations greater than 0.195341
|
||
|
||
Printed all double excitations greater than 0.042918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3436 %
|
||
|
||
Double Excitation Contribution : 3.6564 %
|
||
|
||
||T1||/||T2|| : 5.1332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.675350 |
|
||
| 7 2 | 1 1 | 7 | | 0.675350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.040612 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.039496 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.040612 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.039496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.196310
|
||
|
||
Printed all double excitations greater than 0.038243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6457 %
|
||
|
||
Double Excitation Contribution : 4.3543 %
|
||
|
||
||T1||/||T2|| : 4.6867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.971813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.047036 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.070784 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.070784 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.047627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195597
|
||
|
||
Printed all double excitations greater than 0.041734
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0977302806 29.8707604256
|
||
2 1.1204358205 30.4886095937
|
||
3 1.1568566416 31.4796705517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.709126649778568
|
||
@@ 8 2 -103.686421109944533
|
||
@@ 8 3 -103.650000288778600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2594 % / 0.7904 %
|
||
|
||
||T1||/||T2|| : 9.7086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.357316 |
|
||
| 6 3 | 1 1 | 15 | | 0.628705 |
|
||
| 7 2 | 1 1 | 7 | | 0.628705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004384 |
|
||
| 5 3 1 2 | 7 1 1 1 | 7 7 | (-) 349 | 0.004277 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.004680 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.004982 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.006965 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.004680 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008781 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006638 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.004982 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.006965 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.006779 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004982 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005484 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.004517 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008400 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006574 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.004279 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008111 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004363 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006627 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006455 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004905 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007738 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004905 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.013066 |
|
||
| 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004805 |
|
||
| 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.004269 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.013079 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.005281 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005031 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007049 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.004403 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.006737 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005529 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004982 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005484 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.004517 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.004279 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008111 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004363 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006627 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006455 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008400 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006574 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007738 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.013066 |
|
||
| 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004805 |
|
||
| 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.004269 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.013079 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.005281 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007049 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | -0.004403 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005031 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.006737 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005529 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004378 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005922 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005054 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005498 |
|
||
| 8 1 1 1 | 1 1 2 2 | 4 14 | (-) 4680 | 0.004158 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015016 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007177 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007198 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.014652 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.018575 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010884 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014509 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.012730 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005849 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007055 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006900 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009010 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008425 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009917 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004928 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.018396 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.010588 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004760 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.008833 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006791 |
|
||
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005474 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006791 |
|
||
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005474 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004378 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005922 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005054 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005498 |
|
||
| 7 2 2 2 | 5 5 1 1 | 11 31 | (-) 5112 | 0.004158 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008781 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.012730 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005849 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006638 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007055 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.014652 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.018575 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.010884 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014509 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015016 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007177 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007198 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.018396 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006900 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009010 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008425 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009917 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004928 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.010588 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.004760 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.008833 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.008456 |
|
||
| 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.004916 |
|
||
| 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.198947
|
||
|
||
|
||
Printed all double excitations greater than 0.004098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3434 % / 1.1705 %
|
||
|
||
||T1||/||T2|| : 8.0656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.682243 |
|
||
| 7 2 | 1 1 | 7 | | 0.682243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.025759 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.025759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
|
||
Printed all double excitations greater than 0.024608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1391 % / 1.1201 %
|
||
|
||
||T1||/||T2|| : 8.8555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.925210 |
|
||
| 6 3 | 1 1 | 15 | | -0.249213 |
|
||
| 7 2 | 1 1 | 7 | | -0.249213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027946 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.027946 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.023067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198737
|
||
|
||
|
||
Printed all double excitations greater than 0.022442
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -104.8068569304264628
|
||
Iter. 1: Coupled cluster CC3 energy : -104.8136902722558688
|
||
Iter. 2: Coupled cluster CC3 energy : -104.8138448397473184
|
||
Iter. 3: Coupled cluster CC3 energy : -104.8139606333420630
|
||
Iter. 4: Coupled cluster CC3 energy : -104.8139726579548210
|
||
Iter. 5: Coupled cluster CC3 energy : -104.8139700737465603
|
||
Iter. 6: Coupled cluster CC3 energy : -104.8139701489860443
|
||
Iter. 7: Coupled cluster CC3 energy : -104.8139702583840318
|
||
Iter. 8: Coupled cluster CC3 energy : -104.8139702421405985
|
||
Iter. 9: Coupled cluster CC3 energy : -104.8139702424297610
|
||
|
||
CC3 energy converged to within 0.10D-07 is -104.813970242430
|
||
Final 2-norm of the CC vector function: 1.03343358D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -104.5016480920
|
||
|
||
Total RSTAR energy: -104.8068569304
|
||
|
||
Total CC3 energy: -104.8139702424
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.765368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6407759230 17.4363998335
|
||
2 0.6755726803 18.3832677654
|
||
3 0.7631856323 20.7673374642
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -104.173194319420645
|
||
@@ 1 2 -104.138397562128759
|
||
@@ 1 3 -104.050784610123983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9240 %
|
||
|
||
Double Excitation Contribution : 5.0760 %
|
||
|
||
||T1||/||T2|| : 4.3244
|
||
|
||
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 | | 0.928643 |
|
||
| 5 5 | 1 1 | 41 | | -0.205274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.093287 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050656 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.047398 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.194858
|
||
|
||
Printed all double excitations greater than 0.045060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5500 %
|
||
|
||
Double Excitation Contribution : 4.4500 %
|
||
|
||
||T1||/||T2|| : 4.6338
|
||
|
||
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 | | 0.221998 |
|
||
| 5 5 | 1 1 | 41 | | 0.935186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.103116 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048714 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.079370 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.061417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.195499
|
||
|
||
Printed all double excitations greater than 0.042190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8950 %
|
||
|
||
Double Excitation Contribution : 6.1050 %
|
||
|
||
||T1||/||T2|| : 3.9217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.935116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.124454 |
|
||
| 1 1 1 1 | 2 2 2 2 | 15 15 | 120 | 0.056423 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.076178 |
|
||
| 5 1 5 1 | 2 2 1 2 | 42 15 | 876 | 0.051608 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.057806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.193799
|
||
|
||
Printed all double excitations greater than 0.049417
|
||
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= 0.763186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640773 17.436311
|
||
2 0.675570 18.383189
|
||
3 0.763184 20.767298
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -104.050786072969430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9239 %
|
||
|
||
Double Excitation Contribution : 5.0761 %
|
||
|
||
||T1||/||T2|| : 4.3244
|
||
|
||
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 | | 0.928647 |
|
||
| 5 5 | 1 1 | 41 | | -0.205254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.093288 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050659 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.047398 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.194858
|
||
|
||
Printed all double excitations greater than 0.045060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5500 %
|
||
|
||
Double Excitation Contribution : 4.4500 %
|
||
|
||
||T1||/||T2|| : 4.6338
|
||
|
||
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 | | 0.221996 |
|
||
| 5 5 | 1 1 | 41 | | 0.935187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.103115 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048714 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.079370 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.061417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.195499
|
||
|
||
Printed all double excitations greater than 0.042190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8950 %
|
||
|
||
Double Excitation Contribution : 6.1050 %
|
||
|
||
||T1||/||T2|| : 3.9217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.935114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.124454 |
|
||
| 1 1 1 1 | 2 2 2 2 | 15 15 | 120 | 0.056423 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.076177 |
|
||
| 5 1 5 1 | 2 2 1 2 | 42 15 | 876 | 0.051608 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.057806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.193799
|
||
|
||
Printed all double excitations greater than 0.049417
|
||
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= 0.675570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640795 17.436916
|
||
2 0.675518 18.381772
|
||
|
||
Converged root to diff. 0.000052 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -104.138452545406366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9564 %
|
||
|
||
Double Excitation Contribution : 5.0436 %
|
||
|
||
||T1||/||T2|| : 4.3390
|
||
|
||
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 | | 0.928952 |
|
||
| 5 5 | 1 1 | 41 | | -0.204667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.092749 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050414 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.047284 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.194891
|
||
|
||
Printed all double excitations greater than 0.044916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5738 %
|
||
|
||
Double Excitation Contribution : 4.4262 %
|
||
|
||
||T1||/||T2|| : 4.6468
|
||
|
||
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 | | 0.222132 |
|
||
| 5 5 | 1 1 | 41 | | 0.935283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.102628 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048520 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.079071 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.061307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.195524
|
||
|
||
Printed all double excitations greater than 0.042077
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.640795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640802 17.437120
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -104.173167868388930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9684 %
|
||
|
||
Double Excitation Contribution : 5.0316 %
|
||
|
||
||T1||/||T2|| : 4.3445
|
||
|
||
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 | | 0.929018 |
|
||
| 5 5 | 1 1 | 41 | | -0.204634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.092548 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050310 |
|
||
| 5 1 5 1 | 2 1 1 2 | 42 14 | 875 | 0.047241 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.194904
|
||
|
||
Printed all double excitations greater than 0.044862
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.743228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5565395693 15.1442120481
|
||
2 0.6455631040 17.5666656541
|
||
3 0.7422200644 20.1968353413
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -104.257430673137748
|
||
@@ 1 2 -104.168407138453247
|
||
@@ 1 3 -104.071750178007676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2968 % / 0.5424 %
|
||
|
||
||T1||/||T2|| : 10.8699
|
||
|
||
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 | | 0.798678 |
|
||
| 5 5 | 1 1 | 41 | | 0.553638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.028747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199159
|
||
|
||
|
||
Printed all double excitations greater than 0.018322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3703 % / 1.2457 %
|
||
|
||
||T1||/||T2|| : 7.8025
|
||
|
||
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 | | -0.560428 |
|
||
| 1 1 | 2 2 | 15 | | 0.340469 |
|
||
| 5 5 | 1 1 | 41 | | 0.738321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.032076 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.051745 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.026387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3794 % / 1.3526 %
|
||
|
||
||T1||/||T2|| : 7.5322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.912313 |
|
||
| 5 5 | 1 1 | 41 | | -0.356302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.042626 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.051273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198260
|
||
|
||
|
||
Printed all double excitations greater than 0.026322
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.742220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556538 15.144169
|
||
2 0.645561 17.566602
|
||
3 0.742218 20.196770
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -104.071752593937873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2968 % / 0.5424 %
|
||
|
||
||T1||/||T2|| : 10.8699
|
||
|
||
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 | | 0.798680 |
|
||
| 5 5 | 1 1 | 41 | | 0.553635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.028747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199159
|
||
|
||
|
||
Printed all double excitations greater than 0.018322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3703 % / 1.2457 %
|
||
|
||
||T1||/||T2|| : 7.8025
|
||
|
||
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 | | -0.560424 |
|
||
| 1 1 | 2 2 | 15 | | 0.340473 |
|
||
| 5 5 | 1 1 | 41 | | 0.738322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.032077 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.051745 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.026387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3794 % / 1.3526 %
|
||
|
||
||T1||/||T2|| : 7.5322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | 0.912313 |
|
||
| 5 5 | 1 1 | 41 | | -0.356303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.042626 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.051273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198260
|
||
|
||
|
||
Printed all double excitations greater than 0.026322
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.645561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556487 15.142794
|
||
2 0.645550 17.566318
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -104.168419920060487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2944 % / 0.5400 %
|
||
|
||
||T1||/||T2|| : 10.9014
|
||
|
||
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 | | 0.798556 |
|
||
| 5 5 | 1 1 | 41 | | 0.553848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.028559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.018270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3677 % / 1.2370 %
|
||
|
||
||T1||/||T2|| : 7.8304
|
||
|
||
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 | | -0.560837 |
|
||
| 1 1 | 2 2 | 15 | | 0.340504 |
|
||
| 5 5 | 1 1 | 41 | | 0.738073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.031897 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.051438 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.026263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198389
|
||
|
||
|
||
Printed all double excitations greater than 0.025336
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556445 15.141636
|
||
|
||
Converged root to diff. 0.000043 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -104.257525354985432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2924 % / 0.5380 %
|
||
|
||
||T1||/||T2|| : 10.9281
|
||
|
||
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 | | 0.798584 |
|
||
| 5 5 | 1 1 | 41 | | 0.553855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.028382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.199168
|
||
|
||
|
||
Printed all double excitations greater than 0.018225
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.123553
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5997450394 16.3198926940
|
||
2 0.6489711013 17.6594019797
|
||
3 1.1209227064 30.5018584345
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -104.214225203070910
|
||
@@ 2 2 -104.164999141091130
|
||
@@ 2 3 -103.693047535994495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0848 %
|
||
|
||
Double Excitation Contribution : 5.9152 %
|
||
|
||
||T1||/||T2|| : 3.9882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.958903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.126697 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.075979 |
|
||
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.054775 |
|
||
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.050999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.193995
|
||
|
||
Printed all double excitations greater than 0.048642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6374 %
|
||
|
||
Double Excitation Contribution : 4.3626 %
|
||
|
||
||T1||/||T2|| : 4.6821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.964818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.069014 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.057727 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.075321 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.043976 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.044283 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.042229 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195589
|
||
|
||
Printed all double excitations greater than 0.041774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5869 %
|
||
|
||
Double Excitation Contribution : 7.4131 %
|
||
|
||
||T1||/||T2|| : 3.5341
|
||
|
||
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 | | 0.810414 |
|
||
| 6 5 | 2 1 | 32 | | 0.504389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.067583 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.062250 |
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.119285 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.068611 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.068090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.192444
|
||
|
||
Printed all double excitations greater than 0.054454
|
||
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= 1.120923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599742 16.319821
|
||
2 0.648969 17.659335
|
||
3 1.120923 30.501855
|
||
|
||
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 -103.693047665036332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0848 %
|
||
|
||
Double Excitation Contribution : 5.9152 %
|
||
|
||
||T1||/||T2|| : 3.9882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.958901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.126697 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.075979 |
|
||
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.054775 |
|
||
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.050999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.193995
|
||
|
||
Printed all double excitations greater than 0.048642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6374 %
|
||
|
||
Double Excitation Contribution : 4.3626 %
|
||
|
||
||T1||/||T2|| : 4.6821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.964818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.069014 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.057727 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.075320 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.043976 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.044283 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.042229 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195589
|
||
|
||
Printed all double excitations greater than 0.041774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5869 %
|
||
|
||
Double Excitation Contribution : 7.4131 %
|
||
|
||
||T1||/||T2|| : 3.5341
|
||
|
||
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 | | 0.810414 |
|
||
| 6 5 | 2 1 | 32 | | 0.504390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.067583 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.062250 |
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.119285 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.068611 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.068090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.192444
|
||
|
||
Printed all double excitations greater than 0.054454
|
||
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= 0.648969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599683 16.318210
|
||
2 0.648758 17.653591
|
||
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= 0.648758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599683 16.318206
|
||
2 0.648757 17.653588
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -104.165212806529681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3134 %
|
||
|
||
Double Excitation Contribution : 5.6866 %
|
||
|
||
||T1||/||T2|| : 4.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.959577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.122487 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.073426 |
|
||
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.053947 |
|
||
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.049695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.194230
|
||
|
||
Printed all double excitations greater than 0.047693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7603 %
|
||
|
||
Double Excitation Contribution : 4.2397 %
|
||
|
||
||T1||/||T2|| : 4.7525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.965325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.067432 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | 0.057127 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.073123 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.043170 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.043887 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.041822 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.059310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.195714
|
||
|
||
Printed all double excitations greater than 0.041181
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.599683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599680 16.318113
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -104.214290621557140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3325 %
|
||
|
||
Double Excitation Contribution : 5.6675 %
|
||
|
||
||T1||/||T2|| : 4.0798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.959672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.122147 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.073229 |
|
||
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.053873 |
|
||
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.049575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.194250
|
||
|
||
Printed all double excitations greater than 0.047613
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.063388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5591449921 15.2151092090
|
||
2 0.6073994335 16.5281793532
|
||
3 1.0605741364 28.8596903085
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -104.254825250333056
|
||
@@ 2 2 -104.206570808954666
|
||
@@ 2 3 -103.753396106037215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2041 % / 0.8507 %
|
||
|
||
||T1||/||T2|| : 9.6853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.655590 |
|
||
| 6 5 | 1 1 | 31 | | 0.727252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029485 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023022 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3429 % / 1.1992 %
|
||
|
||
||T1||/||T2|| : 7.9904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.730496 |
|
||
| 6 5 | 1 1 | 31 | | -0.643410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.033386 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031120 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.024836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4836 % / 1.6389 %
|
||
|
||
||T1||/||T2|| : 6.7908
|
||
|
||
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 | | -0.252420 |
|
||
| 6 5 | 1 1 | 31 | | 0.212539 |
|
||
| 6 5 | 2 1 | 32 | | 0.920689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.046176 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.077025 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.035539 |
|
||
| 2 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.043510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029138
|
||
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= 1.060574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559139 15.214940
|
||
2 0.607392 16.527983
|
||
3 1.060572 28.859628
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -103.753398399890315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2041 % / 0.8507 %
|
||
|
||
||T1||/||T2|| : 9.6852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.655616 |
|
||
| 6 5 | 1 1 | 31 | | 0.727230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029487 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023023 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3429 % / 1.1992 %
|
||
|
||
||T1||/||T2|| : 7.9905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.730466 |
|
||
| 6 5 | 1 1 | 31 | | -0.643444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.033385 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031119 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.024836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4836 % / 1.6388 %
|
||
|
||
||T1||/||T2|| : 6.7908
|
||
|
||
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 | | -0.252420 |
|
||
| 6 5 | 1 1 | 31 | | 0.212524 |
|
||
| 6 5 | 2 1 | 32 | | 0.920692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.046175 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.077024 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.035540 |
|
||
| 2 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.043510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029137
|
||
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= 0.607392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558826 15.206421
|
||
2 0.607359 16.527090
|
||
|
||
Converged root to diff. 0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -104.206610838016573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1968 % / 0.8271 %
|
||
|
||
||T1||/||T2|| : 9.8319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.655002 |
|
||
| 6 5 | 1 1 | 31 | | 0.728020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028613 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.022334 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3315 % / 1.1580 %
|
||
|
||
||T1||/||T2|| : 8.1326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.731069 |
|
||
| 6 5 | 1 1 | 31 | | -0.643265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032304 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.030139 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.036761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198505
|
||
|
||
|
||
Printed all double excitations greater than 0.024409
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.558826
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558798 15.205679
|
||
|
||
Converged root to diff. 0.000027 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -104.255171791888401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1963 % / 0.8254 %
|
||
|
||
||T1||/||T2|| : 9.8427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.655043 |
|
||
| 6 5 | 1 1 | 31 | | 0.728005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028558 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.022296 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198976
|
||
|
||
|
||
Printed all double excitations greater than 0.020215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.123553
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5997450393 16.3198926935
|
||
2 0.6489711013 17.6594019794
|
||
3 1.1209227064 30.5018584346
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -104.214225203088731
|
||
@@ 3 2 -104.164999141103493
|
||
@@ 3 3 -103.693047535989891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0848 %
|
||
|
||
Double Excitation Contribution : 5.9152 %
|
||
|
||
||T1||/||T2|| : 3.9882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.958903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.126697 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.075979 |
|
||
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.054775 |
|
||
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.050999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.193995
|
||
|
||
Printed all double excitations greater than 0.048642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6374 %
|
||
|
||
Double Excitation Contribution : 4.3626 %
|
||
|
||
||T1||/||T2|| : 4.6821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.964818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.069014 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.057727 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.075321 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.042229 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.043976 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.044283 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195589
|
||
|
||
Printed all double excitations greater than 0.041774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5869 %
|
||
|
||
Double Excitation Contribution : 7.4131 %
|
||
|
||
||T1||/||T2|| : 3.5341
|
||
|
||
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 | | 0.810414 |
|
||
| 7 5 | 2 1 | 32 | | 0.504389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.062250 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.067583 |
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.119285 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.068611 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.068090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.192444
|
||
|
||
Printed all double excitations greater than 0.054454
|
||
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= 1.120923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599742 16.319821
|
||
2 0.648969 17.659335
|
||
3 1.120923 30.501855
|
||
|
||
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 -103.693047665031742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0848 %
|
||
|
||
Double Excitation Contribution : 5.9152 %
|
||
|
||
||T1||/||T2|| : 3.9882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.958901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.126697 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.075979 |
|
||
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.054775 |
|
||
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.050999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.193995
|
||
|
||
Printed all double excitations greater than 0.048642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6374 %
|
||
|
||
Double Excitation Contribution : 4.3626 %
|
||
|
||
||T1||/||T2|| : 4.6821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.964818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.069014 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.057727 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.075320 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.042229 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.043976 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.044283 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195589
|
||
|
||
Printed all double excitations greater than 0.041774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5869 %
|
||
|
||
Double Excitation Contribution : 7.4131 %
|
||
|
||
||T1||/||T2|| : 3.5341
|
||
|
||
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 | | 0.810414 |
|
||
| 7 5 | 2 1 | 32 | | 0.504390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.062250 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.067583 |
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.119285 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.068611 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.068090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.192444
|
||
|
||
Printed all double excitations greater than 0.054454
|
||
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= 0.648969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599683 16.318210
|
||
2 0.648758 17.653591
|
||
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= 0.648758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599683 16.318206
|
||
2 0.648757 17.653588
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -104.165212806533248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3134 %
|
||
|
||
Double Excitation Contribution : 5.6866 %
|
||
|
||
||T1||/||T2|| : 4.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.959577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.122487 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.073426 |
|
||
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.053947 |
|
||
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.049695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.194230
|
||
|
||
Printed all double excitations greater than 0.047693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7603 %
|
||
|
||
Double Excitation Contribution : 4.2397 %
|
||
|
||
||T1||/||T2|| : 4.7525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.965325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.067432 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | 0.057127 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.073123 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.041822 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.043170 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.043887 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.059310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.195714
|
||
|
||
Printed all double excitations greater than 0.041181
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.599683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599680 16.318113
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -104.214290621557780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3325 %
|
||
|
||
Double Excitation Contribution : 5.6675 %
|
||
|
||
||T1||/||T2|| : 4.0798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.959672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.122147 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.073229 |
|
||
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | 0.053873 |
|
||
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.049575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.194250
|
||
|
||
Printed all double excitations greater than 0.047613
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.063388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5591449921 15.2151092089
|
||
2 0.6073994335 16.5281793528
|
||
3 1.0605741364 28.8596903091
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -104.254825250336083
|
||
@@ 3 2 -104.206570808970710
|
||
@@ 3 3 -103.753396106017718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2041 % / 0.8507 %
|
||
|
||
||T1||/||T2|| : 9.6853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.655590 |
|
||
| 7 5 | 1 1 | 31 | | 0.727252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029485 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023022 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3429 % / 1.1992 %
|
||
|
||
||T1||/||T2|| : 7.9904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.730496 |
|
||
| 7 5 | 1 1 | 31 | | -0.643410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.033386 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031120 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.024836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4836 % / 1.6389 %
|
||
|
||
||T1||/||T2|| : 6.7908
|
||
|
||
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 | | -0.252420 |
|
||
| 7 5 | 1 1 | 31 | | 0.212539 |
|
||
| 7 5 | 2 1 | 32 | | 0.920689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.046176 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.077025 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.035539 |
|
||
| 3 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.043510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029138
|
||
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= 1.060574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559139 15.214940
|
||
2 0.607392 16.527983
|
||
3 1.060572 28.859628
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -103.753398399870846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2041 % / 0.8507 %
|
||
|
||
||T1||/||T2|| : 9.6852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.655616 |
|
||
| 7 5 | 1 1 | 31 | | 0.727230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029487 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023023 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3429 % / 1.1992 %
|
||
|
||
||T1||/||T2|| : 7.9905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.730466 |
|
||
| 7 5 | 1 1 | 31 | | -0.643444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.033385 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031119 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.024836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4836 % / 1.6388 %
|
||
|
||
||T1||/||T2|| : 6.7908
|
||
|
||
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 | | -0.252420 |
|
||
| 7 5 | 1 1 | 31 | | 0.212524 |
|
||
| 7 5 | 2 1 | 32 | | 0.920692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (+) 1634 | 0.046175 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.077024 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.035540 |
|
||
| 3 5 5 1 | 5 14 1 1 | 38 14 | (-) 3484 | -0.043510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.197866
|
||
|
||
|
||
Printed all double excitations greater than 0.029137
|
||
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= 0.607392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558826 15.206421
|
||
2 0.607359 16.527090
|
||
|
||
Converged root to diff. 0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -104.206610838019600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1968 % / 0.8271 %
|
||
|
||
||T1||/||T2|| : 9.8319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.655002 |
|
||
| 7 5 | 1 1 | 31 | | 0.728020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028613 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.022334 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3315 % / 1.1580 %
|
||
|
||
||T1||/||T2|| : 8.1326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.731069 |
|
||
| 7 5 | 1 1 | 31 | | -0.643265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032304 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.030139 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.036761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198505
|
||
|
||
|
||
Printed all double excitations greater than 0.024409
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.558826
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558798 15.205679
|
||
|
||
Converged root to diff. 0.000027 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -104.255171791887363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1963 % / 0.8254 %
|
||
|
||
||T1||/||T2|| : 9.8427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.655043 |
|
||
| 7 5 | 1 1 | 31 | | 0.728005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.028558 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.022296 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198976
|
||
|
||
|
||
Printed all double excitations greater than 0.020215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.149894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1074913886 30.1363736844
|
||
2 1.1113063259 30.2401834088
|
||
3 1.1459316997 31.1823877586
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.706478853831271
|
||
@@ 4 2 -103.702663916538839
|
||
@@ 4 3 -103.668038542741684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2815 %
|
||
|
||
Double Excitation Contribution : 5.7185 %
|
||
|
||
||T1||/||T2|| : 4.0604
|
||
|
||
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 | | 0.684586 |
|
||
| 3 2 | 1 1 | 7 | | 0.684586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.060231 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053921 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.060231 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.053921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.194197
|
||
|
||
Printed all double excitations greater than 0.047827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1767 %
|
||
|
||
Double Excitation Contribution : 5.8233 %
|
||
|
||
||T1||/||T2|| : 4.0215
|
||
|
||
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 | | -0.684396 |
|
||
| 3 2 | 1 1 | 7 | | 0.684396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.059943 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053974 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.059943 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.053974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.194089
|
||
|
||
Printed all double excitations greater than 0.048263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2487 %
|
||
|
||
Double Excitation Contribution : 9.7513 %
|
||
|
||
||T1||/||T2|| : 3.0422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.944681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.065270 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.065270 |
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.107100 |
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.081154 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.142853 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.067472 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.067472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.189999
|
||
|
||
Printed all double excitations greater than 0.062454
|
||
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= 1.145932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.107487 30.136242
|
||
2 1.111306 30.240179
|
||
3 1.145937 31.182540
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -103.668032948925358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2815 %
|
||
|
||
Double Excitation Contribution : 5.7185 %
|
||
|
||
||T1||/||T2|| : 4.0604
|
||
|
||
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 | | 0.684586 |
|
||
| 3 2 | 1 1 | 7 | | 0.684586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.060231 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053921 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.060231 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.053921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.194197
|
||
|
||
Printed all double excitations greater than 0.047827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1784 %
|
||
|
||
Double Excitation Contribution : 5.8216 %
|
||
|
||
||T1||/||T2|| : 4.0221
|
||
|
||
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 | | -0.684402 |
|
||
| 3 2 | 1 1 | 7 | | 0.684402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.059926 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053961 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.059926 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.053961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.194091
|
||
|
||
Printed all double excitations greater than 0.048256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2487 %
|
||
|
||
Double Excitation Contribution : 9.7513 %
|
||
|
||
||T1||/||T2|| : 3.0422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.944681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.065270 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.065270 |
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.107100 |
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.081154 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.142853 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.067472 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.067472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.189999
|
||
|
||
Printed all double excitations greater than 0.062454
|
||
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= 1.111306
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.107495 30.136465
|
||
2 1.111305 30.240150
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -103.702665128935550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3034 %
|
||
|
||
Double Excitation Contribution : 5.6966 %
|
||
|
||
||T1||/||T2|| : 4.0687
|
||
|
||
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 | | 0.684665 |
|
||
| 3 2 | 1 1 | 7 | | 0.684665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.060031 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053747 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.060031 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.053747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.194220
|
||
|
||
Printed all double excitations greater than 0.047735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2004 %
|
||
|
||
Double Excitation Contribution : 5.7996 %
|
||
|
||
||T1||/||T2|| : 4.0302
|
||
|
||
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 | | -0.684482 |
|
||
| 3 2 | 1 1 | 7 | | 0.684482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.059754 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053813 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.059754 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.053813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.194114
|
||
|
||
Printed all double excitations greater than 0.048165
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.107495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.107492 30.136401
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -103.706477845395412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3051 %
|
||
|
||
Double Excitation Contribution : 5.6949 %
|
||
|
||
||T1||/||T2|| : 4.0693
|
||
|
||
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 | | 0.684672 |
|
||
| 3 2 | 1 1 | 7 | | 0.684672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.060023 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.053744 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.060023 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.053744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.194222
|
||
|
||
Printed all double excitations greater than 0.047728
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.146854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0948472621 29.7923095016
|
||
2 1.1122533892 30.2659543117
|
||
3 1.1453817741 31.1674235208
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -103.719122980280744
|
||
@@ 4 2 -103.701716853252080
|
||
@@ 4 3 -103.668588468378175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5233 % / 1.3476 %
|
||
|
||
||T1||/||T2|| : 7.2422
|
||
|
||
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 | | 0.687658 |
|
||
| 3 2 | 1 1 | 7 | | 0.687658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030351 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.030351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.198120
|
||
|
||
|
||
Printed all double excitations greater than 0.027357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5191 % / 1.5519 %
|
||
|
||
||T1||/||T2|| : 6.8765
|
||
|
||
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 | | -0.697919 |
|
||
| 3 2 | 1 1 | 7 | | 0.697919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.031050 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.031050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197918
|
||
|
||
|
||
Printed all double excitations greater than 0.028782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4054 % / 1.6104 %
|
||
|
||
||T1||/||T2|| : 6.9720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.970197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (+) 297 | -0.029649 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.041498 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (+) 1148 | -0.029649 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.041498 |
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.038002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.197974
|
||
|
||
|
||
Printed all double excitations greater than 0.028395
|
||
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= 1.145382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.094843 29.792182
|
||
2 1.112249 30.265825
|
||
3 1.145380 31.167370
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -103.668590438761669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5233 % / 1.3476 %
|
||
|
||
||T1||/||T2|| : 7.2422
|
||
|
||
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 | | 0.687660 |
|
||
| 3 2 | 1 1 | 7 | | 0.687660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030351 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.030351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.198120
|
||
|
||
|
||
Printed all double excitations greater than 0.027357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5191 % / 1.5519 %
|
||
|
||
||T1||/||T2|| : 6.8765
|
||
|
||
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 | | -0.697919 |
|
||
| 3 2 | 1 1 | 7 | | 0.697919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.031050 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.031050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197918
|
||
|
||
|
||
Printed all double excitations greater than 0.028782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4054 % / 1.6104 %
|
||
|
||
||T1||/||T2|| : 6.9720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 4 | | 0.970199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (+) 297 | -0.029649 |
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.041498 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (+) 1148 | -0.029649 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.041498 |
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.038002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.197974
|
||
|
||
|
||
Printed all double excitations greater than 0.028395
|
||
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= 1.112249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.094837 29.792037
|
||
2 1.112254 30.265977
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -103.701716020728711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5209 % / 1.3431 %
|
||
|
||
||T1||/||T2|| : 7.2559
|
||
|
||
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 | | 0.687686 |
|
||
| 3 2 | 1 1 | 7 | | 0.687686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030262 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.030262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198127
|
||
|
||
|
||
Printed all double excitations greater than 0.027306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9370 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5167 % / 1.5463 %
|
||
|
||
||T1||/||T2|| : 6.8900
|
||
|
||
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 | | -0.697947 |
|
||
| 3 2 | 1 1 | 7 | | 0.697947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030956 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.030956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197926
|
||
|
||
|
||
Printed all double excitations greater than 0.028726
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.094837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.094839 29.792096
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -103.719130827315510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5199 % / 1.3410 %
|
||
|
||
||T1||/||T2|| : 7.2621
|
||
|
||
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 | | 0.687700 |
|
||
| 3 2 | 1 1 | 7 | | 0.687700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.030228 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.030228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198130
|
||
|
||
|
||
Printed all double excitations greater than 0.027283
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.760312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6247912231 17.0014340234
|
||
2 0.6523940113 17.7525440964
|
||
3 0.7600580657 20.6822320464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -104.189179019306678
|
||
@@ 5 2 -104.161576231179026
|
||
@@ 5 3 -104.053912176775370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7550 %
|
||
|
||
Double Excitation Contribution : 5.2450 %
|
||
|
||
||T1||/||T2|| : 4.2504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.815273 |
|
||
| 5 1 | 1 2 | 15 | | 0.509679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.081508 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.069095 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.073632 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.102860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.194684
|
||
|
||
Printed all double excitations greater than 0.045804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9995 %
|
||
|
||
Double Excitation Contribution : 6.0005 %
|
||
|
||
||T1||/||T2|| : 3.9580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.524787 |
|
||
| 1 5 | 2 1 | 46 | | 0.264074 |
|
||
| 5 1 | 1 2 | 15 | | 0.766395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073054 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.069470 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.097037 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.064973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193907
|
||
|
||
Printed all double excitations greater than 0.048992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2691 %
|
||
|
||
Double Excitation Contribution : 4.7309 %
|
||
|
||
||T1||/||T2|| : 4.4875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.933754 |
|
||
| 5 1 | 1 2 | 15 | | -0.261011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.109237 |
|
||
| 5 5 1 5 | 7 4 2 1 | 21 44 | 2472 | 0.045102 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.055648 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.074940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195212
|
||
|
||
Printed all double excitations greater than 0.043501
|
||
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= 0.760058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.624791 17.001434
|
||
2 0.652394 17.752541
|
||
3 0.760058 20.682229
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -104.053912299846232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7550 %
|
||
|
||
Double Excitation Contribution : 5.2450 %
|
||
|
||
||T1||/||T2|| : 4.2504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.815273 |
|
||
| 5 1 | 1 2 | 15 | | 0.509679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.081508 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.069095 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.073632 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.102860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.194684
|
||
|
||
Printed all double excitations greater than 0.045804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9995 %
|
||
|
||
Double Excitation Contribution : 6.0005 %
|
||
|
||
||T1||/||T2|| : 3.9580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.524787 |
|
||
| 1 5 | 2 1 | 46 | | 0.264075 |
|
||
| 5 1 | 1 2 | 15 | | 0.766396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073054 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.069470 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.097037 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.064973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193907
|
||
|
||
Printed all double excitations greater than 0.048992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2691 %
|
||
|
||
Double Excitation Contribution : 4.7309 %
|
||
|
||
||T1||/||T2|| : 4.4875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.933754 |
|
||
| 5 1 | 1 2 | 15 | | -0.261011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.109237 |
|
||
| 5 5 1 5 | 7 4 2 1 | 21 44 | 2472 | 0.045102 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.055648 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.074940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195212
|
||
|
||
Printed all double excitations greater than 0.043501
|
||
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= 0.652394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.624810 17.001936
|
||
2 0.652421 17.753287
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -104.161548946113527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7844 %
|
||
|
||
Double Excitation Contribution : 5.2156 %
|
||
|
||
||T1||/||T2|| : 4.2630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.815521 |
|
||
| 5 1 | 1 2 | 15 | | 0.509605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.081147 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.068813 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.073489 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.102483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194715
|
||
|
||
Printed all double excitations greater than 0.045676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0455 %
|
||
|
||
Double Excitation Contribution : 5.9545 %
|
||
|
||
||T1||/||T2|| : 3.9742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.524392 |
|
||
| 1 5 | 2 1 | 46 | | 0.264309 |
|
||
| 5 1 | 1 2 | 15 | | 0.766883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.072621 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.069186 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.096542 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.064433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.193954
|
||
|
||
Printed all double excitations greater than 0.048804
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.624810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.624817 17.002135
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -104.189153243410658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7908 %
|
||
|
||
Double Excitation Contribution : 5.2092 %
|
||
|
||
||T1||/||T2|| : 4.2658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.815539 |
|
||
| 5 1 | 1 2 | 15 | | 0.509645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.081064 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.068756 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.073462 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.102404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194721
|
||
|
||
Printed all double excitations greater than 0.045647
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.745754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5595901541 15.2272226837
|
||
2 0.6491358316 17.6638845194
|
||
3 0.7456890311 20.2912307262
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -104.254380088317149
|
||
@@ 5 2 -104.164834410782532
|
||
@@ 5 3 -104.068281211338032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1416 % / 0.5626 %
|
||
|
||
||T1||/||T2|| : 11.8751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.796027 |
|
||
| 5 1 | 1 2 | 15 | | 0.558404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.018482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.016782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3379 % / 1.3404 %
|
||
|
||
||T1||/||T2|| : 7.6540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.583842 |
|
||
| 1 5 | 2 1 | 46 | | 0.329830 |
|
||
| 5 1 | 1 2 | 15 | | 0.725061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.047188 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.034061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198315
|
||
|
||
|
||
Printed all double excitations greater than 0.025910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2527 % / 1.1356 %
|
||
|
||
||T1||/||T2|| : 8.4280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.925141 |
|
||
| 5 1 | 1 2 | 15 | | -0.333850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.024021 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.046502 |
|
||
| 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.026709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198607
|
||
|
||
|
||
Printed all double excitations greater than 0.023565
|
||
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= 0.745689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559590 15.227220
|
||
2 0.649136 17.663880
|
||
3 0.745689 20.291228
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -104.068281323744102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1416 % / 0.5626 %
|
||
|
||
||T1||/||T2|| : 11.8751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.796027 |
|
||
| 5 1 | 1 2 | 15 | | 0.558404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.018482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.016782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3379 % / 1.3404 %
|
||
|
||
||T1||/||T2|| : 7.6540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.583843 |
|
||
| 1 5 | 2 1 | 46 | | 0.329830 |
|
||
| 5 1 | 1 2 | 15 | | 0.725061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.047188 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.034061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198315
|
||
|
||
|
||
Printed all double excitations greater than 0.025910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2527 % / 1.1356 %
|
||
|
||
||T1||/||T2|| : 8.4280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.925142 |
|
||
| 5 1 | 1 2 | 15 | | -0.333849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.024021 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.046502 |
|
||
| 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.026709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198607
|
||
|
||
|
||
Printed all double excitations greater than 0.023565
|
||
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= 0.649136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559542 15.225919
|
||
2 0.649124 17.663549
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -104.164846724821388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1409 % / 0.5597 %
|
||
|
||
||T1||/||T2|| : 11.9050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.795956 |
|
||
| 5 1 | 1 2 | 15 | | 0.558543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.018362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.016741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3357 % / 1.3310 %
|
||
|
||
||T1||/||T2|| : 7.6811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.583951 |
|
||
| 1 5 | 2 1 | 46 | | 0.329843 |
|
||
| 5 1 | 1 2 | 15 | | 0.725049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.046900 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.033918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198326
|
||
|
||
|
||
Printed all double excitations greater than 0.025820
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.559542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559504 15.224879
|
||
|
||
Converged root to diff. 0.000038 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -104.254466200085020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1403 % / 0.5572 %
|
||
|
||
||T1||/||T2|| : 11.9321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.795925 |
|
||
| 5 1 | 1 2 | 15 | | 0.558617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.018250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199301
|
||
|
||
|
||
Printed all double excitations greater than 0.016703
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.092147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5862239542 15.9519652507
|
||
2 0.6240630179 16.9816185499
|
||
3 1.0881248938 29.6093845537
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -104.227746288232836
|
||
@@ 6 2 -104.189907224579613
|
||
@@ 6 3 -103.725845348625214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0685 %
|
||
|
||
Double Excitation Contribution : 4.9315 %
|
||
|
||
||T1||/||T2|| : 4.3906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.775708 |
|
||
| 6 1 | 1 2 | 9 | | 0.581740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.058582 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065801 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.060219 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049642 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.050852 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.070389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195006
|
||
|
||
Printed all double excitations greater than 0.044414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1126 %
|
||
|
||
Double Excitation Contribution : 4.8874 %
|
||
|
||
||T1||/||T2|| : 4.4115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.594314 |
|
||
| 6 1 | 1 2 | 9 | | 0.752034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.088978 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.051229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.195051
|
||
|
||
Printed all double excitations greater than 0.044215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0360 %
|
||
|
||
Double Excitation Contribution : 6.9640 %
|
||
|
||
||T1||/||T2|| : 3.6551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 2 2 | 10 | | 0.928536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.056436 |
|
||
| 1 4 5 3 | 7 3 1 1 | 51 30 | 1704 | 0.063720 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.145584 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.081925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
Printed all single excitations greater than 0.192910
|
||
|
||
Printed all double excitations greater than 0.052779
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.088125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586221 15.951886
|
||
2 0.624061 16.981551
|
||
3 1.088132 29.609586
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -103.725837956876745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0689 %
|
||
|
||
Double Excitation Contribution : 4.9311 %
|
||
|
||
||T1||/||T2|| : 4.3909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.775710 |
|
||
| 6 1 | 1 2 | 9 | | 0.581741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.058583 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065804 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.060198 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049630 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.050850 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.070389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195007
|
||
|
||
Printed all double excitations greater than 0.044412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1137 %
|
||
|
||
Double Excitation Contribution : 4.8863 %
|
||
|
||
||T1||/||T2|| : 4.4120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.594324 |
|
||
| 6 1 | 1 2 | 9 | | 0.752033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.088946 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.051210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.195053
|
||
|
||
Printed all double excitations greater than 0.044210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0404 %
|
||
|
||
Double Excitation Contribution : 6.9596 %
|
||
|
||
||T1||/||T2|| : 3.6563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 2 2 | 10 | | 0.928553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.056417 |
|
||
| 1 4 5 3 | 7 3 1 1 | 51 30 | 1704 | 0.063714 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.145500 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.081875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
Printed all single excitations greater than 0.192915
|
||
|
||
Printed all double excitations greater than 0.052762
|
||
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= 0.624061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586077 15.947978
|
||
2 0.624004 16.980009
|
||
|
||
Converged root to diff. 0.000057 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -104.189966388825994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2041 %
|
||
|
||
Double Excitation Contribution : 4.7959 %
|
||
|
||
||T1||/||T2|| : 4.4555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.776575 |
|
||
| 6 1 | 1 2 | 9 | | 0.581747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.057619 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065042 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.058373 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048182 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.050017 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.068821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.195145
|
||
|
||
Printed all double excitations greater than 0.043799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2860 %
|
||
|
||
Double Excitation Contribution : 4.7140 %
|
||
|
||
||T1||/||T2|| : 4.4959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | -0.594299 |
|
||
| 6 1 | 1 2 | 9 | | 0.753127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.086035 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.195229
|
||
|
||
Printed all double excitations greater than 0.043424
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.586077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586071 15.947798
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -104.227899442565757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2123 %
|
||
|
||
Double Excitation Contribution : 4.7877 %
|
||
|
||
||T1||/||T2|| : 4.4595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.776589 |
|
||
| 6 1 | 1 2 | 9 | | 0.581799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.057560 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.064993 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.058276 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048112 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.049976 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.068735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.195154
|
||
|
||
Printed all double excitations greater than 0.043762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.058313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5630594491 15.3216270035
|
||
2 0.6132199169 16.6865627633
|
||
3 1.0541884636 28.6859273141
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -104.250910793292960
|
||
@@ 6 2 -104.200750325555205
|
||
@@ 6 3 -103.759781778779995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.9216 %
|
||
|
||
||T1||/||T2|| : 9.3579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.608059 |
|
||
| 6 1 | 1 2 | 9 | | 0.762899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.036600 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.025393 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.023369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2670 % / 1.1395 %
|
||
|
||
||T1||/||T2|| : 8.3726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.787433 |
|
||
| 6 1 | 1 2 | 9 | | -0.575882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025560 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | 0.024613 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.023756 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.040655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198589
|
||
|
||
|
||
Printed all double excitations greater than 0.023719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3536 % / 1.9421 %
|
||
|
||
||T1||/||T2|| : 6.5238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.224610 |
|
||
| 6 1 | 2 2 | 10 | | 0.947814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.043273 |
|
||
| 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.040315 |
|
||
| 5 1 2 1 | 4 13 1 1 | 20 13 | (-) 2666 | -0.034561 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.069852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.197691
|
||
|
||
|
||
Printed all double excitations greater than 0.030303
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.054188
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.563050 15.321364
|
||
2 0.613211 16.686307
|
||
3 1.054182 28.685762
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -103.759787865900847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.9216 %
|
||
|
||
||T1||/||T2|| : 9.3577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.608014 |
|
||
| 6 1 | 1 2 | 9 | | 0.762934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.036602 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.025394 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.023367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2670 % / 1.1395 %
|
||
|
||
||T1||/||T2|| : 8.3726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.787453 |
|
||
| 6 1 | 1 2 | 9 | | -0.575859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025559 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | 0.024612 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.023756 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.040656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198589
|
||
|
||
|
||
Printed all double excitations greater than 0.023719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3536 % / 1.9421 %
|
||
|
||
||T1||/||T2|| : 6.5238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 9 | | 0.224589 |
|
||
| 6 1 | 2 2 | 10 | | 0.947819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.043273 |
|
||
| 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.040315 |
|
||
| 5 1 2 1 | 4 13 1 1 | 20 13 | (-) 2666 | -0.034561 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.069852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.197691
|
||
|
||
|
||
Printed all double excitations greater than 0.030303
|
||
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= 0.613211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.562796 15.314453
|
||
2 0.613131 16.684151
|
||
|
||
Converged root to diff. 0.000079 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -104.200838944558086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2009 % / 0.8946 %
|
||
|
||
||T1||/||T2|| : 9.5017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.607848 |
|
||
| 6 1 | 1 2 | 9 | | 0.763295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.035507 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.024637 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.022832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198901
|
||
|
||
|
||
Printed all double excitations greater than 0.020933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2592 % / 1.1048 %
|
||
|
||
||T1||/||T2|| : 8.5039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.786153 |
|
||
| 6 1 | 1 2 | 9 | | -0.577868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025164 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | 0.023863 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.039574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198631
|
||
|
||
|
||
Printed all double excitations greater than 0.023358
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.562796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.562769 15.313715
|
||
|
||
Converged root to diff. 0.000027 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -104.251201551403568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2003 % / 0.8926 %
|
||
|
||
||T1||/||T2|| : 9.5130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 34 | | 0.607816 |
|
||
| 6 1 | 1 2 | 9 | | 0.763344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.035429 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.024589 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.022798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198904
|
||
|
||
|
||
Printed all double excitations greater than 0.020909
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.092147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5862239542 15.9519652506
|
||
2 0.6240630178 16.9816185497
|
||
3 1.0881248938 29.6093845543
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -104.227746288236744
|
||
@@ 7 2 -104.189907224590030
|
||
@@ 7 3 -103.725845348606455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0685 %
|
||
|
||
Double Excitation Contribution : 4.9315 %
|
||
|
||
||T1||/||T2|| : 4.3906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.775708 |
|
||
| 7 1 | 1 2 | 9 | | 0.581740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.058582 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065801 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.060219 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049642 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.050852 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.070389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195006
|
||
|
||
Printed all double excitations greater than 0.044414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1126 %
|
||
|
||
Double Excitation Contribution : 4.8874 %
|
||
|
||
||T1||/||T2|| : 4.4115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.594314 |
|
||
| 7 1 | 1 2 | 9 | | 0.752034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.088978 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.051229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.195051
|
||
|
||
Printed all double excitations greater than 0.044215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0360 %
|
||
|
||
Double Excitation Contribution : 6.9640 %
|
||
|
||
||T1||/||T2|| : 3.6551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 2 2 | 10 | | 0.928536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.056436 |
|
||
| 1 1 5 3 | 7 13 1 1 | 51 30 | 1704 | 0.063720 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.145584 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.081925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
Printed all single excitations greater than 0.192910
|
||
|
||
Printed all double excitations greater than 0.052779
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.088125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586221 15.951886
|
||
2 0.624061 16.981551
|
||
3 1.088132 29.609586
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -103.725837956857902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0689 %
|
||
|
||
Double Excitation Contribution : 4.9311 %
|
||
|
||
||T1||/||T2|| : 4.3909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.775710 |
|
||
| 7 1 | 1 2 | 9 | | 0.581741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.058583 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065804 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.060198 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049630 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.050850 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.070389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195007
|
||
|
||
Printed all double excitations greater than 0.044412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1137 %
|
||
|
||
Double Excitation Contribution : 4.8863 %
|
||
|
||
||T1||/||T2|| : 4.4120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.594324 |
|
||
| 7 1 | 1 2 | 9 | | 0.752033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.088946 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.051210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.195053
|
||
|
||
Printed all double excitations greater than 0.044210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0404 %
|
||
|
||
Double Excitation Contribution : 6.9596 %
|
||
|
||
||T1||/||T2|| : 3.6563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 2 2 | 10 | | 0.928553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.056417 |
|
||
| 1 1 5 3 | 7 13 1 1 | 51 30 | 1704 | 0.063714 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.145500 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.081875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
Printed all single excitations greater than 0.192915
|
||
|
||
Printed all double excitations greater than 0.052762
|
||
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= 0.624061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586077 15.947978
|
||
2 0.624004 16.980009
|
||
|
||
Converged root to diff. 0.000057 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -104.189966388828182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2041 %
|
||
|
||
Double Excitation Contribution : 4.7959 %
|
||
|
||
||T1||/||T2|| : 4.4555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.776575 |
|
||
| 7 1 | 1 2 | 9 | | 0.581747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.057619 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065042 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.058373 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048182 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.050017 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.068821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.195145
|
||
|
||
Printed all double excitations greater than 0.043799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2860 %
|
||
|
||
Double Excitation Contribution : 4.7140 %
|
||
|
||
||T1||/||T2|| : 4.4959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | -0.594299 |
|
||
| 7 1 | 1 2 | 9 | | 0.753127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.086035 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.195229
|
||
|
||
Printed all double excitations greater than 0.043424
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.586077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586071 15.947798
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -104.227899442563839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2123 %
|
||
|
||
Double Excitation Contribution : 4.7877 %
|
||
|
||
||T1||/||T2|| : 4.4595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.776589 |
|
||
| 7 1 | 1 2 | 9 | | 0.581799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.057560 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.064993 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.058276 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048112 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.049976 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.068735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.195154
|
||
|
||
Printed all double excitations greater than 0.043762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.058313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5630594491 15.3216270034
|
||
2 0.6132199169 16.6865627630
|
||
3 1.0541884637 28.6859273146
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -104.250910793295375
|
||
@@ 7 2 -104.200750325565451
|
||
@@ 7 3 -103.759781778762076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.9216 %
|
||
|
||
||T1||/||T2|| : 9.3579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.608059 |
|
||
| 7 1 | 1 2 | 9 | | 0.762899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.036600 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.025393 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.023369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2670 % / 1.1395 %
|
||
|
||
||T1||/||T2|| : 8.3726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.787433 |
|
||
| 7 1 | 1 2 | 9 | | -0.575882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025560 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | 0.024613 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.023756 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.040655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198589
|
||
|
||
|
||
Printed all double excitations greater than 0.023719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3536 % / 1.9421 %
|
||
|
||
||T1||/||T2|| : 6.5238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.224610 |
|
||
| 7 1 | 2 2 | 10 | | 0.947814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.043273 |
|
||
| 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.040315 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.069852 |
|
||
| 5 1 3 1 | 1 13 1 1 | 20 13 | (-) 3586 | -0.034561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.197691
|
||
|
||
|
||
Printed all double excitations greater than 0.030303
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.054188
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.563050 15.321364
|
||
2 0.613211 16.686307
|
||
3 1.054182 28.685762
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -103.759787865883013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.9216 %
|
||
|
||
||T1||/||T2|| : 9.3577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.608014 |
|
||
| 7 1 | 1 2 | 9 | | 0.762934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.036602 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.025394 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.023367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2670 % / 1.1395 %
|
||
|
||
||T1||/||T2|| : 8.3726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.787453 |
|
||
| 7 1 | 1 2 | 9 | | -0.575859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025559 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | 0.024612 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.023756 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.040656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198589
|
||
|
||
|
||
Printed all double excitations greater than 0.023719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3536 % / 1.9421 %
|
||
|
||
||T1||/||T2|| : 6.5238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 9 | | 0.224589 |
|
||
| 7 1 | 2 2 | 10 | | 0.947819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.043273 |
|
||
| 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.040315 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.069852 |
|
||
| 5 1 3 1 | 1 13 1 1 | 20 13 | (-) 3586 | -0.034561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.197691
|
||
|
||
|
||
Printed all double excitations greater than 0.030303
|
||
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= 0.613211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.562796 15.314453
|
||
2 0.613131 16.684151
|
||
|
||
Converged root to diff. 0.000079 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -104.200838944559464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2009 % / 0.8946 %
|
||
|
||
||T1||/||T2|| : 9.5017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.607848 |
|
||
| 7 1 | 1 2 | 9 | | 0.763295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.035507 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.024637 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.022832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198901
|
||
|
||
|
||
Printed all double excitations greater than 0.020933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2592 % / 1.1048 %
|
||
|
||
||T1||/||T2|| : 8.5039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.786153 |
|
||
| 7 1 | 1 2 | 9 | | -0.577868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025164 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | 0.023863 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.039574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198631
|
||
|
||
|
||
Printed all double excitations greater than 0.023358
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.562796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.562769 15.313715
|
||
|
||
Converged root to diff. 0.000027 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -104.251201551403810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2003 % / 0.8926 %
|
||
|
||
||T1||/||T2|| : 9.5130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 34 | | 0.607816 |
|
||
| 7 1 | 1 2 | 9 | | 0.763344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.035429 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.024589 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.022798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198904
|
||
|
||
|
||
Printed all double excitations greater than 0.020909
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.170228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1168697278 30.3915712748
|
||
2 1.1215263134 30.5182834160
|
||
3 1.1679535321 31.7816323006
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.697100514659567
|
||
@@ 8 2 -103.692443929012455
|
||
@@ 8 3 -103.646016710357586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6053 %
|
||
|
||
Double Excitation Contribution : 6.3947 %
|
||
|
||
||T1||/||T2|| : 3.8260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.663138 |
|
||
| 7 2 | 1 1 | 7 | | 0.663138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068461 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068461 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051850 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.051850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.193500
|
||
|
||
Printed all double excitations greater than 0.050575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2101 %
|
||
|
||
Double Excitation Contribution : 4.7899 %
|
||
|
||
||T1||/||T2|| : 4.4584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.671470 |
|
||
| 7 2 | 1 1 | 7 | | 0.671470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051898 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.049558 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.051898 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.049558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.195151
|
||
|
||
Printed all double excitations greater than 0.043772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0719 %
|
||
|
||
Double Excitation Contribution : 7.9281 %
|
||
|
||
||T1||/||T2|| : 3.4078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.950097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.126393 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.126393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.191908
|
||
|
||
Printed all double excitations greater than 0.056314
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.167954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.116867 30.391508
|
||
2 1.121523 30.518187
|
||
3 1.167957 31.781716
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -103.646013634825252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6054 %
|
||
|
||
Double Excitation Contribution : 6.3946 %
|
||
|
||
||T1||/||T2|| : 3.8260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.663141 |
|
||
| 7 2 | 1 1 | 7 | | 0.663141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068460 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068460 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051851 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.051851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.193500
|
||
|
||
Printed all double excitations greater than 0.050575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2101 %
|
||
|
||
Double Excitation Contribution : 4.7899 %
|
||
|
||
||T1||/||T2|| : 4.4584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.671470 |
|
||
| 7 2 | 1 1 | 7 | | 0.671470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051898 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.049558 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.051898 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.049558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.195151
|
||
|
||
Printed all double excitations greater than 0.043772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0718 %
|
||
|
||
Double Excitation Contribution : 7.9282 %
|
||
|
||
||T1||/||T2|| : 3.4078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.950101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.126394 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.126394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.191908
|
||
|
||
Printed all double excitations greater than 0.056314
|
||
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= 1.121523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.116876 30.391740
|
||
2 1.121512 30.517905
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -103.692457832733879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6411 %
|
||
|
||
Double Excitation Contribution : 6.3589 %
|
||
|
||
||T1||/||T2|| : 3.8375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.663269 |
|
||
| 7 2 | 1 1 | 7 | | 0.663269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068011 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068011 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051630 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.051630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.193537
|
||
|
||
Printed all double excitations greater than 0.050434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2316 %
|
||
|
||
Double Excitation Contribution : 4.7684 %
|
||
|
||
||T1||/||T2|| : 4.4689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.671539 |
|
||
| 7 2 | 1 1 | 7 | | 0.671539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051672 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.049362 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.051672 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.049362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.195173
|
||
|
||
Printed all double excitations greater than 0.043674
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.116876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.116876 30.391753
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -103.697093833413263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6433 %
|
||
|
||
Double Excitation Contribution : 6.3567 %
|
||
|
||
||T1||/||T2|| : 3.8382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.663281 |
|
||
| 7 2 | 1 1 | 7 | | 0.663281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068000 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068000 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.051612 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.051612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9458
|
||
|
||
Printed all single excitations greater than 0.193539
|
||
|
||
Printed all double excitations greater than 0.050425
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.156857
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0977731222 29.8719262049
|
||
2 1.1181560510 30.4265739092
|
||
3 1.1524786115 31.3605382906
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -103.716197120181164
|
||
@@ 8 2 -103.695814191475165
|
||
@@ 8 3 -103.661491630954941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3646 % / 1.0697 %
|
||
|
||
||T1||/||T2|| : 8.2899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.356729 |
|
||
| 6 3 | 1 1 | 15 | | 0.627659 |
|
||
| 7 2 | 1 1 | 7 | | 0.627659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004904 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.005371 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.005404 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.007506 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.005371 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010812 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007002 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.005404 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.007506 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.007826 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.006069 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005960 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009314 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006680 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.006262 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009706 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007404 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006562 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005378 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.009098 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005378 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.014075 |
|
||
| 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004935 |
|
||
| 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.009366 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.016784 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006093 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005510 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007568 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.013902 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.006394 |
|
||
| 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.006039 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.006069 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005960 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.006262 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009706 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007404 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006562 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009314 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006680 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.009098 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.014075 |
|
||
| 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004935 |
|
||
| 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.009366 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.016784 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006093 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007568 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005510 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.013902 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.006394 |
|
||
| 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.006039 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005023 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005429 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006488 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005549 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005966 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017791 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007676 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007466 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.019430 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.023595 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014375 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.018571 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015422 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006306 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007389 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007651 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009944 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008968 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010431 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004917 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.022976 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.012095 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005146 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.009467 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007056 |
|
||
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005716 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.007056 |
|
||
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005716 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005023 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005429 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006488 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005549 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005966 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010812 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015422 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006306 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007002 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007389 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.019430 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.023595 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.014375 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.018571 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017791 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007676 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007466 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.022976 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007651 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009944 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008968 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.010431 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004917 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.012095 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005146 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.009467 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.009525 |
|
||
| 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005372 |
|
||
| 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198561
|
||
|
||
|
||
Printed all double excitations greater than 0.004790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5705 % / 1.6832 %
|
||
|
||
||T1||/||T2|| : 6.5858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.679717 |
|
||
| 7 2 | 1 1 | 7 | | 0.679717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.038779 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.197734
|
||
|
||
|
||
Printed all double excitations greater than 0.030024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1868 % / 4.4699 %
|
||
|
||
||T1||/||T2|| : 4.5249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.905939 |
|
||
| 6 3 | 1 1 | 15 | | -0.251900 |
|
||
| 7 2 | 1 1 | 7 | | -0.251900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.101340 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.043683 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.055148 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.101340 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.043683 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.055148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.195288
|
||
|
||
|
||
Printed all double excitations greater than 0.043159
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.152479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.097761 29.871592
|
||
2 1.118143 30.426213
|
||
3 1.152480 31.360570
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -103.661490454320472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3646 % / 1.0697 %
|
||
|
||
||T1||/||T2|| : 8.2900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.356657 |
|
||
| 6 3 | 1 1 | 15 | | 0.627678 |
|
||
| 7 2 | 1 1 | 7 | | 0.627678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004903 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.005370 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.005403 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.007504 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.005370 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010812 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007002 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.005403 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.007504 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.007825 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.006069 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005961 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009315 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006680 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.006254 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009704 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007404 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006562 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005379 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.009098 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005379 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.014075 |
|
||
| 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004935 |
|
||
| 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.009363 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.016785 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006093 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005511 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007568 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.013898 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.006393 |
|
||
| 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.006039 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.006069 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005961 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.006254 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009704 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007404 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006562 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009315 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006680 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.009098 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.014075 |
|
||
| 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004935 |
|
||
| 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.009363 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.016785 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006093 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007568 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005511 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.013898 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.006393 |
|
||
| 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.006039 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005023 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005429 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006488 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005550 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005966 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017792 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007677 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007466 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.019431 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.023596 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014375 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.018572 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015422 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006306 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007390 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007651 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009944 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008968 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010431 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004918 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.022977 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.012095 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005146 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.009467 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007056 |
|
||
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005716 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.007056 |
|
||
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005716 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005023 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005429 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006488 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005550 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005966 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010812 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015422 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006306 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007002 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007390 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.019431 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.023596 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.014375 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.018572 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017792 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007677 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007466 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.022977 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007651 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009944 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008968 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.010431 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004918 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.012095 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005146 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.009467 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.009523 |
|
||
| 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005371 |
|
||
| 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198561
|
||
|
||
|
||
Printed all double excitations greater than 0.004790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5705 % / 1.6832 %
|
||
|
||
||T1||/||T2|| : 6.5858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.679717 |
|
||
| 7 2 | 1 1 | 7 | | 0.679717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.038779 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.197734
|
||
|
||
|
||
Printed all double excitations greater than 0.030024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1868 % / 4.4700 %
|
||
|
||
||T1||/||T2|| : 4.5249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.905969 |
|
||
| 6 3 | 1 1 | 15 | | -0.251848 |
|
||
| 7 2 | 1 1 | 7 | | -0.251848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.101340 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.043682 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.055150 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.101340 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.043682 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.055150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.195288
|
||
|
||
|
||
Printed all double excitations greater than 0.043159
|
||
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= 1.118143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.097751 29.871312
|
||
2 1.118171 30.426975
|
||
|
||
Converged root to diff. -0.000028 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -103.695799460491585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3629 % / 1.0661 %
|
||
|
||
||T1||/||T2|| : 8.3054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.356623 |
|
||
| 6 3 | 1 1 | 15 | | 0.627711 |
|
||
| 7 2 | 1 1 | 7 | | 0.627711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004896 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.005364 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.005400 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.007499 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.005364 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010783 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007003 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.005400 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.007499 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.007812 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.006049 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005956 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009307 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006680 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.006244 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009694 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007398 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006562 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005374 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.009085 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005374 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.014067 |
|
||
| 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004934 |
|
||
| 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.009323 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.016721 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006081 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005506 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007564 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.013851 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.006390 |
|
||
| 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.006013 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.006049 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005956 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.006244 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009694 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007398 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006562 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009307 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006680 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.009085 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.014067 |
|
||
| 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004934 |
|
||
| 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.009323 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.016721 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006081 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007564 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005506 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.013851 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.006390 |
|
||
| 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.006013 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005009 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005417 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006484 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005548 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005964 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017756 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007674 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007467 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.019352 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.023518 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014320 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.018512 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015386 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006304 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007390 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007646 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009937 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008967 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010431 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004920 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.022909 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.012076 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005143 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.009463 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007057 |
|
||
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005714 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.007057 |
|
||
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005714 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005009 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005417 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006484 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005548 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005964 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010783 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015386 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006304 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007003 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007390 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.019352 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.023518 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.014320 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.018512 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017756 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007674 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007467 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.022909 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007646 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009937 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008967 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.010431 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004920 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.012076 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005143 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.009463 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.009509 |
|
||
| 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005369 |
|
||
| 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198566
|
||
|
||
|
||
Printed all double excitations greater than 0.004782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5652 % / 1.6739 %
|
||
|
||
||T1||/||T2|| : 6.6076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | -0.679766 |
|
||
| 7 2 | 1 1 | 7 | | 0.679766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.038523 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.197748
|
||
|
||
|
||
Printed all double excitations greater than 0.029927
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.097751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.097744 29.871142
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -103.716225931029470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3621 % / 1.0644 %
|
||
|
||
||T1||/||T2|| : 8.3127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.356599 |
|
||
| 6 3 | 1 1 | 15 | | 0.627732 |
|
||
| 7 2 | 1 1 | 7 | | 0.627732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 5 3 1 2 | 41 6 | (-) 326 | 0.004894 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.005361 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (+) 671 | -0.005398 |
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.007498 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.005361 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010769 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006998 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (+) 855 | -0.005398 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.007498 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.007807 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.006041 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005954 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009301 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006679 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.006239 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009689 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007392 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006561 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005371 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.009078 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005371 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.014063 |
|
||
| 8 3 3 1 | 3 1 1 1 | 33 1 | (-) 1344 | 0.004934 |
|
||
| 8 3 3 1 | 2 1 1 2 | 32 8 | (-) 1623 | 0.009301 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.016698 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.006076 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005504 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.007561 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | 0.013826 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.006388 |
|
||
| 5 7 2 5 | 6 2 1 1 | 22 32 | (-) 2573 | 0.006000 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.006041 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005954 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.006239 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009689 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.007392 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006561 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009301 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006679 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.009078 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.014063 |
|
||
| 5 2 3 1 | 14 1 1 1 | 33 1 | (-) 2864 | 0.004934 |
|
||
| 5 2 3 1 | 13 1 1 2 | 32 8 | (-) 3143 | 0.009301 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.016698 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.006076 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.007561 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005504 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | 0.013826 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.006388 |
|
||
| 5 6 3 5 | 3 2 1 1 | 22 32 | (-) 4093 | 0.006000 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004999 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005406 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006480 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005542 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005959 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017735 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007669 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007464 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.019321 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.023486 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.014299 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.018488 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015368 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006299 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007387 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007640 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009931 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008963 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.010428 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004919 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.022882 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.012067 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005141 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.009460 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.007055 |
|
||
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.005716 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.007055 |
|
||
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.005716 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004999 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005406 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006480 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005542 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005959 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010769 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015368 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006299 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006998 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007387 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.019321 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.023486 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.014299 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.018488 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017735 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007669 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007464 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.022882 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.007640 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009931 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.008963 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.010428 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004919 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.012067 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005141 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.009460 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.009504 |
|
||
| 8 5 1 5 | 1 10 2 1 | 4 50 | (-) 5580 | -0.005367 |
|
||
| 8 5 1 5 | 2 10 2 1 | 5 50 | (-) 5581 | -0.004884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.004777
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -104.5016480920
|
||
Total MP2 energy: -104.7939585002
|
||
Total CC2 energy: -104.7950183588
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6416062 | 17.45899 | 140816.294 | 96.49 |
|
||
| ^1Ag | 2 | 0.6776371 | 18.43944 | 148724.153 | 97.21 |
|
||
| ^1Ag | 3 | 0.7634409 | 20.77428 | 167555.909 | 95.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5561653 | 15.13403 | 122064.180 | 99.40 |
|
||
| ^3Ag | 2 | 0.6449774 | 17.55073 | 141556.184 | 98.87 |
|
||
| ^3Ag | 3 | 0.7418633 | 20.18713 | 162820.184 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6020675 | 16.38309 | 132138.545 | 96.16 |
|
||
| ^1B3u | 2 | 0.6493827 | 17.67060 | 142523.026 | 97.28 |
|
||
| ^1B3u | 3 | 1.1266362 | 30.65733 | 247268.060 | 96.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5594807 | 15.22424 | 122791.817 | 99.32 |
|
||
| ^3B3u | 2 | 0.6080345 | 16.54546 | 133448.145 | 98.94 |
|
||
| ^3B3u | 3 | 1.0673736 | 29.04471 | 234261.432 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6020675 | 16.38309 | 132138.545 | 96.16 |
|
||
| ^1B2u | 2 | 0.6493827 | 17.67060 | 142523.026 | 97.28 |
|
||
| ^1B2u | 3 | 1.1266362 | 30.65733 | 247268.060 | 96.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5594807 | 15.22424 | 122791.817 | 99.32 |
|
||
| ^3B2u | 2 | 0.6080345 | 16.54546 | 133448.145 | 98.94 |
|
||
| ^3B2u | 3 | 1.0673736 | 29.04471 | 234261.432 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1113813 | 30.24222 | 243920.007 | 96.48 |
|
||
| ^1B1g | 2 | 1.1160101 | 30.36818 | 244935.894 | 96.57 |
|
||
| ^1B1g | 3 | 1.1599156 | 31.56291 | 254572.038 | 97.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0986850 | 29.89674 | 241133.492 | 98.84 |
|
||
| ^3B1g | 2 | 1.1171421 | 30.39898 | 245184.357 | 98.73 |
|
||
| ^3B1g | 3 | 1.1550964 | 31.43177 | 253514.346 | 99.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6287608 | 17.10945 | 137997.042 | 96.85 |
|
||
| ^1B1u | 2 | 0.6521900 | 17.74699 | 143139.159 | 95.88 |
|
||
| ^1B1u | 3 | 0.7604240 | 20.69219 | 166893.777 | 96.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5588571 | 15.20728 | 122654.962 | 99.51 |
|
||
| ^3B1u | 2 | 0.6484952 | 17.64645 | 142328.237 | 98.79 |
|
||
| ^3B1u | 3 | 0.7450412 | 20.27360 | 163517.646 | 99.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5884474 | 16.01247 | 129149.284 | 96.91 |
|
||
| ^1B2g | 2 | 0.6238996 | 16.97717 | 136930.125 | 96.79 |
|
||
| ^1B2g | 3 | 1.0939374 | 29.76755 | 240091.515 | 96.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5632278 | 15.32621 | 123614.216 | 99.23 |
|
||
| ^3B2g | 2 | 0.6138974 | 16.70500 | 134734.907 | 99.06 |
|
||
| ^3B2g | 3 | 1.0615503 | 28.88625 | 232983.355 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5884474 | 16.01247 | 129149.284 | 96.91 |
|
||
| ^1B3g | 2 | 0.6238996 | 16.97717 | 136930.125 | 96.79 |
|
||
| ^1B3g | 3 | 1.0939374 | 29.76755 | 240091.515 | 96.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5632278 | 15.32621 | 123614.216 | 99.23 |
|
||
| ^3B3g | 2 | 0.6138974 | 16.70500 | 134734.907 | 99.06 |
|
||
| ^3B3g | 3 | 1.0615503 | 28.88625 | 232983.356 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.1207389 | 30.49686 | 245973.760 | 96.51 |
|
||
| ^1Au | 2 | 1.1221205 | 30.53445 | 246276.988 | 96.72 |
|
||
| ^1Au | 3 | 1.1774981 | 32.04135 | 258430.959 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.0976352 | 29.86817 | 240903.088 | 99.00 |
|
||
| ^3Au | 2 | 1.1228965 | 30.55557 | 246447.284 | 98.74 |
|
||
| ^3Au | 3 | 1.1634671 | 31.65955 | 255351.503 | 99.35 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -104.1534121093
|
||
2 ^1Ag -104.1173812517
|
||
3 ^1Ag -104.0315774548
|
||
1 ^3Ag -104.2388530283
|
||
2 ^3Ag -104.1500409224
|
||
3 ^3Ag -104.0531550088
|
||
1 ^1B3u -104.1929508447
|
||
2 ^1B3u -104.1456356629
|
||
3 ^1B3u -103.6683821691
|
||
1 ^3B3u -104.2355376673
|
||
2 ^3B3u -104.1869838637
|
||
3 ^3B3u -103.7276447284
|
||
1 ^1B2u -104.1929508446
|
||
2 ^1B2u -104.1456356628
|
||
3 ^1B2u -103.6683821694
|
||
1 ^3B2u -104.2355376672
|
||
2 ^3B2u -104.1869838636
|
||
3 ^3B2u -103.7276447283
|
||
1 ^1B1g -103.6836370196
|
||
2 ^1B1g -103.6790082980
|
||
3 ^1B1g -103.6351027966
|
||
1 ^3B1g -103.6963333163
|
||
2 ^3B1g -103.6778762175
|
||
3 ^3B1g -103.6399219958
|
||
1 ^1B1u -104.1662575663
|
||
2 ^1B1u -104.1428283563
|
||
3 ^1B1u -104.0345943533
|
||
1 ^3B1u -104.2361612257
|
||
2 ^3B1u -104.1465231887
|
||
3 ^3B1u -104.0499771378
|
||
1 ^1B2g -104.2065709201
|
||
2 ^1B2g -104.1711187976
|
||
3 ^1B2g -103.7010809169
|
||
1 ^3B2g -104.2317905435
|
||
2 ^3B2g -104.1811209481
|
||
3 ^3B2g -103.7334680732
|
||
1 ^1B3g -104.2065709200
|
||
2 ^1B3g -104.1711187976
|
||
3 ^1B3g -103.7010809167
|
||
1 ^3B3g -104.2317905434
|
||
2 ^3B3g -104.1811209480
|
||
3 ^3B3g -103.7334680730
|
||
1 ^1Au -103.6742794339
|
||
2 ^1Au -103.6728978247
|
||
3 ^1Au -103.6175202576
|
||
1 ^3Au -103.6973831144
|
||
2 ^3Au -103.6721218996
|
||
3 ^3Au -103.6315512924
|
||
|
||
|
||
Total SCF energy: -104.5016480920
|
||
Total RSTAR energy: -104.7950183588
|
||
Total CCSD energy: -104.8068569304
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6427585 | 17.49035 | 141069.174 | 96.01 |
|
||
| ^1Ag | 2 | 0.6761417 | 18.39875 | 148395.940 | 96.29 |
|
||
| ^1Ag | 3 | 0.7653676 | 20.82671 | 167978.775 | 95.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5556973 | 15.12129 | 121961.452 | 99.32 |
|
||
| ^3Ag | 2 | 0.6459179 | 17.57632 | 141762.593 | 98.73 |
|
||
| ^3Ag | 3 | 0.7432285 | 20.22428 | 163119.795 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6007233 | 16.34651 | 131843.513 | 95.47 |
|
||
| ^1B3u | 2 | 0.6483595 | 17.64276 | 142298.457 | 96.46 |
|
||
| ^1B3u | 3 | 1.1235530 | 30.57343 | 246591.369 | 94.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5575765 | 15.17243 | 122373.888 | 99.15 |
|
||
| ^3B3u | 2 | 0.6077253 | 16.53705 | 133380.294 | 98.81 |
|
||
| ^3B3u | 3 | 1.0633876 | 28.93625 | 233386.604 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6007233 | 16.34651 | 131843.513 | 95.47 |
|
||
| ^1B2u | 2 | 0.6483595 | 17.64276 | 142298.457 | 96.46 |
|
||
| ^1B2u | 3 | 1.1235530 | 30.57343 | 246591.369 | 94.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5575765 | 15.17243 | 122373.888 | 99.15 |
|
||
| ^3B2u | 2 | 0.6077253 | 16.53705 | 133380.294 | 98.81 |
|
||
| ^3B2u | 3 | 1.0633876 | 28.93625 | 233386.604 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1092979 | 30.18553 | 243462.749 | 95.74 |
|
||
| ^1B1g | 2 | 1.1128776 | 30.28294 | 244248.391 | 95.69 |
|
||
| ^1B1g | 3 | 1.1498942 | 31.29021 | 252372.605 | 95.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0959198 | 29.82150 | 240526.601 | 98.66 |
|
||
| ^3B1g | 2 | 1.1140639 | 30.31522 | 244508.761 | 98.53 |
|
||
| ^3B1g | 3 | 1.1468535 | 31.20747 | 251705.257 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6259026 | 17.03168 | 137369.746 | 95.61 |
|
||
| ^1B1u | 2 | 0.6539736 | 17.79553 | 143530.624 | 95.26 |
|
||
| ^1B1u | 3 | 0.7603121 | 20.68914 | 166869.212 | 96.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5585125 | 15.19790 | 122579.335 | 99.41 |
|
||
| ^3B1u | 2 | 0.6495974 | 17.67645 | 142570.154 | 98.69 |
|
||
| ^3B1u | 3 | 0.7457535 | 20.29299 | 163673.982 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5859289 | 15.94394 | 128596.538 | 95.99 |
|
||
| ^1B2g | 2 | 0.6244867 | 16.99315 | 137058.982 | 96.22 |
|
||
| ^1B2g | 3 | 1.0921466 | 29.71882 | 239698.475 | 95.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5620021 | 15.29286 | 123345.209 | 99.10 |
|
||
| ^3B2g | 2 | 0.6130821 | 16.68281 | 134555.961 | 98.89 |
|
||
| ^3B2g | 3 | 1.0583129 | 28.79816 | 232272.821 | 98.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5859289 | 15.94394 | 128596.538 | 95.99 |
|
||
| ^1B3g | 2 | 0.6244867 | 16.99315 | 137058.982 | 96.22 |
|
||
| ^1B3g | 3 | 1.0921466 | 29.71882 | 239698.475 | 95.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5620021 | 15.29286 | 123345.209 | 99.10 |
|
||
| ^3B3g | 2 | 0.6130821 | 16.68281 | 134555.961 | 98.89 |
|
||
| ^3B3g | 3 | 1.0583129 | 28.79816 | 232272.821 | 98.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.1187291 | 30.44217 | 245532.665 | 95.40 |
|
||
| ^1Au | 2 | 1.1226439 | 30.54870 | 246391.862 | 96.34 |
|
||
| ^1Au | 3 | 1.1702282 | 31.84353 | 256835.400 | 95.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.0977303 | 29.87076 | 240923.946 | 98.95 |
|
||
| ^3Au | 2 | 1.1204358 | 30.48861 | 245907.236 | 98.49 |
|
||
| ^3Au | 3 | 1.1568566 | 31.47967 | 253900.683 | 98.74 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -104.1640984723
|
||
2 ^1Ag -104.1307152708
|
||
3 ^1Ag -104.0414893075
|
||
1 ^3Ag -104.2511596622
|
||
2 ^3Ag -104.1609390227
|
||
3 ^3Ag -104.0636284502
|
||
1 ^1B3u -104.2061336778
|
||
2 ^1B3u -104.1584974470
|
||
3 ^1B3u -103.6833039736
|
||
1 ^3B3u -104.2492804674
|
||
2 ^3B3u -104.1991315907
|
||
3 ^3B3u -103.7434693072
|
||
1 ^1B2u -104.2061336777
|
||
2 ^1B2u -104.1584974470
|
||
3 ^1B2u -103.6833039735
|
||
1 ^3B2u -104.2492804674
|
||
2 ^3B2u -104.1991315907
|
||
3 ^3B2u -103.7434693072
|
||
1 ^1B1g -103.6975590132
|
||
2 ^1B1g -103.6939793665
|
||
3 ^1B1g -103.6569627237
|
||
1 ^3B1g -103.7109370879
|
||
2 ^3B1g -103.6927930327
|
||
3 ^3B1g -103.6600033863
|
||
1 ^1B1u -104.1809543086
|
||
2 ^1B1u -104.1528832843
|
||
3 ^1B1u -104.0465448524
|
||
1 ^3B1u -104.2483443811
|
||
2 ^3B1u -104.1572595054
|
||
3 ^3B1u -104.0611033913
|
||
1 ^1B2g -104.2209279855
|
||
2 ^1B2g -104.1823702531
|
||
3 ^1B2g -103.7147103089
|
||
1 ^3B2g -104.2448548029
|
||
2 ^3B2g -104.1937748547
|
||
3 ^3B2g -103.7485440802
|
||
1 ^1B3g -104.2209279854
|
||
2 ^1B3g -104.1823702531
|
||
3 ^1B3g -103.7147103088
|
||
1 ^3B3g -104.2448548029
|
||
2 ^3B3g -104.1937748546
|
||
3 ^3B3g -103.7485440801
|
||
1 ^1Au -103.6881277830
|
||
2 ^1Au -103.6842129926
|
||
3 ^1Au -103.6366287335
|
||
1 ^3Au -103.7091266498
|
||
2 ^3Au -103.6864211099
|
||
3 ^3Au -103.6500002888
|
||
|
||
|
||
Total SCF energy: -104.5016480920
|
||
Total RSTAR energy: -104.8068569304
|
||
Total CC3 energy: -104.8139702424
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6408024 | 17.43712 | 140639.864 | 94.97 |
|
||
| ^1Ag | 2 | 0.6755177 | 18.38177 | 148258.996 | 95.57 |
|
||
| ^1Ag | 3 | 0.7631842 | 20.76730 | 167499.563 | 93.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5564449 | 15.14164 | 122125.535 | 99.17 |
|
||
| ^3Ag | 2 | 0.6455503 | 17.56632 | 141681.918 | 98.40 |
|
||
| ^3Ag | 3 | 0.7422176 | 20.19677 | 162897.943 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5996796 | 16.31811 | 131614.463 | 94.33 |
|
||
| ^1B3u | 2 | 0.6487574 | 17.65359 | 142385.798 | 95.76 |
|
||
| ^1B3u | 3 | 1.1209226 | 30.50185 | 246014.067 | 92.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5587985 | 15.20568 | 122642.083 | 98.98 |
|
||
| ^3B3u | 2 | 0.6073594 | 16.52709 | 133299.980 | 98.51 |
|
||
| ^3B3u | 3 | 1.0605718 | 28.85963 | 232768.612 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5996796 | 16.31811 | 131614.463 | 94.33 |
|
||
| ^1B2u | 2 | 0.6487574 | 17.65359 | 142385.798 | 95.76 |
|
||
| ^1B2u | 3 | 1.1209226 | 30.50185 | 246014.067 | 92.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5587985 | 15.20568 | 122642.083 | 98.98 |
|
||
| ^3B2u | 2 | 0.6073594 | 16.52709 | 133299.980 | 98.51 |
|
||
| ^3B2u | 3 | 1.0605718 | 28.85963 | 232768.612 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.1074924 | 30.13640 | 243066.483 | 94.31 |
|
||
| ^1B1g | 2 | 1.1113051 | 30.24015 | 243903.278 | 94.20 |
|
||
| ^1B1g | 3 | 1.1459373 | 31.18254 | 251504.163 | 90.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0948394 | 29.79210 | 240289.475 | 98.14 |
|
||
| ^3B1g | 2 | 1.1122542 | 30.26598 | 244111.583 | 97.94 |
|
||
| ^3B1g | 3 | 1.1453798 | 31.16737 | 251381.808 | 97.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6248170 | 17.00214 | 137131.479 | 94.79 |
|
||
| ^1B1u | 2 | 0.6524213 | 17.75329 | 143189.922 | 94.05 |
|
||
| ^1B1u | 3 | 0.7600579 | 20.68223 | 166813.435 | 95.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5595040 | 15.22488 | 122796.942 | 99.30 |
|
||
| ^3B1u | 2 | 0.6491235 | 17.66355 | 142466.143 | 98.33 |
|
||
| ^3B1u | 3 | 0.7456889 | 20.29123 | 163659.799 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5860708 | 15.94780 | 128627.672 | 95.21 |
|
||
| ^1B2g | 2 | 0.6240039 | 16.98001 | 136953.014 | 95.29 |
|
||
| ^1B2g | 3 | 1.0881323 | 29.60959 | 238817.430 | 93.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5627687 | 15.31372 | 123513.450 | 98.91 |
|
||
| ^3B2g | 2 | 0.6131313 | 16.68415 | 134566.764 | 98.64 |
|
||
| ^3B2g | 3 | 1.0541824 | 28.68576 | 231366.286 | 97.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5860708 | 15.94780 | 128627.672 | 95.21 |
|
||
| ^1B3g | 2 | 0.6240039 | 16.98001 | 136953.014 | 95.29 |
|
||
| ^1B3g | 3 | 1.0881323 | 29.60959 | 238817.430 | 93.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5627687 | 15.31372 | 123513.450 | 98.91 |
|
||
| ^3B3g | 2 | 0.6131313 | 16.68415 | 134566.764 | 98.64 |
|
||
| ^3B3g | 3 | 1.0541824 | 28.68576 | 231366.286 | 97.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.1168764 | 30.39175 | 245126.036 | 93.64 |
|
||
| ^1Au | 2 | 1.1215124 | 30.51791 | 246143.520 | 95.23 |
|
||
| ^1Au | 3 | 1.1679566 | 31.78172 | 256336.844 | 92.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.0977443 | 29.87114 | 240927.026 | 98.57 |
|
||
| ^3Au | 2 | 1.1181708 | 30.42697 | 245410.118 | 97.76 |
|
||
| ^3Au | 3 | 1.1524798 | 31.36057 | 252940.074 | 95.34 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -104.1731678684
|
||
2 ^1Ag -104.1384525454
|
||
3 ^1Ag -104.0507860730
|
||
1 ^3Ag -104.2575253550
|
||
2 ^3Ag -104.1684199201
|
||
3 ^3Ag -104.0717525939
|
||
1 ^1B3u -104.2142906216
|
||
2 ^1B3u -104.1652128065
|
||
3 ^1B3u -103.6930476650
|
||
1 ^3B3u -104.2551717919
|
||
2 ^3B3u -104.2066108380
|
||
3 ^3B3u -103.7533983999
|
||
1 ^1B2u -104.2142906216
|
||
2 ^1B2u -104.1652128065
|
||
3 ^1B2u -103.6930476650
|
||
1 ^3B2u -104.2551717919
|
||
2 ^3B2u -104.2066108380
|
||
3 ^3B2u -103.7533983999
|
||
1 ^1B1g -103.7064778454
|
||
2 ^1B1g -103.7026651289
|
||
3 ^1B1g -103.6680329489
|
||
1 ^3B1g -103.7191308273
|
||
2 ^3B1g -103.7017160207
|
||
3 ^3B1g -103.6685904388
|
||
1 ^1B1u -104.1891532434
|
||
2 ^1B1u -104.1615489461
|
||
3 ^1B1u -104.0539122998
|
||
1 ^3B1u -104.2544662001
|
||
2 ^3B1u -104.1648467248
|
||
3 ^3B1u -104.0682813237
|
||
1 ^1B2g -104.2278994426
|
||
2 ^1B2g -104.1899663888
|
||
3 ^1B2g -103.7258379569
|
||
1 ^3B2g -104.2512015514
|
||
2 ^3B2g -104.2008389446
|
||
3 ^3B2g -103.7597878659
|
||
1 ^1B3g -104.2278994426
|
||
2 ^1B3g -104.1899663888
|
||
3 ^1B3g -103.7258379569
|
||
1 ^3B3g -104.2512015514
|
||
2 ^3B3g -104.2008389446
|
||
3 ^3B3g -103.7597878659
|
||
1 ^1Au -103.6970938334
|
||
2 ^1Au -103.6924578327
|
||
3 ^1Au -103.6460136348
|
||
1 ^3Au -103.7162259310
|
||
2 ^3Au -103.6957994605
|
||
3 ^3Au -103.6614904543
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 4907.341 1057.248
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:27 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 21 minutes 48 seconds
|
||
Total wall time used in DALTON: 17 minutes 37 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:27 2019
|
||
Host name : nazare020.cluster
|