11064 lines
559 KiB
Plaintext
11064 lines
559 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 Jan 22 19:10:04 2020
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Host name : nazare092.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
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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
|
||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| 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
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
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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|
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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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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
|
||
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||
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Content of the .mol file
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||
----------------------------
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BASIS
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cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 1.800
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
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|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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||
|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/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: 1.00000
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Number of symmetry independent centers: 1
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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 = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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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 = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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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: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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17 : 0.00000000 0.00000000 0.05042392 Isotope 1
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1 : 0.00000000 0.00000000 -1.74957608 Isotope 1
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|
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The following elements were found: X Y
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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||
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
|
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* Group multiplication table
|
||
|
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| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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Oyz | Oyz Oxz C2z E
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||
|
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* Character table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
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||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
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||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
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||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7495760837
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0504239163
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.888777 0.000000 1.000000 0.000000
|
||
IC 0.888777 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 568623.06 MHz ( 18.967224 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 9.444444444444 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -0.89236951 -2.26817690 -7.56582375
|
||
|
||
|
||
Time used in DERHAM is 0.13 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 2.06 seconds
|
||
Total CPU time used in HERMIT: 2.41 seconds
|
||
Total wall time used in HERMIT: 0.62 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884616 -10.699109 -8.074438 -2.579658 -0.679982
|
||
-0.259870 -0.222224 -0.060692 -0.015559
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:04 2020
|
||
Host name : nazare092.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/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 EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 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
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.85 seconds
|
||
WALL time used in FORMSUP is 0.27 seconds
|
||
@ 1 -459.800680782 2.09D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.002037
|
||
@ MULPOP H 0.12; Cl -0.12;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -459.980556493 4.50D-01 -1.80D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.996705
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -459.991287032 1.12D-01 -1.07D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.998147
|
||
@ MULPOP H 0.26; Cl -0.26;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -459.992387439 2.66D-02 -1.10D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.997829
|
||
@ MULPOP H 0.27; Cl -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -459.992477250 3.53D-03 -8.98D-05 5 2 2 0
|
||
Virial theorem: -V/T = 1.997851
|
||
@ MULPOP H 0.28; Cl -0.28;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -459.992478949 4.63D-04 -1.70D-06 5 2 2 0
|
||
Virial theorem: -V/T = 1.997854
|
||
@ MULPOP H 0.28; Cl -0.28;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -459.992478975 4.48D-05 -2.63D-08 5 2 2 0
|
||
Virial theorem: -V/T = 1.997853
|
||
@ MULPOP H 0.28; Cl -0.28;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -459.992478976 1.28D-05 -2.66D-10 5 2 2 0
|
||
Virial theorem: -V/T = 1.997854
|
||
@ MULPOP H 0.28; Cl -0.28;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -459.992478976 4.34D-06 -2.52D-11 5 2 2 0
|
||
Virial theorem: -V/T = 1.997854
|
||
@ MULPOP H 0.28; Cl -0.28;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -459.992478976 7.64D-07 -2.90D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -459.992478975631 7.64D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.82285394 -10.56400414 -8.03399231 -1.20557050 -0.68810278
|
||
0.12277803 0.24104552 0.28668755 0.47733642 0.51090955
|
||
0.73977285 0.93434169 1.01964116 1.16809724 1.46654292
|
||
1.52292826 1.64177549 1.69156557 2.13891595 2.29253391
|
||
2.45723409 2.53636637 2.88801535 3.28282629 3.93105831
|
||
|
||
2 B1 -8.02722618 -0.48587927 0.29565632 0.45258483 0.86461933
|
||
1.13071475 1.37154049 1.54990239 1.78797564 2.24631380
|
||
2.32199838 3.34389851 3.87165441 3.89524720 4.28749951
|
||
4.40921154 4.87901494 5.42157983 6.37886419 6.54221439
|
||
8.24612315 8.85337696
|
||
|
||
3 B2 -8.02722618 -0.48587927 0.29565632 0.45258483 0.86461933
|
||
1.13071475 1.37154049 1.54990239 1.78797564 2.24631380
|
||
2.32199838 3.34389851 3.87165441 3.89524720 4.28749951
|
||
4.40921154 4.87901494 5.42157983 6.37886419 6.54221439
|
||
8.24612315 8.85337696
|
||
|
||
4 A2 0.51090955 1.46654292 1.52292826 2.53636637 3.93105831
|
||
4.00385102 4.23505565 4.42082473 7.70924322 8.29268924
|
||
8.71764218
|
||
|
||
E(LUMO) : 0.12277803 au (symmetry 1)
|
||
- E(HOMO) : -0.48587927 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.60865730 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.438 0.415
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -459.992478975631
|
||
@ Nuclear repulsion: 9.444444444444
|
||
@ Electronic energy: -469.436923420076
|
||
|
||
@ Final gradient norm: 0.000000763973
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:05 2020
|
||
Host name : nazare092.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0001 -0.0047 -0.0152 0.7560 -0.7685 0.0983 -0.0922
|
||
2 H :s 0.0006 0.0013 0.0056 -0.0612 0.0615 0.3433 0.4462
|
||
3 H :s 0.0003 0.0032 0.0144 -0.3164 0.3042 0.9699 -2.8308
|
||
4 H :s 0.0000 0.0019 0.0041 -0.2165 0.2093 3.6513 -0.2409
|
||
5 H :pz -0.0002 -0.0009 0.0002 0.0173 -0.0138 0.0516 -0.0794
|
||
6 H :pz 0.0010 0.0015 -0.0024 -0.0079 0.0128 -0.1047 0.4461
|
||
7 H :pz 0.0001 0.0003 0.0018 0.0014 0.0369 0.7884 -0.4595
|
||
10 H :dzz 0.0000 -0.0002 -0.0004 0.0036 -0.0027 0.0115 0.0061
|
||
11 H :dxx 0.0000 0.0001 -0.0001 0.0002 0.0041 0.0649 0.0946
|
||
12 H :dyy 0.0000 0.0001 -0.0001 0.0002 0.0041 0.0649 0.0946
|
||
13 H :dzz 0.0001 0.0002 -0.0004 0.0006 0.0065 0.1378 0.1577
|
||
14 H :fxxz -0.0001 -0.0001 0.0004 0.0023 -0.0015 0.0190 -0.0213
|
||
15 H :fyyz -0.0001 -0.0001 0.0004 0.0023 -0.0015 0.0190 -0.0213
|
||
16 H :fzzz -0.0001 -0.0002 0.0002 0.0026 -0.0019 0.0288 -0.0240
|
||
17 Cl :s 1.0001 -0.0002 -0.0000 -0.0001 0.0003 -0.0011 -0.0036
|
||
18 Cl :s 0.0019 -1.0061 0.0033 -0.0115 0.0094 -0.0278 -0.0559
|
||
19 Cl :s 0.0050 -0.0202 -0.0062 0.8679 0.4030 -0.3038 0.0156
|
||
20 Cl :s 0.0009 0.0092 -0.0009 0.0318 -0.0212 0.7593 0.7611
|
||
21 Cl :s -0.0033 -0.0171 -0.0022 -0.0587 -0.0576 -0.3941 0.4029
|
||
22 Cl :s -0.0012 0.0016 0.0034 -0.0900 0.2157 -6.1433 -1.6305
|
||
23 Cl :pz -0.0030 -0.0027 0.9889 0.0138 -0.0160 -0.1398 0.2855
|
||
24 Cl :pz -0.0100 -0.0218 -0.0336 -0.2334 0.8110 -0.3426 1.1701
|
||
25 Cl :pz 0.0061 0.0149 0.0204 -0.0062 0.0149 0.8817 -2.1225
|
||
26 Cl :pz 0.0058 0.0131 0.0320 0.0598 -0.0096 -0.5732 5.0263
|
||
27 Cl :pz 0.0023 0.0052 0.0069 0.0489 -0.0907 1.6107 -2.5787
|
||
28 Cl :dxx -0.0005 0.0035 0.0008 -0.0100 0.0187 0.0127 0.0606
|
||
29 Cl :dyy -0.0005 0.0035 0.0008 -0.0100 0.0187 0.0127 0.0606
|
||
30 Cl :dzz -0.0005 0.0011 -0.0012 0.0272 -0.0428 0.0170 -0.0228
|
||
31 Cl :dxx 0.0001 -0.0012 -0.0004 0.0182 -0.0237 0.1311 0.0807
|
||
32 Cl :dyy 0.0001 -0.0012 -0.0004 0.0182 -0.0237 0.1311 0.0807
|
||
33 Cl :dzz -0.0001 0.0053 0.0038 -0.0287 0.0468 -0.0197 0.0510
|
||
34 Cl :dxx -0.0000 0.0016 -0.0004 0.0061 -0.0061 0.5721 0.5072
|
||
35 Cl :dyy -0.0000 0.0016 -0.0004 0.0061 -0.0061 0.5721 0.5072
|
||
36 Cl :dzz -0.0001 0.0012 -0.0016 0.0175 -0.0550 0.2315 0.7565
|
||
37 Cl :fxxz -0.0002 -0.0008 -0.0017 0.0022 -0.0032 0.0026 -0.0346
|
||
38 Cl :fyyz -0.0002 -0.0008 -0.0017 0.0022 -0.0032 0.0026 -0.0346
|
||
39 Cl :fzzz -0.0002 -0.0008 -0.0011 -0.0017 0.0020 0.0125 -0.0095
|
||
40 Cl :fxxz -0.0001 -0.0003 -0.0017 -0.0004 -0.0038 0.1650 -0.6794
|
||
41 Cl :fyyz -0.0001 -0.0003 -0.0017 -0.0004 -0.0038 0.1650 -0.6794
|
||
42 Cl :fzzz -0.0001 -0.0002 -0.0014 -0.0041 0.0054 0.2129 -0.6809
|
||
43 Cl :g500 -0.0000 0.0006 0.0001 -0.0018 0.0034 0.0035 0.0149
|
||
44 Cl :g500 -0.0001 0.0012 0.0002 -0.0035 0.0068 0.0069 0.0298
|
||
45 Cl :g500 -0.0001 0.0005 -0.0002 0.0031 -0.0043 0.0170 0.0114
|
||
46 Cl :g500 -0.0000 0.0006 0.0001 -0.0018 0.0034 0.0035 0.0149
|
||
47 Cl :g500 -0.0001 0.0005 -0.0002 0.0031 -0.0043 0.0170 0.0114
|
||
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0056 -0.0086 0.0104 -0.0061
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s -0.1563 0.1887 -0.0000 -0.8422 -0.4678 -1.6790 -0.6004
|
||
2 H :s 0.6908 -0.5605 -0.0000 -0.1011 -2.8002 -4.2466 -3.5843
|
||
3 H :s 2.2091 -4.3442 -0.0000 7.1169 -17.2640 -3.7026 -25.5742
|
||
4 H :s -2.4823 -4.9662 0.0000 0.0641 1.1581 0.7046 -3.7538
|
||
5 H :pz -0.0270 -0.1080 -0.0000 -0.5290 0.3328 0.7743 0.2443
|
||
6 H :pz 0.3833 0.2515 -0.0000 1.6977 -2.3242 -4.1937 -2.1684
|
||
7 H :pz 1.2135 -2.2830 -0.0000 -0.6931 -5.7658 -0.6606 -10.4680
|
||
8 H :dxx 0.0049 -0.0013 -0.0021 -0.0090 -0.0050 -0.0169 -0.0041
|
||
9 H :dyy 0.0049 -0.0013 0.0021 -0.0090 -0.0050 -0.0169 -0.0041
|
||
10 H :dzz 0.0109 -0.0191 0.0000 -0.0245 -0.0346 -0.0477 -0.0502
|
||
11 H :dxx 0.0811 -0.0926 0.0058 -0.0866 -0.2397 -0.6395 -0.3133
|
||
12 H :dyy 0.0811 -0.0926 -0.0058 -0.0866 -0.2397 -0.6395 -0.3133
|
||
13 H :dzz 0.2261 -0.1864 0.0000 -0.3780 -0.6957 -0.8591 -1.0094
|
||
14 H :fxxz -0.0060 -0.0301 -0.0008 -0.1892 0.1154 0.2598 0.0919
|
||
15 H :fyyz -0.0060 -0.0301 0.0008 -0.1892 0.1154 0.2598 0.0919
|
||
16 H :fzzz 0.0010 -0.0512 -0.0000 -0.2193 0.1017 0.2848 0.0486
|
||
17 Cl :s 0.0124 0.0080 0.0000 -0.0052 -0.0244 0.0000 0.0213
|
||
18 Cl :s 0.2167 0.1352 0.0000 -0.0962 -0.4664 -0.0011 0.4212
|
||
19 Cl :s 0.4367 0.0514 0.0000 -0.3621 -1.7311 0.0814 1.6283
|
||
20 Cl :s -4.1569 -4.5192 -0.0000 3.3453 7.5151 -0.7486 -13.1811
|
||
21 Cl :s -2.2539 3.5085 0.0000 -4.2535 6.3371 6.7666 32.5190
|
||
22 Cl :s 16.1252 18.2121 0.0000 -6.0505 -15.6515 -0.7221 21.3914
|
||
23 Cl :pz 0.0012 0.4227 -0.0000 0.0381 -0.0436 -0.8244 0.0581
|
||
24 Cl :pz -0.2665 1.8812 -0.0000 0.3170 -0.5892 -2.5986 -0.2053
|
||
25 Cl :pz 0.0636 -2.7648 0.0000 -0.1304 -0.7711 6.8959 -1.8816
|
||
26 Cl :pz 2.2865 3.1520 -0.0000 0.6763 -9.7772 -24.1950 -12.6885
|
||
27 Cl :pz -1.1930 -3.9548 0.0000 1.6186 -0.4686 1.8547 -3.3701
|
||
28 Cl :dxx -0.0838 -0.1252 -0.0687 0.1126 0.2541 0.0285 -0.1872
|
||
29 Cl :dyy -0.0838 -0.1252 0.0687 0.1126 0.2541 0.0285 -0.1872
|
||
30 Cl :dzz -0.1925 -0.0271 0.0000 -0.0812 0.1688 -0.0657 -0.3276
|
||
31 Cl :dxx -0.5622 -0.6317 -0.0504 0.3603 0.8728 -0.2453 -2.0545
|
||
32 Cl :dyy -0.5622 -0.6317 0.0504 0.3603 0.8728 -0.2453 -2.0545
|
||
33 Cl :dzz -0.7067 -0.5145 -0.0000 0.9235 1.8554 0.7163 -0.6548
|
||
34 Cl :dxx -2.3733 -2.3894 -0.4882 1.2342 3.7233 -0.2518 -3.3646
|
||
35 Cl :dyy -2.3733 -2.3894 0.4882 1.2342 3.7233 -0.2518 -3.3646
|
||
36 Cl :dzz -3.0019 -1.0376 0.0000 -0.5970 7.1421 2.4813 1.5290
|
||
37 Cl :fxxz -0.0084 -0.0219 -0.0007 0.0281 -0.0026 0.0811 -0.0016
|
||
38 Cl :fyyz -0.0084 -0.0219 0.0007 0.0281 -0.0026 0.0811 -0.0016
|
||
39 Cl :fzzz 0.0201 -0.0267 -0.0000 -0.0206 -0.0767 0.0094 -0.1000
|
||
40 Cl :fxxz -0.1036 -0.6452 0.0114 0.0562 0.1460 2.5379 -0.0560
|
||
41 Cl :fyyz -0.1036 -0.6452 -0.0114 0.0562 0.1460 2.5379 -0.0560
|
||
42 Cl :fzzz -0.0012 -0.7824 0.0000 0.2799 -0.3933 1.9485 -0.6732
|
||
43 Cl :g500 -0.0254 -0.0305 0.0081 0.0258 0.0659 0.0040 -0.0610
|
||
44 Cl :g500 -0.0508 -0.0611 -0.0000 0.0517 0.1317 0.0079 -0.1220
|
||
45 Cl :g500 -0.0634 -0.0660 0.0057 0.0106 0.0876 -0.0296 -0.1928
|
||
46 Cl :g500 -0.0254 -0.0305 -0.0081 0.0258 0.0659 0.0040 -0.0610
|
||
47 Cl :g500 -0.0634 -0.0660 -0.0057 0.0106 0.0876 -0.0296 -0.1928
|
||
48 Cl :g500 -0.0485 -0.0270 0.0000 -0.0351 0.0712 0.0278 -0.0800
|
||
|
||
Orbital 15
|
||
11 H :dxx -0.0433
|
||
12 H :dyy 0.0433
|
||
28 Cl :dxx -0.4542
|
||
29 Cl :dyy 0.4542
|
||
31 Cl :dxx 0.7910
|
||
32 Cl :dyy -0.7910
|
||
34 Cl :dxx 0.5200
|
||
35 Cl :dyy -0.5200
|
||
40 Cl :fxxz 0.0272
|
||
41 Cl :fyyz -0.0272
|
||
43 Cl :g500 -0.1476
|
||
45 Cl :g500 -0.1451
|
||
46 Cl :g500 0.1476
|
||
47 Cl :g500 0.1451
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px 0.0002 -0.0103 -0.0974 -0.3721 -0.5298 0.1895 -0.8624
|
||
2 H :px -0.0005 0.0040 0.4025 1.2699 1.7480 -0.9648 3.2433
|
||
3 H :px -0.0001 -0.0268 -0.0407 -0.8935 -3.6238 -0.9990 -0.3103
|
||
4 H :dxz 0.0001 -0.0020 0.0005 -0.0046 0.0111 -0.0037 -0.0002
|
||
5 H :dxz -0.0003 -0.0030 0.0808 -0.0719 -0.5091 -0.4488 0.0053
|
||
6 H :fxxx 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333
|
||
7 H :fxyy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333
|
||
8 H :fxzz 0.0000 -0.0023 -0.0306 -0.1467 -0.2464 0.0382 -0.3310
|
||
9 Cl :px 0.9941 0.0072 -1.1355 0.1999 0.0680 3.0789 0.2442
|
||
10 Cl :px -0.0210 -0.9511 -4.3875 0.7732 0.3838 9.8547 0.7592
|
||
11 Cl :px 0.0114 -0.0205 5.0793 -0.8148 -0.0327 -15.3130 -1.3240
|
||
12 Cl :px 0.0122 0.0287 -8.4687 1.4085 1.2894 27.0085 2.1543
|
||
13 Cl :px 0.0043 -0.0236 3.2178 -0.1642 0.5385 -4.6031 -0.2848
|
||
14 Cl :dxz -0.0028 0.0123 0.0271 0.1667 -0.0627 -0.0155 -0.7534
|
||
15 Cl :dxz 0.0073 -0.0122 -0.0106 -0.0829 -0.4048 -0.2057 1.3006
|
||
16 Cl :dxz -0.0002 0.0092 0.0177 0.5185 -2.1047 -0.6579 1.0938
|
||
17 Cl :fxxx -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101
|
||
18 Cl :fxyy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101
|
||
19 Cl :fxzz -0.0003 -0.0018 0.0039 0.0055 0.0463 -0.0203 0.0090
|
||
20 Cl :fxxx -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280
|
||
21 Cl :fxyy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280
|
||
22 Cl :fxzz -0.0003 -0.0073 1.0817 -0.1402 0.3129 -3.3620 -0.3058
|
||
23 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378
|
||
24 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378
|
||
25 Cl :g500 -0.0008 0.0023 0.0195 0.0035 -0.0238 -0.0509 -0.2399
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px -0.0000 0.3787 -1.9696 -1.1058 -1.5560
|
||
2 H :px 0.0000 -2.0479 7.5153 4.1943 7.4833
|
||
3 H :px -0.0000 -3.3782 -1.5984 -1.1701 3.0163
|
||
4 H :dxz -0.0000 0.0006 0.0225 0.0069 -0.0930
|
||
5 H :dxz 0.0000 -1.2352 -0.5388 -0.3369 3.4537
|
||
6 H :fxxx 0.0012 0.1238 -0.7327 -0.4075 -0.5434
|
||
7 H :fxyy -0.0036 0.1238 -0.7327 -0.4075 -0.5434
|
||
8 H :fxzz -0.0000 0.0323 -0.7979 -0.4420 -0.3689
|
||
9 Cl :px 0.0000 -0.2373 -0.3136 1.0152 1.4322
|
||
10 Cl :px 0.0000 -0.8932 -1.6746 4.5372 4.6633
|
||
11 Cl :px -0.0000 0.4009 4.2478 -10.9482 -5.9503
|
||
12 Cl :px -0.0000 3.4423 -11.7343 29.3689 2.0313
|
||
13 Cl :px -0.0000 0.5060 1.2612 -2.4641 -1.5751
|
||
14 Cl :dxz 0.0000 0.1963 0.4601 0.2840 0.4998
|
||
15 Cl :dxz -0.0000 -0.9432 -1.0511 -0.6683 1.1338
|
||
16 Cl :dxz -0.0000 -2.3390 -0.2008 -0.2953 1.8067
|
||
17 Cl :fxxx 0.0216 -0.0111 0.0543 -0.1819 -0.0238
|
||
18 Cl :fxyy -0.0648 -0.0111 0.0543 -0.1819 -0.0238
|
||
19 Cl :fxzz 0.0000 0.0792 0.2119 -0.0835 -0.1292
|
||
20 Cl :fxxx -0.2169 -0.3889 1.7132 -3.9366 -0.6010
|
||
21 Cl :fxyy 0.6507 -0.3889 1.7132 -3.9366 -0.6010
|
||
22 Cl :fxzz -0.0000 1.3658 1.1822 -4.1320 -2.3044
|
||
23 Cl :g500 0.0015 0.0888 0.1638 0.1039 0.1126
|
||
24 Cl :g500 -0.0044 0.0888 0.1638 0.1039 0.1126
|
||
25 Cl :g500 0.0000 -0.0688 0.1166 0.0701 0.3188
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py 0.0002 -0.0103 -0.0974 -0.3721 -0.5298 0.1895 -0.8624
|
||
2 H :py -0.0005 0.0040 0.4025 1.2699 1.7480 -0.9648 3.2433
|
||
3 H :py -0.0001 -0.0268 -0.0407 -0.8935 -3.6238 -0.9990 -0.3103
|
||
4 H :dyz 0.0001 -0.0020 0.0005 -0.0046 0.0111 -0.0037 -0.0002
|
||
5 H :dyz -0.0003 -0.0030 0.0808 -0.0719 -0.5091 -0.4488 0.0053
|
||
6 H :fxxy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333
|
||
7 H :fyyy 0.0000 -0.0017 -0.0357 -0.1375 -0.1993 0.0714 -0.3333
|
||
8 H :fyzz 0.0000 -0.0023 -0.0306 -0.1467 -0.2464 0.0382 -0.3310
|
||
9 Cl :py 0.9941 0.0072 -1.1355 0.1999 0.0680 3.0789 0.2442
|
||
10 Cl :py -0.0210 -0.9511 -4.3875 0.7732 0.3838 9.8547 0.7592
|
||
11 Cl :py 0.0114 -0.0205 5.0793 -0.8148 -0.0327 -15.3130 -1.3240
|
||
12 Cl :py 0.0122 0.0287 -8.4687 1.4085 1.2894 27.0085 2.1543
|
||
13 Cl :py 0.0043 -0.0236 3.2178 -0.1642 0.5385 -4.6031 -0.2848
|
||
14 Cl :dyz -0.0028 0.0123 0.0271 0.1667 -0.0627 -0.0155 -0.7534
|
||
15 Cl :dyz 0.0073 -0.0122 -0.0106 -0.0829 -0.4048 -0.2057 1.3006
|
||
16 Cl :dyz -0.0002 0.0092 0.0177 0.5185 -2.1047 -0.6579 1.0938
|
||
17 Cl :fxxy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101
|
||
18 Cl :fyyy -0.0006 0.0006 0.0207 -0.0005 0.0032 -0.0777 -0.0101
|
||
19 Cl :fyzz -0.0003 -0.0018 0.0039 0.0055 0.0463 -0.0203 0.0090
|
||
20 Cl :fxxy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280
|
||
21 Cl :fyyy -0.0003 -0.0031 1.1243 -0.1689 -0.0321 -3.6112 -0.3280
|
||
22 Cl :fyzz -0.0003 -0.0073 1.0817 -0.1402 0.3129 -3.3620 -0.3058
|
||
23 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378
|
||
24 Cl :g500 -0.0007 0.0020 0.0076 0.0099 0.0388 0.0063 -0.2378
|
||
25 Cl :g500 -0.0008 0.0023 0.0195 0.0035 -0.0238 -0.0509 -0.2399
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py -0.0000 0.3787 -1.9696 -1.1058 -1.5560
|
||
2 H :py 0.0000 -2.0479 7.5153 4.1943 7.4833
|
||
3 H :py -0.0000 -3.3782 -1.5984 -1.1701 3.0163
|
||
4 H :dyz -0.0000 0.0006 0.0225 0.0069 -0.0930
|
||
5 H :dyz 0.0000 -1.2352 -0.5388 -0.3369 3.4537
|
||
6 H :fxxy -0.0036 0.1238 -0.7327 -0.4075 -0.5434
|
||
7 H :fyyy 0.0012 0.1238 -0.7327 -0.4075 -0.5434
|
||
8 H :fyzz -0.0000 0.0323 -0.7979 -0.4420 -0.3689
|
||
9 Cl :py 0.0000 -0.2373 -0.3136 1.0152 1.4322
|
||
10 Cl :py 0.0000 -0.8932 -1.6746 4.5372 4.6633
|
||
11 Cl :py -0.0000 0.4009 4.2478 -10.9482 -5.9503
|
||
12 Cl :py -0.0000 3.4423 -11.7343 29.3689 2.0313
|
||
13 Cl :py -0.0000 0.5060 1.2612 -2.4641 -1.5751
|
||
14 Cl :dyz -0.0000 0.1963 0.4601 0.2840 0.4998
|
||
15 Cl :dyz 0.0000 -0.9432 -1.0511 -0.6683 1.1338
|
||
16 Cl :dyz -0.0000 -2.3390 -0.2008 -0.2953 1.8067
|
||
17 Cl :fxxy -0.0648 -0.0111 0.0543 -0.1819 -0.0238
|
||
18 Cl :fyyy 0.0216 -0.0111 0.0543 -0.1819 -0.0238
|
||
19 Cl :fyzz 0.0000 0.0792 0.2119 -0.0835 -0.1292
|
||
20 Cl :fxxy 0.6507 -0.3889 1.7132 -3.9366 -0.6010
|
||
21 Cl :fyyy -0.2169 -0.3889 1.7132 -3.9366 -0.6010
|
||
22 Cl :fyzz -0.0000 1.3658 1.1822 -4.1320 -2.3044
|
||
23 Cl :g500 -0.0044 0.0888 0.1638 0.1039 0.1126
|
||
24 Cl :g500 0.0015 0.0888 0.1638 0.1039 0.1126
|
||
25 Cl :g500 -0.0000 -0.0688 0.1166 0.0701 0.3188
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy 0.0043 0.0125 0.0148 0.1536 0.0000 -0.0083 -0.0626
|
||
2 H :dxy -0.0115 -0.0866 -0.0346 -1.5566 0.0000 0.0078 -0.0401
|
||
3 H :fxyz 0.0015 0.0019 0.0237 -0.0510 0.0000 -0.0164 -0.1122
|
||
4 Cl :dxy 0.1373 -0.9085 0.1024 0.1690 0.0000 -0.3714 0.0305
|
||
5 Cl :dxy 0.1008 1.5820 -0.1735 -0.2419 -0.0000 -2.4631 0.1043
|
||
6 Cl :dxy 0.9763 1.0400 -0.0746 0.3276 0.0000 -0.6104 0.0167
|
||
7 Cl :fxyz 0.0013 -0.0001 -0.0947 0.0232 0.0000 0.0412 1.2009
|
||
8 Cl :fxyz -0.0228 0.0544 1.0365 -0.9118 -0.0000 -0.0206 -0.7108
|
||
9 Cl :g500 -0.0162 -0.2952 0.0327 0.0519 -0.2887 0.4422 -0.0180
|
||
10 Cl :g500 -0.0162 -0.2952 0.0327 0.0519 0.2887 0.4422 -0.0180
|
||
11 Cl :g500 -0.0114 -0.2903 0.0165 0.0998 0.0000 0.3298 0.0265
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy 0.0348 -0.0337 -1.2733
|
||
2 H :dxy -1.0346 1.1165 0.7267
|
||
3 H :fxyz -0.1148 1.4815 -0.0194
|
||
4 Cl :dxy -0.0161 -0.3482 0.7681
|
||
5 Cl :dxy -0.4180 0.6546 -2.6996
|
||
6 Cl :dxy 0.1184 -0.0740 -0.1215
|
||
7 Cl :fxyz -0.0086 0.7458 -0.2198
|
||
8 Cl :fxyz -0.5870 0.4241 0.2558
|
||
9 Cl :g500 -0.0416 -0.0514 0.2618
|
||
10 Cl :g500 -0.0416 -0.0514 0.2618
|
||
11 Cl :g500 0.9315 -0.6934 0.3666
|
||
|
||
Total CPU time used in SIRIUS : 1.52 seconds
|
||
Total wall time used in SIRIUS : 0.43 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:10:05 2020
|
||
Host name : nazare092.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.3497333348665848
|
||
Iter. 1: Coupled cluster CC2 energy : -460.3497008752748343
|
||
Iter. 2: Coupled cluster CC2 energy : -460.3508253547442450
|
||
Iter. 3: Coupled cluster CC2 energy : -460.3508973238816111
|
||
Iter. 4: Coupled cluster CC2 energy : -460.3508530042560665
|
||
Iter. 5: Coupled cluster CC2 energy : -460.3508551933848025
|
||
Iter. 6: Coupled cluster CC2 energy : -460.3508563452642193
|
||
Iter. 7: Coupled cluster CC2 energy : -460.3508561776966985
|
||
Iter. 8: Coupled cluster CC2 energy : -460.3508561328208089
|
||
Iter. 9: Coupled cluster CC2 energy : -460.3508561393014702
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.350856139301
|
||
Final 2-norm of the CC vector function: 2.46556044D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.9924789756
|
||
|
||
Total MP2 energy: -460.3497333349
|
||
|
||
Total CC2 energy: -460.3508561393
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5221109518 14.2073617097
|
||
2 0.5465207316 14.8715856066
|
||
3 0.5681503788 15.4601582467
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.828745187501511
|
||
@@ 1 2 -459.804335407691326
|
||
@@ 1 3 -459.782705760496754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6191 %
|
||
|
||
Double Excitation Contribution : 2.3809 %
|
||
|
||
||T1||/||T2|| : 6.4032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.695451 |
|
||
| 3 3 | 1 2 | 285 | | -0.695451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047867 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.197605
|
||
|
||
Printed all double excitations greater than 0.030860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3650 %
|
||
|
||
Double Excitation Contribution : 3.6350 %
|
||
|
||
||T1||/||T2|| : 5.1488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.923242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.044753 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.055170 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.055170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9276
|
||
|
||
Printed all single excitations greater than 0.196331
|
||
|
||
Printed all double excitations greater than 0.038131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7645 %
|
||
|
||
Double Excitation Contribution : 3.2355 %
|
||
|
||
||T1||/||T2|| : 5.4688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.201540 |
|
||
| 1 1 | 2 5 | 174 | | -0.276382 |
|
||
| 2 2 | 1 2 | 239 | | 0.643296 |
|
||
| 3 3 | 1 2 | 285 | | 0.643296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047543 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.073409 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.196738
|
||
|
||
Printed all double excitations greater than 0.035975
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4889228334 13.3042670697
|
||
2 0.5066288957 13.7860735315
|
||
3 0.5101068476 13.8807134182
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.861933305862919
|
||
@@ 1 2 -459.844227243648334
|
||
@@ 1 3 -459.840749291700149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2375 % / 0.3545 %
|
||
|
||
||T1||/||T2|| : 12.9590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.668834 |
|
||
| 3 3 | 1 2 | 285 | | 0.668834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
|
||
Printed all single excitations greater than 0.199407
|
||
|
||
|
||
Printed all double excitations greater than 0.015388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1938 % / 0.4101 %
|
||
|
||
||T1||/||T2|| : 12.8289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.232301 |
|
||
| 1 1 | 3 5 | 175 | | -0.219299 |
|
||
| 2 2 | 2 2 | 240 | | -0.622405 |
|
||
| 3 3 | 2 2 | 286 | | -0.622405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.004935 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.003850 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.003224 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.007875 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | 0.003274 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.005170 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005017 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005153 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003487 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008264 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004784 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003801 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.005984 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.004645 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.003126 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003897 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.003903 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.005856 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005515 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004724 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003719 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004134 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004016 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.005410 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.003565 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.004531 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004379 |
|
||
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003330 |
|
||
| 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | -0.003169 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.003748 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.007875 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | 0.003274 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.005170 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005017 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005153 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003487 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008264 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004784 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003801 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.005984 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.004645 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.003126 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003897 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.003903 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.005856 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005515 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004724 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003719 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004134 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004016 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.005410 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.003565 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.004531 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004379 |
|
||
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003330 |
|
||
| 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | 0.003169 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.003748 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009459 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004795 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.006913 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005069 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.006899 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004214 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005069 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.006899 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.003775 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006785 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003897 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004513 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006785 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003897 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003148 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004214 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003148 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004513 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009459 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004795 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003684 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004898 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.003875 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.003399 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.003928 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004798 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.003218 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.011052 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005223 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.003603 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003527 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.005586 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003161 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006603 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004784 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.011052 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005223 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.003603 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.005586 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | 0.003169 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.006603 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.004052 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003498 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.004052 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.009749 |
|
||
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003216 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.009749 |
|
||
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003216 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003498 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003684 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004898 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.003875 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.003399 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004784 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.011052 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005223 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.003603 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.005586 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | 0.003169 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.006603 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.003928 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004798 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.003218 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.011052 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005223 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.003603 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003527 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.005586 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003161 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006603 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003498 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.004052 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.004052 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
|
||
Printed all single excitations greater than 0.199395
|
||
|
||
|
||
Printed all double excitations greater than 0.003109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1940 % / 0.5807 %
|
||
|
||
||T1||/||T2|| : 11.3172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.699279 |
|
||
| 3 3 | 1 2 | 285 | | 0.699279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.199224
|
||
|
||
|
||
Printed all double excitations greater than 0.017604
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3693785719 10.0513022391
|
||
2 0.4421788963 12.0322998358
|
||
3 0.4911772556 13.3656130166
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.981477567393256
|
||
@@ 2 2 -459.908677243034901
|
||
@@ 2 3 -459.859678883726588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8635 %
|
||
|
||
Double Excitation Contribution : 3.1365 %
|
||
|
||
||T1||/||T2|| : 5.5572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.960655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.073042 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.056688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.196839
|
||
|
||
Printed all double excitations greater than 0.035420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3908 %
|
||
|
||
Double Excitation Contribution : 2.6092 %
|
||
|
||
||T1||/||T2|| : 6.1095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.666847 |
|
||
| 1 2 | 3 2 | 161 | | 0.663064 |
|
||
| 1 2 | 4 2 | 162 | | -0.205349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.033425 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.038373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.197374
|
||
|
||
Printed all double excitations greater than 0.032306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9565 %
|
||
|
||
Double Excitation Contribution : 3.0435 %
|
||
|
||
||T1||/||T2|| : 5.6442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.700285 |
|
||
| 1 2 | 3 2 | 161 | | -0.672363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.044228 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.050341 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.041708 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.053355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196933
|
||
|
||
Printed all double excitations greater than 0.034891
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3577923936 9.7360262892
|
||
2 0.4063666577 11.0577992522
|
||
3 0.4822551390 13.1228298733
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.993063745719041
|
||
@@ 2 2 -459.944489481621986
|
||
@@ 2 3 -459.868601000348633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2575 % / 0.6799 %
|
||
|
||
||T1||/||T2|| : 10.2802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.941675 |
|
||
| 1 2 | 4 2 | 162 | | 0.251943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030526 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.022053 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.026977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199060
|
||
|
||
|
||
Printed all double excitations greater than 0.019363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1579 % / 0.4804 %
|
||
|
||
||T1||/||T2|| : 12.4773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.205082 |
|
||
| 1 2 | 2 2 | 160 | | 0.550366 |
|
||
| 1 2 | 3 2 | 161 | | 0.740815 |
|
||
| 1 2 | 4 2 | 162 | | -0.231644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003548 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.003504 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (+) 28792 | -0.003461 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004412 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.004381 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.003852 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.004049 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006680 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005254 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.008627 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.004619 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005733 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.003868 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.005157 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.005284 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.003792 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.005239 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.004978 |
|
||
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.003294 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.008203 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.010769 |
|
||
| 2 2 1 2 | 17 6 2 1 | 40 221 | (+) 49100 | -0.003223 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004440 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005631 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.006644 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.008246 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.004916 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.005645 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.003655 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.004586 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.011830 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007201 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.005150 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003861 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.004143 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004213 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004137 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004217 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.003857 |
|
||
| 2 2 1 2 | 22 10 3 1 | 68 225 | (+) 50020 | 0.003253 |
|
||
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.004115 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.003437 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004337 |
|
||
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.003590 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004705 |
|
||
| 2 2 1 2 | 12 13 1 1 | 12 228 | (+) 50633 | -0.003466 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005959 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006042 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006759 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.004336 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005458 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.007174 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.004804 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.003632 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.005493 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.008241 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.004598 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.005633 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.003363 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.004087 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.004803 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006112 |
|
||
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.003781 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.006359 |
|
||
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.003255 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.006267 |
|
||
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | 0.003554 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.006289 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.003683 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004461 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.005996 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.011421 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004545 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.004010 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.006676 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003861 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.003600 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004528 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.008099 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005767 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.010885 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.004567 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.004630 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.006915 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004376 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (-) 50326 | 0.003819 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.004965 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004215 |
|
||
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.003932 |
|
||
| 1 2 2 2 | 31 12 2 1 | 189 227 | (-) 50587 | 0.003233 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.003537 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.012994 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005172 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.005545 |
|
||
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.003290 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.003274 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004172 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005234 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.003926 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006045 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.003807 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.004606 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.003600 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004528 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.008099 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005767 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.010885 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.004630 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.006915 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.004336 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.005458 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.003857 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (+) 65324 | -0.003253 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.003481 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.004115 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.005207 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.003746 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.003683 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.004567 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.004006 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004084 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003861 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.004446 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.003334 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.003926 |
|
||
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003516 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.005075 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.003584 |
|
||
| 2 4 3 2 | 3 6 1 1 | 104 121 | (-) 86205 | 0.003207 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.004669 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.003196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2397 % / 0.6676 %
|
||
|
||
||T1||/||T2|| : 10.4506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.784261 |
|
||
| 1 2 | 3 2 | 161 | | -0.584943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.021046 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023662 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.027832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199091
|
||
|
||
|
||
Printed all double excitations greater than 0.019051
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3693785719 10.0513022391
|
||
2 0.4421788963 12.0322998358
|
||
3 0.4911772556 13.3656130166
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.981477567393256
|
||
@@ 3 2 -459.908677243034901
|
||
@@ 3 3 -459.859678883726588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8635 %
|
||
|
||
Double Excitation Contribution : 3.1365 %
|
||
|
||
||T1||/||T2|| : 5.5572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.960655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.073042 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.056688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.196839
|
||
|
||
Printed all double excitations greater than 0.035420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3908 %
|
||
|
||
Double Excitation Contribution : 2.6092 %
|
||
|
||
||T1||/||T2|| : 6.1095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.666847 |
|
||
| 1 3 | 3 2 | 183 | | 0.663064 |
|
||
| 1 3 | 4 2 | 184 | | -0.205349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.038373 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.033425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.197374
|
||
|
||
Printed all double excitations greater than 0.032306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9565 %
|
||
|
||
Double Excitation Contribution : 3.0435 %
|
||
|
||
||T1||/||T2|| : 5.6442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.700285 |
|
||
| 1 3 | 3 2 | 183 | | -0.672363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.044228 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.053355 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.041708 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.050341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196933
|
||
|
||
Printed all double excitations greater than 0.034891
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3577923936 9.7360262892
|
||
2 0.4063666577 11.0577992522
|
||
3 0.4822551390 13.1228298733
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.993063745719098
|
||
@@ 3 2 -459.944489481622043
|
||
@@ 3 3 -459.868601000348690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2575 % / 0.6799 %
|
||
|
||
||T1||/||T2|| : 10.2802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.941675 |
|
||
| 1 3 | 4 2 | 184 | | 0.251943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030526 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.026977 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.022053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199060
|
||
|
||
|
||
Printed all double excitations greater than 0.019363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1579 % / 0.4804 %
|
||
|
||
||T1||/||T2|| : 12.4773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.205082 |
|
||
| 1 3 | 2 2 | 182 | | 0.550366 |
|
||
| 1 3 | 3 2 | 183 | | 0.740815 |
|
||
| 1 3 | 4 2 | 184 | | -0.231644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.003548 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.003504 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (+) 28838 | -0.003461 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004412 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.004381 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.003600 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004528 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.008099 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005767 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.010885 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.004630 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.006915 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.004336 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.005458 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.003852 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.004049 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006680 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005254 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.008627 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.004619 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005733 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.003868 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.005157 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.003481 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.005207 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.003746 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.007174 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.004804 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.003632 |
|
||
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.003255 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.010769 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005631 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.012994 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005172 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.005545 |
|
||
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.003290 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.006267 |
|
||
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | 0.003554 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.006289 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.003683 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004461 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.006644 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.008246 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.004916 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.005645 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.003655 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.004586 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.004630 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.006915 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.003274 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004172 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.003437 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004337 |
|
||
| 3 2 1 2 | 7 20 4 2 | 76 258 | (-) 57387 | 0.003233 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005234 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.003926 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006045 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.003807 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.004606 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006759 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.005284 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.003792 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004217 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.008241 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.005633 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.004087 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.005239 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.004978 |
|
||
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.003294 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.004803 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006112 |
|
||
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.003781 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.006359 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.011421 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.006676 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003861 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.011830 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007201 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.005150 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003861 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.004143 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004213 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004137 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.003600 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004528 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.008099 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005767 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.010885 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.004567 |
|
||
| 1 2 3 2 | 32 18 1 2 | 169 256 | (-) 57034 | 0.003819 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004215 |
|
||
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.003590 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004705 |
|
||
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.003932 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005959 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.004336 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005458 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.003537 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.003683 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.004567 |
|
||
| 4 1 1 2 | 10 7 4 1 | 43 122 | (+) 86291 | 0.003253 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003861 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.005493 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.008203 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.005996 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.003857 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.003334 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004376 |
|
||
| 4 1 1 2 | 1 32 4 2 | 34 190 | (+) 96278 | 0.003466 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.003926 |
|
||
| 4 1 1 2 | 11 34 1 2 | 11 192 | (-) 96549 | 0.003207 |
|
||
| 4 1 1 2 | 1 35 4 2 | 34 193 | (+) 96719 | 0.003223 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004545 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003516 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.004115 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.005075 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.003584 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004084 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.003857 |
|
||
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.004115 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.004598 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (+) 96499 | 0.003253 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.004006 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.004965 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006042 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.004669 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.003363 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004440 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.004010 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003861 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.004446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.003196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2397 % / 0.6676 %
|
||
|
||
||T1||/||T2|| : 10.4506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.784261 |
|
||
| 1 3 | 3 2 | 183 | | -0.584943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023662 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.027832 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.021046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199091
|
||
|
||
|
||
Printed all double excitations greater than 0.019051
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 80
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5221111083 14.2073659684
|
||
2 0.5257934061 14.3075663885
|
||
3 0.5680972038 15.4587112812
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.828745030994696
|
||
@@ 4 2 -459.825062733199104
|
||
@@ 4 3 -459.782758935501306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1121 %
|
||
|
||
Double Excitation Contribution : 2.8879 %
|
||
|
||
||T1||/||T2|| : 5.7989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.693644 |
|
||
| 3 2 | 1 2 | 79 | | 0.693642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050587 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044895 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044895 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.197091
|
||
|
||
Printed all double excitations greater than 0.033988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2571 %
|
||
|
||
Double Excitation Contribution : 2.7429 %
|
||
|
||
||T1||/||T2|| : 5.9547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.693857 |
|
||
| 3 2 | 1 2 | 79 | | 0.693860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042317 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042317 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042317 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.197238
|
||
|
||
Printed all double excitations greater than 0.033123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5976 %
|
||
|
||
Double Excitation Contribution : 2.4024 %
|
||
|
||
||T1||/||T2|| : 6.3737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.693519 |
|
||
| 3 2 | 2 2 | 80 | | 0.693586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007400 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007401 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009997 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009314 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009994 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009312 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.007659 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.009262 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.011824 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.025801 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012156 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.025801 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012156 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008532 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.008253 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.015244 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | 20905 | 0.006287 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.015812 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.015242 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015810 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.025799 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.015244 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012154 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015811 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.007659 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008527 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.009262 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.008252 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.011823 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.025799 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.015242 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | 41795 | -0.006286 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012154 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.015809 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.007167 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.013109 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007765 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007767 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.007168 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.007169 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.007168 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.013109 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007768 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.013109 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.013109 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007764 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008902 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.007822 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009126 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008350 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | -0.007390 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.008903 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.006931 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010606 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011915 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016729 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010796 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008191 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.012847 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.007305 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011656 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.013474 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007731 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.009127 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.023115 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | -0.006442 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011133 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.011317 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.012847 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008297 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008371 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008346 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.007490 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.013477 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007732 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.009123 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008902 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.007669 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.006280 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.013033 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.013476 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.007844 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007732 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.014369 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | -0.006442 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.009669 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.012847 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011110 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.009470 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007281 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.012846 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.007817 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.009124 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008350 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | 0.007390 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.008901 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.006929 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011133 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.011316 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.012845 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008296 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010606 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011915 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011110 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.009469 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007279 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.012846 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.012847 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011654 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.014364 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | 0.006441 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008371 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008345 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.007304 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.007669 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.006280 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.013033 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.013476 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.007842 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007731 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.009669 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.012846 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.023108 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | 0.006441 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016729 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010795 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008188 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.007490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.197583
|
||
|
||
Printed all double excitations greater than 0.006200
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 80
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5101068449 13.8807133442
|
||
2 0.5269514139 14.3390773824
|
||
3 0.5414101499 14.7325196047
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.840749294418458
|
||
@@ 4 2 -459.823904725446482
|
||
@@ 4 3 -459.809445989378901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2253 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1941 % / 0.5807 %
|
||
|
||
||T1||/||T2|| : 11.3173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.699279 |
|
||
| 3 2 | 1 2 | 79 | | 0.699279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019624 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199224
|
||
|
||
|
||
Printed all double excitations greater than 0.017603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2017 % / 0.6846 %
|
||
|
||
||T1||/||T2|| : 10.5745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.700701 |
|
||
| 3 2 | 1 2 | 79 | | 0.700702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024285 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199112
|
||
|
||
|
||
Printed all double excitations greater than 0.018829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1326 % / 0.4423 %
|
||
|
||
||T1||/||T2|| : 13.1513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.695446 |
|
||
| 3 2 | 2 2 | 80 | | 0.695453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003642 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003642 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.004924 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004556 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.004923 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004556 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003426 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004200 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007052 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004298 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004808 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012043 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005891 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.004813 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004205 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003091 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.003840 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.006563 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.007168 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004808 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012043 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.003840 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.006563 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005890 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.007168 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003426 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004200 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007052 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.004813 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004205 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004298 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003091 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003398 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005102 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003673 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004934 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003674 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.003723 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.003314 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.003632 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.003723 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.006441 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.003842 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004934 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006646 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.006441 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003398 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004843 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003538 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.003842 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005102 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.003754 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006369 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004110 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.004486 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004111 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003956 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.003594 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003267 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004401 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.003413 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004052 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005058 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003706 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.005727 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006566 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005358 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004084 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | -0.003326 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004475 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.011478 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.003989 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005242 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004392 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003518 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004090 |
|
||
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | 0.003206 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003212 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004110 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.003694 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006003 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003478 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.003711 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.003077 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.006362 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.005857 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.006661 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003828 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003844 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006892 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004258 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004024 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004697 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006360 |
|
||
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | -0.003053 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005083 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003815 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.003754 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006369 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004111 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.004486 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004112 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003956 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.003594 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003267 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004401 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.003413 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.003990 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005242 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004391 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004052 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005059 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003706 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.005727 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005084 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003815 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | 0.003052 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004474 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006002 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006891 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003517 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004090 |
|
||
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | 0.003206 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003212 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004110 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | -0.003325 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.003711 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.003077 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006362 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.005857 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.006661 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003828 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003844 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004697 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006359 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.011476 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004258 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006566 |
|
||
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004025 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003478 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005358 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004084 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.003693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199424
|
||
|
||
|
||
Printed all double excitations greater than 0.003033
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.3508561393014702
|
||
Iter. 1: Coupled cluster CCSD energy : -460.3602316384166215
|
||
Iter. 2: Coupled cluster CCSD energy : -460.3644597098714257
|
||
Iter. 3: Coupled cluster CCSD energy : -460.3644009631244671
|
||
Iter. 4: Coupled cluster CCSD energy : -460.3643758666364079
|
||
Iter. 5: Coupled cluster CCSD energy : -460.3643830834095638
|
||
Iter. 6: Coupled cluster CCSD energy : -460.3643826102335197
|
||
Iter. 7: Coupled cluster CCSD energy : -460.3643825331848234
|
||
Iter. 8: Coupled cluster CCSD energy : -460.3643825981736200
|
||
Iter. 9: Coupled cluster CCSD energy : -460.3643825891683719
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.364382589168
|
||
Final 2-norm of the CC vector function: 4.77738421D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.9924789756
|
||
|
||
Total RSTAR energy: -460.3508561393
|
||
|
||
Total CCSD energy: -460.3643825892
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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 0.5191292339 14.1262250386
|
||
2 0.5426648404 14.7666614702
|
||
3 0.5663038810 15.4099124851
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.845253355255124
|
||
@@ 1 2 -459.821717748737456
|
||
@@ 1 3 -459.798078708180810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7906 %
|
||
|
||
Double Excitation Contribution : 3.2094 %
|
||
|
||
||T1||/||T2|| : 5.4916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.692296 |
|
||
| 3 3 | 1 2 | 285 | | -0.692296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053696 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.196764
|
||
|
||
Printed all double excitations greater than 0.035830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1426 %
|
||
|
||
Double Excitation Contribution : 4.8574 %
|
||
|
||
||T1||/||T2|| : 4.4257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.924088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049939 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.054142 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.054142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9286
|
||
|
||
Printed all single excitations greater than 0.195082
|
||
|
||
Printed all double excitations greater than 0.044079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8228 %
|
||
|
||
Double Excitation Contribution : 4.1772 %
|
||
|
||
||T1||/||T2|| : 4.7895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | -0.302441 |
|
||
| 2 2 | 1 2 | 239 | | 0.640274 |
|
||
| 3 3 | 1 2 | 285 | | 0.640274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.050142 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.072104 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.050142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.195778
|
||
|
||
Printed all double excitations greater than 0.040877
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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 0.4875595419 13.2671700209
|
||
2 0.5031233479 13.6906827249
|
||
3 0.5080603328 13.8250249177
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.876823047231198
|
||
@@ 1 2 -459.861259241260427
|
||
@@ 1 3 -459.856322256367434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2704 % / 0.4542 %
|
||
|
||
||T1||/||T2|| : 11.7054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.663907 |
|
||
| 3 3 | 1 2 | 285 | | 0.663907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9394
|
||
|
||
|
||
Printed all single excitations greater than 0.199274
|
||
|
||
|
||
Printed all double excitations greater than 0.017024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2066 % / 0.5989 %
|
||
|
||
||T1||/||T2|| : 11.0972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.235241 |
|
||
| 1 1 | 3 5 | 175 | | -0.222038 |
|
||
| 2 2 | 2 2 | 240 | | -0.615934 |
|
||
| 3 3 | 2 2 | 286 | | -0.615934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.005424 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.003652 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.004069 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.008628 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.006428 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004506 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.006617 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004421 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.010323 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004398 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004752 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.006547 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.004230 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004220 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.004333 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.005884 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.005587 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.005710 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003914 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005127 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004426 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.006586 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.004354 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.004796 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004370 |
|
||
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003602 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.003881 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.008628 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.006428 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004506 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.006617 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004421 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.010323 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004398 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004752 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.006547 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.004230 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004220 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.004333 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.005884 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.005587 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.005710 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003914 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005127 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004426 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.006586 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.004354 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.004796 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004370 |
|
||
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003602 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.003881 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012196 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005596 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008114 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005932 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007722 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004123 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005932 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007722 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.004828 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006816 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003981 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004717 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006816 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003981 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004123 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004717 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012196 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005596 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003945 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005021 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004388 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004126 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.005166 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005635 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004354 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.013251 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006675 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004447 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.004916 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.004087 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.007339 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003765 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.003596 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008143 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004398 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013251 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006675 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004447 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007339 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.003596 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008143 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.005685 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | (-) 61637 | -0.003600 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.005685 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010179 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010179 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | 0.003600 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003945 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005021 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004388 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004126 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004398 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013251 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006675 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004447 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007339 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.003596 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008143 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.005166 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005635 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004354 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.013251 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006675 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004447 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.004916 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.004087 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.007339 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003765 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.003596 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008143 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | 0.003600 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.005685 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.005685 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | (-) 90584 | -0.003600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9317
|
||
|
||
|
||
Printed all single excitations greater than 0.199193
|
||
|
||
|
||
Printed all double excitations greater than 0.003590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1767 % / 0.7733 %
|
||
|
||
||T1||/||T2|| : 10.2105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.698460 |
|
||
| 3 3 | 1 2 | 285 | | 0.698460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.040110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019494
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3688014899 10.0355990383
|
||
2 0.4384065497 11.9296490629
|
||
3 0.4886676063 13.2973219854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.995581099288245
|
||
@@ 2 2 -459.925976039511795
|
||
@@ 2 3 -459.875714982889974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2599 %
|
||
|
||
Double Excitation Contribution : 3.7401 %
|
||
|
||
||T1||/||T2|| : 5.0732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.955399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.076001 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.055158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.196224
|
||
|
||
Printed all double excitations greater than 0.038679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3937 %
|
||
|
||
Double Excitation Contribution : 3.6063 %
|
||
|
||
||T1||/||T2|| : 5.1700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.648158 |
|
||
| 1 2 | 3 2 | 161 | | 0.670645 |
|
||
| 1 2 | 4 2 | 162 | | -0.208032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.041921 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.041505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.196361
|
||
|
||
Printed all double excitations greater than 0.037981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0891 %
|
||
|
||
Double Excitation Contribution : 3.9109 %
|
||
|
||
||T1||/||T2|| : 4.9568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.708692 |
|
||
| 1 2 | 3 2 | 161 | | -0.655792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.045460 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.055542 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.044250 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.058156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.196050
|
||
|
||
Printed all double excitations greater than 0.039552
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.3569156713 9.7121694626
|
||
2 0.4033815469 10.9765702565
|
||
3 0.4802332016 13.0678101592
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.007466917858778
|
||
@@ 2 2 -459.961001042247801
|
||
@@ 2 3 -459.884149387566538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2313 % / 0.8326 %
|
||
|
||
||T1||/||T2|| : 9.6433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.936541 |
|
||
| 1 2 | 4 2 | 162 | | 0.259640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.032291 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.026910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1558 % / 0.6756 %
|
||
|
||
||T1||/||T2|| : 10.9220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.215123 |
|
||
| 1 2 | 2 2 | 160 | | 0.540848 |
|
||
| 1 2 | 3 2 | 161 | | 0.744156 |
|
||
| 1 2 | 4 2 | 162 | | -0.230066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004639 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.004861 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.004989 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.005112 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.003735 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.003990 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003662 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007460 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.004821 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.009846 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.005883 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.007763 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004690 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006303 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004016 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.005271 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.003903 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.005988 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006035 |
|
||
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.003902 |
|
||
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.003785 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.007537 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.010972 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004039 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.005827 |
|
||
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004005 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.006321 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.007483 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.005967 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.004776 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.007482 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.003782 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004318 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.005864 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.014845 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008865 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006110 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005502 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005357 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004167 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004292 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.003801 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004429 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.004921 |
|
||
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.003824 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004301 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005085 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.004921 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006311 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006193 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006987 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005587 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007140 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.007759 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.004779 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.004220 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.005527 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.009107 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.004541 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.005978 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.004734 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.004634 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.006599 |
|
||
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004027 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.007101 |
|
||
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.003831 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.007633 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.008474 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005411 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005564 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004003 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.005586 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.013160 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.004633 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.003761 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007439 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005502 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.003897 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004322 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.009293 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005621 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.012922 |
|
||
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.003839 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006321 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.005644 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.008777 |
|
||
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.003906 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004076 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005166 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004314 |
|
||
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.003962 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.004152 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.014612 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.005960 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006312 |
|
||
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004005 |
|
||
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004078 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004097 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005072 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004058 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005844 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004004 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005356 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.003897 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004322 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.009293 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005621 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.012922 |
|
||
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.003839 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.005644 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.008777 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005587 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007140 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.004921 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.004434 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.003824 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.005845 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004070 |
|
||
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.003902 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005411 |
|
||
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.003906 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006321 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004003 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.004776 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.005014 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004293 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.003708 |
|
||
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004005 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005502 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.005198 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.003753 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005137 |
|
||
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.003759 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.005709 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004064 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005279 |
|
||
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004005 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199167
|
||
|
||
|
||
Printed all double excitations greater than 0.003647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2216 % / 0.8619 %
|
||
|
||
||T1||/||T2|| : 9.5548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.787102 |
|
||
| 1 2 | 3 2 | 161 | | -0.578032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.020853 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024766 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.030227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020818
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3688014899 10.0355990383
|
||
2 0.4384065497 11.9296490629
|
||
3 0.4886676063 13.2973219854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.995581099287790
|
||
@@ 3 2 -459.925976039511454
|
||
@@ 3 3 -459.875714982889633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2599 %
|
||
|
||
Double Excitation Contribution : 3.7401 %
|
||
|
||
||T1||/||T2|| : 5.0732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.955399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.076001 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.055158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.196224
|
||
|
||
Printed all double excitations greater than 0.038679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3937 %
|
||
|
||
Double Excitation Contribution : 3.6063 %
|
||
|
||
||T1||/||T2|| : 5.1700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.648158 |
|
||
| 1 3 | 3 2 | 183 | | 0.670645 |
|
||
| 1 3 | 4 2 | 184 | | -0.208032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.041505 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.041921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.196361
|
||
|
||
Printed all double excitations greater than 0.037981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0891 %
|
||
|
||
Double Excitation Contribution : 3.9109 %
|
||
|
||
||T1||/||T2|| : 4.9568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.708692 |
|
||
| 1 3 | 3 2 | 183 | | -0.655792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.045460 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.058156 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.044250 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.055542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.196050
|
||
|
||
Printed all double excitations greater than 0.039552
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.3569156713 9.7121694626
|
||
2 0.4033815469 10.9765702565
|
||
3 0.4802332016 13.0678101592
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.007466917858324
|
||
@@ 3 2 -459.961001042247403
|
||
@@ 3 3 -459.884149387565856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2313 % / 0.8326 %
|
||
|
||
||T1||/||T2|| : 9.6433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.936541 |
|
||
| 1 3 | 4 2 | 184 | | 0.259640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.032291 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.026910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1558 % / 0.6756 %
|
||
|
||
||T1||/||T2|| : 10.9220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.215123 |
|
||
| 1 3 | 2 2 | 182 | | 0.540848 |
|
||
| 1 3 | 3 2 | 183 | | 0.744156 |
|
||
| 1 3 | 4 2 | 184 | | -0.230066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.004639 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.004861 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.004989 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.005112 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.003735 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.003897 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004322 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.009293 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005621 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.012922 |
|
||
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.003839 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.005644 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.008777 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005587 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007140 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.003990 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003662 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007460 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.004821 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.009846 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.005883 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.007763 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004690 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006303 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.004434 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.005845 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004070 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004016 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.007759 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.004779 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.004220 |
|
||
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.003831 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.010972 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.005827 |
|
||
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004005 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.014612 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.005960 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006312 |
|
||
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004005 |
|
||
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004078 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.007633 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.008474 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005411 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005564 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004003 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.006321 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.007483 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.005967 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.004776 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.007482 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.003782 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004318 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.005864 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.005644 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.008777 |
|
||
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.003906 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004097 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004301 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005085 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005072 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004058 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005844 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004004 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005356 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006987 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.005271 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.003903 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004429 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.009107 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.005978 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.004734 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.005988 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006035 |
|
||
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.003902 |
|
||
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.003785 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.004634 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.006599 |
|
||
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004027 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.007101 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.013160 |
|
||
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.003761 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007439 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005502 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.014845 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008865 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006110 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005502 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005357 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004167 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004292 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.003801 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.003897 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004322 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.009293 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005621 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.012922 |
|
||
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.003839 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006321 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004314 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.004921 |
|
||
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.003962 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006311 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005587 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007140 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.004152 |
|
||
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.003902 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005411 |
|
||
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.003906 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006321 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004003 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.004776 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005502 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.005527 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.007537 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.005586 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.004921 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.003753 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004076 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005137 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.004633 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.003759 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.003824 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.005709 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004064 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004293 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.004921 |
|
||
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.003824 |
|
||
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004005 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.004541 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.005014 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005166 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006193 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005279 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004039 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.003708 |
|
||
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004005 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005502 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.005198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199167
|
||
|
||
|
||
Printed all double excitations greater than 0.003647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2216 % / 0.8619 %
|
||
|
||
||T1||/||T2|| : 9.5548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.787102 |
|
||
| 1 3 | 3 2 | 183 | | -0.578032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024766 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.030227 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.020853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020818
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5191290903 14.1262211311
|
||
2 0.5228206508 14.2266736030
|
||
3 0.5620682571 15.2946552958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.845253498853708
|
||
@@ 4 2 -459.841561938326095
|
||
@@ 4 3 -459.802314332082460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1562 %
|
||
|
||
Double Excitation Contribution : 3.8438 %
|
||
|
||
||T1||/||T2|| : 5.0016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.690024 |
|
||
| 3 2 | 1 2 | 79 | | 0.690024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.058194 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048845 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048845 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.058194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.196119
|
||
|
||
Printed all double excitations greater than 0.039211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3539 %
|
||
|
||
Double Excitation Contribution : 3.6461 %
|
||
|
||
||T1||/||T2|| : 5.1407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.690374 |
|
||
| 3 2 | 1 2 | 79 | | 0.690374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.046081 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046081 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.046081 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.046081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196320
|
||
|
||
Printed all double excitations greater than 0.038189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4111 %
|
||
|
||
Double Excitation Contribution : 3.5889 %
|
||
|
||
||T1||/||T2|| : 5.1830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.689020 |
|
||
| 3 2 | 2 2 | 80 | | 0.689019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009261 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010724 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009261 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010724 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.009364 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.011025 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.015760 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.030778 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015742 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.030778 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015742 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011075 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.010068 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.019980 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008590 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.007869 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019201 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.019980 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.007869 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019201 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.030778 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.019980 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015743 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.007869 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019201 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.009364 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011075 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.011025 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.010068 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.015760 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.030778 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.019980 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008590 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015743 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.007869 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019201 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.010706 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015040 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007736 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007736 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.010706 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.010706 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.010706 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015040 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007736 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015040 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015040 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007736 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011867 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.010083 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.014870 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011097 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.011867 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.008420 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.011044 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013426 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018274 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010907 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008516 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018114 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013166 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.019531 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011724 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.014870 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009306 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.030874 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015150 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.013642 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018114 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012175 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008080 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008961 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008301 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.019531 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011724 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.014870 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011867 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.009591 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.008678 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017147 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.019531 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009587 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011724 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015216 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.009698 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018114 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.009822 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.007856 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018114 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009306 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.010083 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.014870 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011097 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.011867 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.008420 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015150 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.013642 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018114 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012175 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.011044 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013426 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.009822 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.007856 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018114 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018114 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013166 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015216 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008081 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008961 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.009591 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.008678 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.017147 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.019531 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009587 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011724 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.009698 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018114 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.030875 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018274 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010907 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008516 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196378
|
||
|
||
Printed all double excitations greater than 0.007578
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5080612397 13.8250495963
|
||
2 0.5233944756 14.2422881676
|
||
3 0.5372321933 14.6188316213
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.856321349445807
|
||
@@ 4 2 -459.840988113617868
|
||
@@ 4 3 -459.827150395889589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1767 % / 0.7733 %
|
||
|
||
||T1||/||T2|| : 10.2107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.698458 |
|
||
| 3 2 | 1 2 | 79 | | 0.698458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021937 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1880 % / 0.9407 %
|
||
|
||
||T1||/||T2|| : 9.3595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.699654 |
|
||
| 3 2 | 1 2 | 79 | | 0.699654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.028013 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.028013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1320 % / 0.6603 %
|
||
|
||
||T1||/||T2|| : 11.1900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.694712 |
|
||
| 3 2 | 2 2 | 80 | | 0.694712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003777 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003777 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005111 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005491 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005111 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005491 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004283 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004821 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.003976 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007621 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005214 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004493 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.015482 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007980 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005155 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004702 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004035 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.009381 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.003891 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009180 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004493 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.015482 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004035 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.009381 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007980 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.003891 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009180 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004283 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004821 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.003976 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007621 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005155 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004702 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005214 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005563 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003701 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005102 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003701 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.005688 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004445 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.003611 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.005688 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.007729 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004161 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005102 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.006408 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.007729 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005191 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003746 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004161 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005563 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004958 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006428 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004245 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.007676 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005569 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003671 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.003577 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006074 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004240 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003774 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005550 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.003769 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.006801 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006731 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005606 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004425 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004722 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.015214 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005216 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006368 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005960 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004109 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003749 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004232 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004738 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004351 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005023 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.004861 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004375 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008703 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.005961 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010114 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004871 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005905 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.007828 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004472 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004939 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009245 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004906 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003801 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004958 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006428 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004245 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.007676 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005569 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003671 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.003577 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006074 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004240 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005216 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006368 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005960 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004109 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003774 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005550 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.003769 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.006801 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004906 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003801 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004722 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005023 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.007828 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003749 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004232 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004738 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.004861 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004375 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008703 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.005961 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010114 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004871 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005905 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004939 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009245 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.015214 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004472 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006731 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005606 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004425 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199206
|
||
|
||
|
||
Printed all double excitations greater than 0.003560
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.3643825891683719
|
||
Iter. 1: Coupled cluster CC3 energy : -460.3745574380058088
|
||
Iter. 2: Coupled cluster CC3 energy : -460.3749236534056877
|
||
Iter. 3: Coupled cluster CC3 energy : -460.3750693181436304
|
||
Iter. 4: Coupled cluster CC3 energy : -460.3750716956474207
|
||
Iter. 5: Coupled cluster CC3 energy : -460.3750679664865402
|
||
Iter. 6: Coupled cluster CC3 energy : -460.3750684111765850
|
||
Iter. 7: Coupled cluster CC3 energy : -460.3750684816228613
|
||
Iter. 8: Coupled cluster CC3 energy : -460.3750684736662038
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.375068473666
|
||
Final 2-norm of the CC vector function: 7.01143938D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.9924789756
|
||
|
||
Total RSTAR energy: -460.3643825892
|
||
|
||
Total CC3 energy: -460.3750684737
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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= 0.566304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5168661431 14.0646432053
|
||
2 0.5394919967 14.6803240012
|
||
3 0.5624634191 15.3054082014
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.858202330557390
|
||
@@ 1 2 -459.835576476935898
|
||
@@ 1 3 -459.812605054559299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1820 %
|
||
|
||
Double Excitation Contribution : 3.8180 %
|
||
|
||
||T1||/||T2|| : 5.0191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.690114 |
|
||
| 3 3 | 1 2 | 285 | | -0.690114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060369 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196145
|
||
|
||
Printed all double excitations greater than 0.039080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7764 %
|
||
|
||
Double Excitation Contribution : 6.2236 %
|
||
|
||
||T1||/||T2|| : 3.8817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.919740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058287 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.066441 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.066441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9264
|
||
|
||
Printed all single excitations greater than 0.193676
|
||
|
||
Printed all double excitations greater than 0.049894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7211 %
|
||
|
||
Double Excitation Contribution : 5.2789 %
|
||
|
||
||T1||/||T2|| : 4.2360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | -0.286714 |
|
||
| 2 2 | 1 2 | 239 | | 0.642523 |
|
||
| 3 3 | 1 2 | 285 | | 0.642523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057636 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.087897 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.194650
|
||
|
||
Printed all double excitations greater than 0.045952
|
||
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= 0.562463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516871 14.064778
|
||
2 0.539493 14.680350
|
||
3 0.562464 15.305418
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.812604689957823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1829 %
|
||
|
||
Double Excitation Contribution : 3.8171 %
|
||
|
||
||T1||/||T2|| : 5.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.690117 |
|
||
| 3 3 | 1 2 | 285 | | -0.690117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060359 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196146
|
||
|
||
Printed all double excitations greater than 0.039075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7765 %
|
||
|
||
Double Excitation Contribution : 6.2235 %
|
||
|
||
||T1||/||T2|| : 3.8818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.919738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058287 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.066441 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.066441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9264
|
||
|
||
Printed all single excitations greater than 0.193677
|
||
|
||
Printed all double excitations greater than 0.049894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7210 %
|
||
|
||
Double Excitation Contribution : 5.2790 %
|
||
|
||
||T1||/||T2|| : 4.2359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | -0.286716 |
|
||
| 2 2 | 1 2 | 239 | | 0.642519 |
|
||
| 3 3 | 1 2 | 285 | | 0.642519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057636 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.087896 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.194649
|
||
|
||
Printed all double excitations greater than 0.045952
|
||
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= 0.539493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516900 14.065560
|
||
2 0.539525 14.681215
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.835543733797351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1879 %
|
||
|
||
Double Excitation Contribution : 3.8121 %
|
||
|
||
||T1||/||T2|| : 5.0232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.690136 |
|
||
| 3 3 | 1 2 | 285 | | -0.690136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060299 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196151
|
||
|
||
Printed all double excitations greater than 0.039049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7915 %
|
||
|
||
Double Excitation Contribution : 6.2085 %
|
||
|
||
||T1||/||T2|| : 3.8868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.919824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058203 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.066276 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.066276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9264
|
||
|
||
Printed all single excitations greater than 0.193692
|
||
|
||
Printed all double excitations greater than 0.049834
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.516900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516928 14.066326
|
||
|
||
Converged root to diff. -0.000028 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.858140474777031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1933 %
|
||
|
||
Double Excitation Contribution : 3.8067 %
|
||
|
||
||T1||/||T2|| : 5.0269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.690156 |
|
||
| 3 3 | 1 2 | 285 | | -0.690156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060232 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196156
|
||
|
||
Printed all double excitations greater than 0.039021
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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= 0.508060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4867428385 13.2449463904
|
||
2 0.5025691654 13.6756026510
|
||
3 0.5063565514 13.7786626687
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.888325635146714
|
||
@@ 1 2 -459.872499308294721
|
||
@@ 1 3 -459.868711922217756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3418 % / 0.5216 %
|
||
|
||
||T1||/||T2|| : 10.7151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.664376 |
|
||
| 3 3 | 1 2 | 285 | | 0.664376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2476 % / 0.7065 %
|
||
|
||
||T1||/||T2|| : 10.1890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.255631 |
|
||
| 1 1 | 3 5 | 175 | | -0.226989 |
|
||
| 2 2 | 2 2 | 240 | | -0.610666 |
|
||
| 3 3 | 2 2 | 286 | | -0.610666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.006445 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.004342 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.004206 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.004068 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.005344 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.004027 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.009930 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007171 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005022 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.007405 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004670 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011334 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004703 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005028 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008531 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.005953 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004706 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004114 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004969 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.005243 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.006852 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.006254 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.006153 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004138 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005255 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004791 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.007120 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.004504 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.005439 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004844 |
|
||
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003933 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.004163 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.009930 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007171 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005022 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.007405 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004670 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011334 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004703 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005028 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008531 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.005953 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004706 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004114 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004969 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.005243 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.006852 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.006254 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.006153 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004138 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005255 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004791 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.007120 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.004504 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.005439 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004844 |
|
||
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003933 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.004163 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.013625 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005884 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009233 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007052 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008942 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004299 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007052 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008942 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005420 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007504 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004271 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004916 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007504 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004271 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004299 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004916 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.013625 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005884 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003985 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005320 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004418 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004393 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.005584 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006172 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004689 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014179 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006916 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005031 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005862 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.004723 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.008000 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003932 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008350 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004703 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014179 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006916 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005031 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.008000 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008350 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.007330 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.007330 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010648 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010648 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003985 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005320 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004418 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004393 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004703 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014179 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006916 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005031 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.008000 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008350 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.005584 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006172 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004689 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014179 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006916 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005031 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005862 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.004723 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.008000 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003932 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008350 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.007330 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.007330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
|
||
Printed all single excitations greater than 0.199044
|
||
|
||
|
||
Printed all double excitations greater than 0.003907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2140 % / 0.9403 %
|
||
|
||
||T1||/||T2|| : 9.2538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.697756 |
|
||
| 3 3 | 1 2 | 285 | | 0.697756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198842
|
||
|
||
|
||
Printed all double excitations greater than 0.021488
|
||
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= 0.506357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486742 13.244936
|
||
2 0.502569 13.675604
|
||
3 0.506356 13.778650
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.868712403167933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3418 % / 0.5216 %
|
||
|
||
||T1||/||T2|| : 10.7151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.664377 |
|
||
| 3 3 | 1 2 | 285 | | 0.664377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2476 % / 0.7065 %
|
||
|
||
||T1||/||T2|| : 10.1890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.255631 |
|
||
| 1 1 | 3 5 | 175 | | -0.226989 |
|
||
| 2 2 | 2 2 | 240 | | -0.610666 |
|
||
| 3 3 | 2 2 | 286 | | -0.610666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.006445 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.004342 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.004206 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.004068 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.005344 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.004027 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.009930 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007171 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005022 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.007405 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004670 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011334 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004703 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005028 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008531 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.005953 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004706 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004114 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004969 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.005243 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.006852 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.006254 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.006153 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004138 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005255 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004791 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.007120 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.004504 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.005439 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004844 |
|
||
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003933 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.004163 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.009930 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007171 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005022 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.007405 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004670 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011334 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004703 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005028 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008531 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.005953 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004706 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004114 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004969 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.005243 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.006852 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.006254 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.006153 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004138 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005255 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004791 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.007120 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.004504 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.005439 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004844 |
|
||
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003933 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.004163 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.013625 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005884 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009233 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007052 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008942 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004299 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007052 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008942 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005420 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007504 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004271 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004916 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007504 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004271 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004299 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004916 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.013625 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005884 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003985 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005320 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004418 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004393 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.005584 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006172 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004689 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014179 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006916 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005031 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005862 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.004723 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.008000 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003932 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008350 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004703 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014179 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006916 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005031 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.008000 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008350 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.007330 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.007330 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010648 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010648 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003985 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005320 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004418 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004393 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004703 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014179 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006916 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005031 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.008000 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008350 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.005584 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006172 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004689 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014179 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006916 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005031 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005862 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.004723 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.008000 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003932 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008350 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.007330 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.007330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
|
||
Printed all single excitations greater than 0.199044
|
||
|
||
|
||
Printed all double excitations greater than 0.003907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2140 % / 0.9403 %
|
||
|
||
||T1||/||T2|| : 9.2538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.697756 |
|
||
| 3 3 | 1 2 | 285 | | 0.697756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.047118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198842
|
||
|
||
|
||
Printed all double excitations greater than 0.021488
|
||
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= 0.502569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486742 13.244912
|
||
2 0.502569 13.675607
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.872499139551564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3418 % / 0.5216 %
|
||
|
||
||T1||/||T2|| : 10.7151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.664379 |
|
||
| 3 3 | 1 2 | 285 | | 0.664379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2476 % / 0.7065 %
|
||
|
||
||T1||/||T2|| : 10.1890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.255631 |
|
||
| 1 1 | 3 5 | 175 | | -0.226989 |
|
||
| 2 2 | 2 2 | 240 | | -0.610667 |
|
||
| 3 3 | 2 2 | 286 | | -0.610667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.006445 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.004342 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.004206 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.004068 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.005344 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | 0.004027 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | -0.009930 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007171 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.005022 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.007405 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004670 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.011334 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (+) 28814 | -0.004703 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.005028 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008531 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.005953 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.004706 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.004114 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.004969 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (+) 28616 | -0.005243 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.006852 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.006254 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.006153 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.004138 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005255 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (+) 29096 | -0.004791 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | (-) 29096 | 0.007120 |
|
||
| 2 1 2 1 | 7 4 2 5 | 245 176 | (-) 30066 | -0.004504 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | -0.005439 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.004844 |
|
||
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003933 |
|
||
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | 0.004163 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | -0.009930 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007171 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.005022 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.007405 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004670 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.011334 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (+) 40889 | 0.004703 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.005028 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008531 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.005953 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.004706 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.004114 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.004969 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (+) 40645 | -0.005243 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.006852 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.006254 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.006153 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.004138 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005255 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (+) 41217 | -0.004791 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | (-) 41217 | 0.007120 |
|
||
| 3 1 3 1 | 7 4 2 5 | 291 176 | (-) 42371 | -0.004504 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | -0.005439 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.004844 |
|
||
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003933 |
|
||
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | 0.004163 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.013625 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005884 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009233 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007052 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008942 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004299 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007052 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008942 |
|
||
| 3 2 3 2 | 2 2 2 2 | 286 240 | (+) 40995 | 0.005420 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007504 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004271 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004916 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007504 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004271 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004299 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004916 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.013625 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005884 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003985 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.005320 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004418 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004393 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.005584 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.006172 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.004689 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.014179 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006916 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005031 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005862 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.004723 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | (-) 60575 | 0.008000 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003932 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008350 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004703 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014179 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006916 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005031 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.008000 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.008350 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | -0.007330 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | 0.007330 |
|
||
| 4 1 3 2 | 3 5 2 2 | 215 163 | (+) 70446 | 0.010648 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010648 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003985 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.005320 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004418 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004393 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004703 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014179 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006916 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005031 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.008000 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.008350 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.005584 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.006172 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.004689 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.014179 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006916 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005031 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005862 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.004723 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | (-) 89368 | -0.008000 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003932 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008350 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | -0.007330 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.007330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
|
||
Printed all single excitations greater than 0.199044
|
||
|
||
|
||
Printed all double excitations greater than 0.003907
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.486742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.486738 13.244815
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.888330455096707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3418 % / 0.5216 %
|
||
|
||
||T1||/||T2|| : 10.7151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.664379 |
|
||
| 3 3 | 1 2 | 285 | | 0.664379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018584
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3662063087 9.9649805667
|
||
2 0.4367070799 11.8834041371
|
||
3 0.4860433468 13.2259122527
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.008862164946720
|
||
@@ 2 2 -459.938361393813636
|
||
@@ 2 3 -459.889025126856097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3954 %
|
||
|
||
Double Excitation Contribution : 4.6046 %
|
||
|
||
||T1||/||T2|| : 4.5516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.951026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.087859 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.195341
|
||
|
||
Printed all double excitations greater than 0.042917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8260 %
|
||
|
||
Double Excitation Contribution : 4.1740 %
|
||
|
||
||T1||/||T2|| : 4.7914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.649995 |
|
||
| 1 2 | 3 2 | 161 | | 0.666563 |
|
||
| 1 2 | 4 2 | 162 | | -0.206519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047117 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.195782
|
||
|
||
Printed all double excitations greater than 0.040861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2607 %
|
||
|
||
Double Excitation Contribution : 4.7393 %
|
||
|
||
||T1||/||T2|| : 4.4833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.703383 |
|
||
| 1 2 | 3 2 | 161 | | -0.655108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054202 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.063052 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.050711 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.065668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.195203
|
||
|
||
Printed all double excitations greater than 0.043540
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.486043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366207 9.965006
|
||
2 0.436709 11.883468
|
||
3 0.486045 13.225955
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.889023564519164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3954 %
|
||
|
||
Double Excitation Contribution : 4.6046 %
|
||
|
||
||T1||/||T2|| : 4.5516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.951026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.087859 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.195341
|
||
|
||
Printed all double excitations greater than 0.042917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8260 %
|
||
|
||
Double Excitation Contribution : 4.1740 %
|
||
|
||
||T1||/||T2|| : 4.7914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.650000 |
|
||
| 1 2 | 3 2 | 161 | | 0.666559 |
|
||
| 1 2 | 4 2 | 162 | | -0.206519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047117 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.195782
|
||
|
||
Printed all double excitations greater than 0.040861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2607 %
|
||
|
||
Double Excitation Contribution : 4.7393 %
|
||
|
||
||T1||/||T2|| : 4.4833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.703376 |
|
||
| 1 2 | 3 2 | 161 | | -0.655115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.054202 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.063052 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.050711 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.065668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.195203
|
||
|
||
Printed all double excitations greater than 0.043540
|
||
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= 0.436709
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366262 9.966503
|
||
2 0.436770 11.885124
|
||
|
||
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.938298199170788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4143 %
|
||
|
||
Double Excitation Contribution : 4.5857 %
|
||
|
||
||T1||/||T2|| : 4.5615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.951133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.087565 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.066865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.195360
|
||
|
||
Printed all double excitations greater than 0.042829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8359 %
|
||
|
||
Double Excitation Contribution : 4.1641 %
|
||
|
||
||T1||/||T2|| : 4.7974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.650060 |
|
||
| 1 2 | 3 2 | 161 | | 0.666585 |
|
||
| 1 2 | 4 2 | 162 | | -0.206479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.047011 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.195792
|
||
|
||
Printed all double excitations greater than 0.040812
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366337 9.968543
|
||
|
||
Converged root to diff. -0.000075 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.008731233066328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4385 %
|
||
|
||
Double Excitation Contribution : 4.5615 %
|
||
|
||
||T1||/||T2|| : 4.5741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.951265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.087190 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.066474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.195385
|
||
|
||
Printed all double excitations greater than 0.042715
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.480233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3549955022 9.6599190030
|
||
2 0.4026375678 10.9563255560
|
||
3 0.4781579723 13.0113402960
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.020072971472416
|
||
@@ 2 2 -459.972430905820886
|
||
@@ 2 3 -459.896910501413402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2996 % / 1.0257 %
|
||
|
||
||T1||/||T2|| : 8.6286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.937102 |
|
||
| 1 2 | 4 2 | 162 | | 0.256891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.037651 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.025680 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.032789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198670
|
||
|
||
|
||
Printed all double excitations greater than 0.023025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1858 % / 0.7840 %
|
||
|
||
||T1||/||T2|| : 10.1051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.207318 |
|
||
| 1 2 | 2 2 | 160 | | 0.546166 |
|
||
| 1 2 | 3 2 | 161 | | 0.741942 |
|
||
| 1 2 | 4 2 | 162 | | -0.230843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005135 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005414 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005462 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.005325 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004026 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004031 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008040 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005138 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010528 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.006513 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008562 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004869 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006479 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004207 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006333 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.004601 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006597 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006630 |
|
||
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004300 |
|
||
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.004009 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.009360 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.013258 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004509 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006404 |
|
||
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004173 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.007468 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.008808 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006792 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005350 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008065 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004082 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004414 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006053 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.016791 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009538 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006479 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005666 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005511 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004752 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004842 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004079 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004698 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005576 |
|
||
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.004168 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004737 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005539 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005325 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006663 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006703 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007517 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005813 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007373 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.008755 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005404 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.004361 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.006665 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.010771 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005383 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007127 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.005074 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.005558 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.007538 |
|
||
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004479 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.007738 |
|
||
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004040 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.008337 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009112 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005861 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005811 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004195 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.006767 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.015383 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005173 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004073 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008009 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005666 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.004051 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004629 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.010052 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005991 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.013809 |
|
||
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004134 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006740 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.006302 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009617 |
|
||
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004349 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004484 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005734 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004734 |
|
||
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.004300 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.004359 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016899 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.006589 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006810 |
|
||
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004173 |
|
||
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004255 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004296 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005542 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004387 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006343 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004387 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005721 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.004051 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004629 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.010052 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005991 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.013809 |
|
||
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004134 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.006302 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009617 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005813 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007373 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005576 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.004978 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.004168 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.006317 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004266 |
|
||
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004300 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005861 |
|
||
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004349 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006740 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004195 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005350 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004030 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.005589 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004540 |
|
||
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004173 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005666 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.005391 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.004213 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005726 |
|
||
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004116 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.006159 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004253 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005734 |
|
||
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004173 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199028
|
||
|
||
|
||
Printed all double excitations greater than 0.003939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 1.0554 %
|
||
|
||
||T1||/||T2|| : 8.5826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.784788 |
|
||
| 1 2 | 3 2 | 161 | | -0.579262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.025492 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.029466 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.034792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023146
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.354994 9.659871
|
||
2 0.402638 10.956329
|
||
3 0.478157 13.011306
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.896911752205938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2996 % / 1.0257 %
|
||
|
||
||T1||/||T2|| : 8.6286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.937105 |
|
||
| 1 2 | 4 2 | 162 | | 0.256888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.037651 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.025680 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.032789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198670
|
||
|
||
|
||
Printed all double excitations greater than 0.023025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1858 % / 0.7840 %
|
||
|
||
||T1||/||T2|| : 10.1051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.207304 |
|
||
| 1 2 | 2 2 | 160 | | 0.546171 |
|
||
| 1 2 | 3 2 | 161 | | 0.741942 |
|
||
| 1 2 | 4 2 | 162 | | -0.230847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005135 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005414 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005462 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.005325 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004026 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004031 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008040 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005138 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010528 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.006513 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008562 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004870 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006479 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004207 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006333 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.004601 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006597 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006630 |
|
||
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004300 |
|
||
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.004009 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.009361 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.013258 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004509 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006404 |
|
||
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004173 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.007468 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.008808 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006792 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005350 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008065 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004082 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004414 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006053 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.016791 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009538 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006479 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005666 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005511 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004752 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004842 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004079 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004698 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005576 |
|
||
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.004168 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004737 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005539 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005325 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006663 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006703 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007517 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005813 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007373 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.008754 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005404 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.004361 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.006665 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.010771 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005383 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007127 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.005074 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.005559 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.007538 |
|
||
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004479 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.007738 |
|
||
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004040 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.008337 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009111 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005861 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005811 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004195 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.006767 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.015383 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005173 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004073 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008009 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005666 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.004050 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004629 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.010052 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005991 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.013809 |
|
||
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004134 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006740 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.006302 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009617 |
|
||
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004349 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004484 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005734 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004734 |
|
||
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.004300 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.004359 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016899 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.006589 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006810 |
|
||
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004173 |
|
||
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004255 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004296 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005542 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004387 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006343 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004387 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005721 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.004050 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004629 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.010052 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005991 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.013809 |
|
||
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004134 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.006302 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009617 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005813 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007373 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005576 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.004978 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.004168 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.006317 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004266 |
|
||
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004300 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005861 |
|
||
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004349 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006740 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004195 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005350 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004030 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.005589 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004540 |
|
||
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004173 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005666 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.005391 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.004213 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005726 |
|
||
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004116 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.006159 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004253 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005734 |
|
||
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004173 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199028
|
||
|
||
|
||
Printed all double excitations greater than 0.003939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 1.0554 %
|
||
|
||
||T1||/||T2|| : 8.5826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.784784 |
|
||
| 1 2 | 3 2 | 161 | | -0.579267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.025492 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.029466 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.034792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023146
|
||
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= 0.402638
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355063 9.661764
|
||
2 0.402709 10.958266
|
||
|
||
Converged root to diff. -0.000071 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.972359590778467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2974 % / 1.0197 %
|
||
|
||
||T1||/||T2|| : 8.6562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.937168 |
|
||
| 1 2 | 4 2 | 162 | | 0.256845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.037458 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.025483 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.032573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198679
|
||
|
||
|
||
Printed all double excitations greater than 0.022952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1850 % / 0.7814 %
|
||
|
||
||T1||/||T2|| : 10.1229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.207269 |
|
||
| 1 2 | 2 2 | 160 | | 0.546212 |
|
||
| 1 2 | 3 2 | 161 | | 0.741953 |
|
||
| 1 2 | 4 2 | 162 | | -0.230845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005125 |
|
||
| 2 1 1 1 | 1 1 2 4 | 24 130 | (-) 28791 | 0.005407 |
|
||
| 2 1 1 1 | 2 1 2 4 | 25 130 | (-) 28792 | -0.005454 |
|
||
| 2 1 1 1 | 6 1 2 4 | 29 130 | (-) 28796 | 0.005321 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004022 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | 0.004029 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008028 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | -0.005129 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | -0.010512 |
|
||
| 1 1 2 1 | 23 43 2 3 | 181 129 | (-) 28725 | -0.006504 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.008548 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004868 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | 0.006477 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004199 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.006301 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.004583 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.006582 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | 0.006620 |
|
||
| 2 2 1 2 | 18 5 5 1 | 110 220 | (-) 48947 | 0.004294 |
|
||
| 2 2 1 2 | 22 5 5 1 | 114 220 | (-) 48951 | -0.004007 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.009313 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.013200 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | 0.004501 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | -0.006395 |
|
||
| 2 2 1 2 | 20 6 2 1 | 43 221 | (-) 49103 | 0.004172 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.007429 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | 0.008766 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | -0.006770 |
|
||
| 2 2 1 2 | 14 7 1 1 | 14 222 | (-) 49297 | 0.005341 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | -0.008053 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004075 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004413 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | 0.006051 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.016749 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.009524 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.006474 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005664 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005509 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | -0.004735 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | -0.004828 |
|
||
| 2 2 1 2 | 7 8 5 1 | 99 223 | (-) 49605 | 0.004076 |
|
||
| 2 2 1 2 | 23 10 1 1 | 23 225 | (-) 49975 | -0.004691 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.005560 |
|
||
| 2 2 1 2 | 23 10 3 1 | 69 225 | (+) 50021 | -0.004159 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | 0.004725 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.005529 |
|
||
| 2 2 1 2 | 14 11 5 1 | 106 226 | (-) 50281 | -0.005316 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.006653 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006689 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.007503 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | -0.005812 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007370 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.008703 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005382 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.004353 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.006613 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.010704 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005355 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007093 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.005064 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | -0.005534 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | 0.007514 |
|
||
| 1 2 2 2 | 39 5 1 1 | 154 220 | (-) 48991 | -0.004469 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | 0.007725 |
|
||
| 1 2 2 2 | 3 5 2 1 | 161 220 | (-) 48998 | 0.004038 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | 0.008319 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.009101 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.005853 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.005808 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004192 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | 0.006738 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.015328 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (+) 49407 | -0.005160 |
|
||
| 1 2 2 2 | 9 7 1 1 | 124 222 | (-) 49407 | 0.004066 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.007999 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005664 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.004041 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | -0.004623 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | -0.010039 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.005983 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.013790 |
|
||
| 1 2 2 2 | 23 9 1 1 | 138 224 | (-) 49867 | 0.004131 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | 0.006734 |
|
||
| 1 2 2 2 | 21 9 2 1 | 179 224 | (-) 49908 | -0.006290 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | -0.009602 |
|
||
| 1 2 2 2 | 24 9 2 1 | 182 224 | (-) 49911 | 0.004344 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.004466 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | 0.005722 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (-) 50327 | -0.004724 |
|
||
| 1 2 2 2 | 9 12 1 1 | 124 227 | (-) 50522 | 0.004290 |
|
||
| 1 2 2 2 | 26 20 2 1 | 184 235 | (-) 52366 | -0.004355 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.016846 |
|
||
| 4 2 3 2 | 5 5 2 1 | 217 220 | (-) 49054 | 0.006578 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | -0.006805 |
|
||
| 4 2 3 2 | 8 5 2 1 | 220 220 | (-) 49057 | -0.004172 |
|
||
| 4 2 3 2 | 9 5 2 1 | 221 220 | (-) 49058 | -0.004253 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004290 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | -0.005530 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | 0.004377 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.006331 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (-) 50830 | 0.004380 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | -0.005714 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.004041 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | 0.004623 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | 0.010039 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.005983 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.013790 |
|
||
| 2 3 1 3 | 9 9 5 2 | 101 293 | (-) 65217 | -0.004131 |
|
||
| 1 3 2 3 | 27 9 1 2 | 142 293 | (-) 65258 | 0.006290 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | 0.009602 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | -0.005812 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007370 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.005560 |
|
||
| 4 3 3 3 | 7 9 1 2 | 208 293 | (-) 65324 | -0.004968 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (+) 65325 | 0.004159 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | 0.006307 |
|
||
| 4 3 3 3 | 1 9 2 2 | 213 293 | (-) 65329 | -0.004262 |
|
||
| 4 3 1 1 | 11 6 4 3 | 44 52 | (-) 76002 | 0.004294 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.005853 |
|
||
| 3 3 2 1 | 12 22 2 3 | 90 68 | (-) 78400 | -0.004344 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | -0.006734 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004192 |
|
||
| 2 3 3 1 | 22 22 2 3 | 146 68 | (-) 78456 | 0.005341 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.004019 |
|
||
| 4 4 1 2 | 4 7 2 1 | 15 122 | (-) 86263 | 0.005579 |
|
||
| 4 4 1 2 | 11 8 3 1 | 33 123 | (-) 86428 | -0.004534 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | -0.003932 |
|
||
| 4 4 1 2 | 11 2 2 2 | 22 128 | (-) 87152 | -0.004172 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005664 |
|
||
| 4 4 1 2 | 10 3 1 2 | 10 129 | (-) 87287 | -0.005388 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.004199 |
|
||
| 3 4 2 2 | 16 6 1 1 | 71 121 | (-) 86172 | -0.005717 |
|
||
| 3 4 2 2 | 11 8 2 1 | 89 123 | (-) 86484 | -0.004107 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | -0.006150 |
|
||
| 3 4 2 2 | 23 3 2 2 | 101 129 | (-) 87378 | 0.004250 |
|
||
| 2 4 3 2 | 23 7 2 1 | 147 122 | (-) 86395 | 0.005726 |
|
||
| 2 1 3 3 | 13 17 2 2 | 137 197 | (-) 97410 | -0.004172 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199031
|
||
|
||
|
||
Printed all double excitations greater than 0.003932
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.355063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355106 9.662934
|
||
|
||
Converged root to diff. -0.000043 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.019962176262368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6876 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 1.0163 %
|
||
|
||
||T1||/||T2|| : 8.6716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.937204 |
|
||
| 1 2 | 4 2 | 162 | | 0.256819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.037357 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.025386 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.032465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022912
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3662063087 9.9649805667
|
||
2 0.4367070799 11.8834041371
|
||
3 0.4860433468 13.2259122527
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.008862164946891
|
||
@@ 3 2 -459.938361393813807
|
||
@@ 3 3 -459.889025126856893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3954 %
|
||
|
||
Double Excitation Contribution : 4.6046 %
|
||
|
||
||T1||/||T2|| : 4.5516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.951026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.087859 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.195341
|
||
|
||
Printed all double excitations greater than 0.042917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8260 %
|
||
|
||
Double Excitation Contribution : 4.1740 %
|
||
|
||
||T1||/||T2|| : 4.7914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.649995 |
|
||
| 1 3 | 3 2 | 183 | | 0.666563 |
|
||
| 1 3 | 4 2 | 184 | | -0.206519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047614 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.195782
|
||
|
||
Printed all double excitations greater than 0.040861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2607 %
|
||
|
||
Double Excitation Contribution : 4.7393 %
|
||
|
||
||T1||/||T2|| : 4.4833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.703383 |
|
||
| 1 3 | 3 2 | 183 | | -0.655108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054202 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.065668 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.050711 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.063052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.195203
|
||
|
||
Printed all double excitations greater than 0.043540
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.486043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366207 9.965006
|
||
2 0.436709 11.883468
|
||
3 0.486045 13.225955
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.889023564520357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3954 %
|
||
|
||
Double Excitation Contribution : 4.6046 %
|
||
|
||
||T1||/||T2|| : 4.5516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.951026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.087859 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.195341
|
||
|
||
Printed all double excitations greater than 0.042917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8260 %
|
||
|
||
Double Excitation Contribution : 4.1740 %
|
||
|
||
||T1||/||T2|| : 4.7914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.650000 |
|
||
| 1 3 | 3 2 | 183 | | 0.666559 |
|
||
| 1 3 | 4 2 | 184 | | -0.206519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047614 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.195782
|
||
|
||
Printed all double excitations greater than 0.040861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2607 %
|
||
|
||
Double Excitation Contribution : 4.7393 %
|
||
|
||
||T1||/||T2|| : 4.4833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.703376 |
|
||
| 1 3 | 3 2 | 183 | | -0.655115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.054202 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.065668 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.050711 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.063052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.195203
|
||
|
||
Printed all double excitations greater than 0.043540
|
||
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= 0.436709
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366262 9.966503
|
||
2 0.436770 11.885124
|
||
|
||
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.938298199171015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4143 %
|
||
|
||
Double Excitation Contribution : 4.5857 %
|
||
|
||
||T1||/||T2|| : 4.5615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.951133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.087565 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.066865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.195360
|
||
|
||
Printed all double excitations greater than 0.042829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8359 %
|
||
|
||
Double Excitation Contribution : 4.1641 %
|
||
|
||
||T1||/||T2|| : 4.7974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.650060 |
|
||
| 1 3 | 3 2 | 183 | | 0.666585 |
|
||
| 1 3 | 4 2 | 184 | | -0.206479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047489 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.047011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.195792
|
||
|
||
Printed all double excitations greater than 0.040812
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366337 9.968543
|
||
|
||
Converged root to diff. -0.000075 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.008731233066385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4385 %
|
||
|
||
Double Excitation Contribution : 4.5615 %
|
||
|
||
||T1||/||T2|| : 4.5741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.951265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.087190 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.066474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.195385
|
||
|
||
Printed all double excitations greater than 0.042715
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.480233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3549955022 9.6599190030
|
||
2 0.4026375678 10.9563255560
|
||
3 0.4781579723 13.0113402960
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.020072971472530
|
||
@@ 3 2 -459.972430905820886
|
||
@@ 3 3 -459.896910501413913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2996 % / 1.0257 %
|
||
|
||
||T1||/||T2|| : 8.6286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.937102 |
|
||
| 1 3 | 4 2 | 184 | | 0.256891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.037651 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.032789 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.025680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198670
|
||
|
||
|
||
Printed all double excitations greater than 0.023025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1858 % / 0.7840 %
|
||
|
||
||T1||/||T2|| : 10.1051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.207318 |
|
||
| 1 3 | 2 2 | 182 | | 0.546166 |
|
||
| 1 3 | 3 2 | 183 | | 0.741942 |
|
||
| 1 3 | 4 2 | 184 | | -0.230843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005135 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005414 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005462 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.005325 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004026 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.004051 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004629 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.010052 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005991 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.013809 |
|
||
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004134 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.006302 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009617 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005813 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007373 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004031 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008040 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005138 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010528 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.006513 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008562 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004869 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006479 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.004978 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.006317 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004266 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004207 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.008755 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005404 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.004361 |
|
||
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004040 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.013258 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006404 |
|
||
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004173 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016899 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.006589 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006810 |
|
||
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004173 |
|
||
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004255 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.008337 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009112 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005861 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005811 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004195 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.007468 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.008808 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006792 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005350 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008065 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004082 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004414 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006053 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.006302 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009617 |
|
||
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004349 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004296 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004737 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005539 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005542 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004387 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006343 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004387 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005721 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007517 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006333 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.004601 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004698 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.010771 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007127 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.005074 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006597 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006630 |
|
||
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004300 |
|
||
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.004009 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.005558 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.007538 |
|
||
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004479 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.007738 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.015383 |
|
||
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004073 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008009 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005666 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.016791 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009538 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006479 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005666 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005511 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004752 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004842 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004079 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.004051 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004629 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.010052 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005991 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.013809 |
|
||
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004134 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006740 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004734 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005325 |
|
||
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.004300 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006663 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005813 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007373 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.004359 |
|
||
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004300 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005861 |
|
||
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004349 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006740 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004195 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005350 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005666 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.006665 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.009360 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.006767 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005576 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.004213 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004484 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005726 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005173 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004116 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.004168 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.006159 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004253 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004030 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004540 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005576 |
|
||
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.004168 |
|
||
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004173 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005383 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.005589 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005734 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006703 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005734 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004509 |
|
||
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004173 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005666 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.005391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199028
|
||
|
||
|
||
Printed all double excitations greater than 0.003939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 1.0554 %
|
||
|
||
||T1||/||T2|| : 8.5826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.784788 |
|
||
| 1 3 | 3 2 | 183 | | -0.579262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.029466 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.034792 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.025492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023146
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.354994 9.659871
|
||
2 0.402638 10.956329
|
||
3 0.478157 13.011306
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.896911752206734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2996 % / 1.0257 %
|
||
|
||
||T1||/||T2|| : 8.6286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.937105 |
|
||
| 1 3 | 4 2 | 184 | | 0.256888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.037651 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.032789 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.025680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198670
|
||
|
||
|
||
Printed all double excitations greater than 0.023025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1858 % / 0.7840 %
|
||
|
||
||T1||/||T2|| : 10.1051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.207304 |
|
||
| 1 3 | 2 2 | 182 | | 0.546171 |
|
||
| 1 3 | 3 2 | 183 | | 0.741942 |
|
||
| 1 3 | 4 2 | 184 | | -0.230847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005135 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005414 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005462 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.005325 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004026 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.004050 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004629 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.010052 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005991 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.013809 |
|
||
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004134 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.006302 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009617 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005813 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007373 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004031 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008040 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005138 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010528 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.006513 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008562 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004870 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006479 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.004978 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.006317 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004266 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004207 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.008754 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005404 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.004361 |
|
||
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004040 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.013258 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006404 |
|
||
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004173 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016899 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.006589 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006810 |
|
||
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004173 |
|
||
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004255 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.008337 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009111 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005861 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005811 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004195 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.007468 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.008808 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006792 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005350 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008065 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004082 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004414 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006053 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.006302 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009617 |
|
||
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004349 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004296 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004737 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005539 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005542 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004387 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006343 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004387 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005721 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007517 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006333 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.004601 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004698 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.010771 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007127 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.005074 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006597 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006630 |
|
||
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004300 |
|
||
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.004009 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.005559 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.007538 |
|
||
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004479 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.007738 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.015383 |
|
||
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004073 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008009 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005666 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.016791 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009538 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006479 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005666 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005511 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004752 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004842 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004079 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.004050 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004629 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.010052 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005991 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.013809 |
|
||
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004134 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006740 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004734 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005325 |
|
||
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.004300 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006663 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005813 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007373 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.004359 |
|
||
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004300 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005861 |
|
||
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004349 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006740 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004195 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005350 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005666 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.006665 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.009361 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.006767 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005576 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.004213 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004484 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005726 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005173 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004116 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.004168 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.006159 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004253 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004030 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004540 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005576 |
|
||
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.004168 |
|
||
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004173 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005383 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.005589 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005734 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006703 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005734 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004509 |
|
||
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004173 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005666 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.005391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199028
|
||
|
||
|
||
Printed all double excitations greater than 0.003939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 1.0554 %
|
||
|
||
||T1||/||T2|| : 8.5826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.784784 |
|
||
| 1 3 | 3 2 | 183 | | -0.579267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.029466 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.034792 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.025492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023146
|
||
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= 0.402638
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355063 9.661764
|
||
2 0.402709 10.958266
|
||
|
||
Converged root to diff. -0.000071 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.972359590778638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2974 % / 1.0197 %
|
||
|
||
||T1||/||T2|| : 8.6562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.937168 |
|
||
| 1 3 | 4 2 | 184 | | 0.256845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.037458 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.032573 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.025483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198679
|
||
|
||
|
||
Printed all double excitations greater than 0.022952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1850 % / 0.7814 %
|
||
|
||
||T1||/||T2|| : 10.1229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.207269 |
|
||
| 1 3 | 2 2 | 182 | | 0.546212 |
|
||
| 1 3 | 3 2 | 183 | | 0.741953 |
|
||
| 1 3 | 4 2 | 184 | | -0.230845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | -0.005125 |
|
||
| 3 1 1 1 | 1 1 4 4 | 70 130 | (-) 28837 | 0.005407 |
|
||
| 3 1 1 1 | 2 1 4 4 | 71 130 | (-) 28838 | -0.005454 |
|
||
| 3 1 1 1 | 6 1 4 4 | 75 130 | (-) 28842 | 0.005321 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004022 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.004041 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | 0.004623 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | 0.010039 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.005983 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.013790 |
|
||
| 3 1 1 1 | 13 3 1 5 | 13 175 | (-) 38815 | -0.004131 |
|
||
| 3 1 1 1 | 8 3 3 5 | 54 175 | (-) 38856 | 0.006290 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | 0.009602 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | -0.005812 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007370 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | 0.004029 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008028 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | -0.005129 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | -0.010512 |
|
||
| 1 1 3 1 | 1 43 2 3 | 181 129 | (-) 28725 | -0.006504 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.008548 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004868 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | 0.006477 |
|
||
| 1 1 3 1 | 29 3 1 5 | 166 175 | (-) 38968 | -0.004968 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | 0.006307 |
|
||
| 1 1 3 1 | 34 3 1 5 | 171 175 | (-) 38973 | -0.004262 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004199 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.008703 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005382 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.004353 |
|
||
| 3 2 1 2 | 2 13 1 2 | 2 251 | (-) 55752 | 0.004038 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.013200 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | -0.006395 |
|
||
| 3 2 1 2 | 15 13 3 2 | 61 251 | (-) 55811 | 0.004172 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.016846 |
|
||
| 3 2 1 2 | 12 13 5 2 | 104 251 | (-) 55854 | 0.006578 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | -0.006805 |
|
||
| 3 2 1 2 | 15 13 5 2 | 107 251 | (-) 55857 | -0.004172 |
|
||
| 3 2 1 2 | 16 13 5 2 | 108 251 | (-) 55858 | -0.004253 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | 0.008319 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.009101 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.005853 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.005808 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004192 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.007429 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | 0.008766 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | -0.006770 |
|
||
| 3 2 1 2 | 9 14 4 2 | 78 252 | (-) 56051 | -0.005341 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | -0.008053 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004075 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004413 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | 0.006051 |
|
||
| 3 2 1 2 | 20 17 1 2 | 20 255 | (-) 56662 | 0.006290 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | 0.009602 |
|
||
| 3 2 1 2 | 23 17 1 2 | 23 255 | (-) 56665 | 0.004344 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004290 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | 0.004725 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.005529 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | -0.005530 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | 0.004377 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.006331 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (-) 57584 | 0.004380 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | -0.005714 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.007503 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.006301 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.004583 |
|
||
| 4 2 2 2 | 7 17 2 2 | 133 255 | (-) 56775 | 0.004691 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.010704 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007093 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.005064 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.006582 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | 0.006620 |
|
||
| 1 2 3 2 | 37 12 1 2 | 174 250 | (-) 55701 | -0.004294 |
|
||
| 1 2 3 2 | 41 12 1 2 | 178 250 | (-) 55705 | -0.004007 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | -0.005534 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | 0.007514 |
|
||
| 1 2 3 2 | 38 12 2 2 | 218 250 | (-) 55745 | -0.004469 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | 0.007725 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.015328 |
|
||
| 1 2 3 2 | 5 14 1 2 | 142 252 | (-) 56115 | 0.004066 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.007999 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005664 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.016749 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.009524 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.006474 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005664 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005509 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | -0.004735 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | -0.004828 |
|
||
| 1 2 3 2 | 26 15 1 2 | 163 253 | (-) 56359 | 0.004076 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.004041 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | 0.004623 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | 0.010039 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.005983 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.013790 |
|
||
| 1 2 3 2 | 22 16 2 2 | 202 254 | (-) 56621 | -0.004131 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | 0.006734 |
|
||
| 1 2 3 2 | 33 18 1 2 | 170 256 | (-) 57035 | -0.004724 |
|
||
| 1 2 3 2 | 36 18 2 2 | 216 256 | (-) 57081 | -0.005316 |
|
||
| 1 2 3 2 | 8 19 2 2 | 188 257 | (-) 57276 | 0.004290 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.006653 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | 0.005812 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007370 |
|
||
| 3 3 1 3 | 2 5 2 1 | 25 266 | (-) 59120 | -0.004355 |
|
||
| 4 2 1 1 | 11 6 2 3 | 22 52 | (-) 75980 | 0.004294 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.005853 |
|
||
| 4 2 1 1 | 7 23 3 3 | 29 69 | (-) 78486 | -0.004344 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | -0.006734 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004192 |
|
||
| 2 2 3 1 | 23 22 1 3 | 124 68 | (-) 78434 | 0.005341 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005664 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.006613 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.009313 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | -0.006738 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.005560 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.004199 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.004466 |
|
||
| 4 1 1 2 | 6 33 4 2 | 39 191 | (-) 96430 | -0.005717 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (+) 96720 | 0.005160 |
|
||
| 4 1 1 2 | 2 35 4 2 | 35 193 | (-) 96720 | -0.004107 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (+) 96722 | -0.004159 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | 0.006150 |
|
||
| 4 1 1 2 | 3 41 5 2 | 47 199 | (-) 97614 | -0.004250 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.004019 |
|
||
| 3 1 2 2 | 9 35 2 2 | 87 193 | (-) 96772 | -0.004534 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.005560 |
|
||
| 2 1 3 2 | 18 8 1 1 | 119 123 | (+) 86514 | -0.004159 |
|
||
| 2 1 3 2 | 23 12 2 1 | 147 127 | (-) 87130 | -0.004172 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005355 |
|
||
| 2 1 3 2 | 7 33 1 2 | 108 191 | (-) 96499 | -0.005579 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | -0.005722 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006689 |
|
||
| 2 1 3 2 | 14 34 1 2 | 115 192 | (-) 96653 | 0.005726 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | -0.004501 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | 0.003932 |
|
||
| 2 1 3 2 | 14 39 1 2 | 115 197 | (-) 97388 | -0.004172 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005664 |
|
||
| 2 1 3 2 | 1 40 2 2 | 125 198 | (-) 97545 | -0.005388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199031
|
||
|
||
|
||
Printed all double excitations greater than 0.003932
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.355063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355106 9.662934
|
||
|
||
Converged root to diff. -0.000043 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.019962176262482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6876 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 1.0163 %
|
||
|
||
||T1||/||T2|| : 8.6716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.937204 |
|
||
| 1 3 | 4 2 | 184 | | 0.256819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.037357 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.032465 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.025386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022912
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.562068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5168710478 14.0647766695
|
||
2 0.5206029896 14.1663279715
|
||
3 0.5610791487 15.2677402874
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.858197425836750
|
||
@@ 4 2 -459.854465484041782
|
||
@@ 4 3 -459.813989324968759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3916 %
|
||
|
||
Double Excitation Contribution : 4.6084 %
|
||
|
||
||T1||/||T2|| : 4.5497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687272 |
|
||
| 3 2 | 1 2 | 79 | | 0.687272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063851 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056366 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056366 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195337
|
||
|
||
Printed all double excitations greater than 0.042934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5639 %
|
||
|
||
Double Excitation Contribution : 4.4361 %
|
||
|
||
||T1||/||T2|| : 4.6414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.687560 |
|
||
| 3 2 | 1 2 | 79 | | 0.687560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053746 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053746 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053746 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195514
|
||
|
||
Printed all double excitations greater than 0.042124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9230 %
|
||
|
||
Double Excitation Contribution : 4.0770 %
|
||
|
||
||T1||/||T2|| : 4.8506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.687403 |
|
||
| 3 2 | 2 2 | 80 | | 0.687403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009636 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010975 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009636 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010975 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010130 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.012134 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016764 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032883 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016309 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032883 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016309 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012467 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.011331 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.021875 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.009148 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.008207 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019983 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.021875 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.008207 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019983 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032883 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.021875 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016309 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.008207 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019983 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010130 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012467 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.012134 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.011331 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016764 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032883 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.021875 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.009148 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016309 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.008207 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019983 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012150 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016143 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008270 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008270 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.012150 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012150 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.012150 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016143 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.008270 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016143 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016143 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.008270 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012287 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.011421 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.016396 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011989 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012287 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.008798 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.012134 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014575 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020097 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011491 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008880 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018735 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013814 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020917 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012220 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.016396 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009266 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034760 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016482 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014458 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018735 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012598 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008526 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009351 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008684 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020917 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012220 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.016396 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012287 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.010500 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009471 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018414 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020917 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.010019 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012220 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018213 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010584 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018735 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010787 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008115 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018735 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009266 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.011421 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.016396 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011989 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012287 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.008798 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016482 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014458 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018735 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012598 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.012134 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014575 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010787 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008115 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018735 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018735 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013814 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018213 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008526 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009351 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.010500 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009471 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018414 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020917 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.010019 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012220 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010584 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018735 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034760 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020097 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011491 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008880 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.195881
|
||
|
||
Printed all double excitations greater than 0.008077
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.561079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516872 14.064798
|
||
2 0.520604 14.166345
|
||
3 0.561080 15.267763
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.813988502690336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3916 %
|
||
|
||
Double Excitation Contribution : 4.6084 %
|
||
|
||
||T1||/||T2|| : 4.5497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687272 |
|
||
| 3 2 | 1 2 | 79 | | 0.687272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063851 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056366 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056366 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195337
|
||
|
||
Printed all double excitations greater than 0.042934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5639 %
|
||
|
||
Double Excitation Contribution : 4.4361 %
|
||
|
||
||T1||/||T2|| : 4.6414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.687560 |
|
||
| 3 2 | 1 2 | 79 | | 0.687560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053746 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053746 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053746 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195514
|
||
|
||
Printed all double excitations greater than 0.042124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9230 %
|
||
|
||
Double Excitation Contribution : 4.0770 %
|
||
|
||
||T1||/||T2|| : 4.8506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.687403 |
|
||
| 3 2 | 2 2 | 80 | | 0.687403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009636 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010975 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009636 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010975 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.010130 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.012134 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.016764 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032883 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016309 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032883 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016309 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012467 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.011331 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.021875 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.009148 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.008207 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.019983 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.021875 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.008207 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019983 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032883 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.021875 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016309 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.008207 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019983 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.010130 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012467 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.012134 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.011331 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.016764 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032883 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.021875 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.009148 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016309 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.008207 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.019983 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012150 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016143 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008270 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008270 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.012150 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012150 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.012150 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016143 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.008270 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016143 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016143 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.008270 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012287 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.011421 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.016396 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011989 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.012287 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.008798 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.012134 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014575 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020097 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011491 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008880 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018735 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013814 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.020917 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.012220 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.016396 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009266 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.034760 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016482 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014458 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018735 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.012598 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008526 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009351 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | 75693 | -0.008684 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.020917 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.012220 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.016396 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012287 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.010500 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.009471 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018414 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.020917 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.010019 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012220 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.018213 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010584 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018735 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010787 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008115 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018735 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009266 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.011421 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.016396 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011989 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.012287 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.008798 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016482 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014458 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018735 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.012598 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.012134 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014575 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010787 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008115 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018735 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018735 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013814 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.018213 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008526 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009351 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.010500 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.009471 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018414 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.020917 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.010019 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012220 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010584 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018735 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.034760 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020097 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011491 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008880 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | 89815 | 0.008684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.195881
|
||
|
||
Printed all double excitations greater than 0.008077
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516921 14.066145
|
||
2 0.520646 14.167490
|
||
|
||
Converged root to diff. -0.000042 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.854422762642400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4041 %
|
||
|
||
Double Excitation Contribution : 4.5959 %
|
||
|
||
||T1||/||T2|| : 4.5562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687319 |
|
||
| 3 2 | 1 2 | 79 | | 0.687319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063748 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056239 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056239 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195350
|
||
|
||
Printed all double excitations greater than 0.042876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5761 %
|
||
|
||
Double Excitation Contribution : 4.4239 %
|
||
|
||
||T1||/||T2|| : 4.6481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.687604 |
|
||
| 3 2 | 1 2 | 79 | | 0.687604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053618 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053618 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053618 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195526
|
||
|
||
Printed all double excitations greater than 0.042066
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.516921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516924 14.066223
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.858144261813379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4041 %
|
||
|
||
Double Excitation Contribution : 4.5959 %
|
||
|
||
||T1||/||T2|| : 4.5562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687319 |
|
||
| 3 2 | 1 2 | 79 | | 0.687319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063748 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056239 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056239 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195350
|
||
|
||
Printed all double excitations greater than 0.042876
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.537232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5063293419 13.7779222587
|
||
2 0.5215445656 14.1919495564
|
||
3 0.5370040945 14.6126247388
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.868739131786526
|
||
@@ 4 2 -459.853523908093393
|
||
@@ 4 3 -459.838064379128696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2144 % / 0.9422 %
|
||
|
||
||T1||/||T2|| : 9.2446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.697750 |
|
||
| 3 2 | 1 2 | 79 | | 0.697750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025811 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198840
|
||
|
||
|
||
Printed all double excitations greater than 0.021509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6296 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2325 % / 1.1379 %
|
||
|
||
||T1||/||T2|| : 8.4836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.698814 |
|
||
| 3 2 | 1 2 | 79 | | 0.698814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031082 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198625
|
||
|
||
|
||
Printed all double excitations greater than 0.023413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1543 % / 0.7529 %
|
||
|
||
||T1||/||T2|| : 10.4516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.694574 |
|
||
| 3 2 | 2 2 | 80 | | 0.694574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003811 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003811 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005275 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005619 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005275 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005619 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004550 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005232 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.004198 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008143 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005404 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004758 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016560 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008289 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005729 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.005046 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004367 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.010317 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004058 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009546 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004758 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016560 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004367 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.010317 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008289 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004058 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009546 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004550 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005232 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.004198 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008143 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005729 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.005046 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005404 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005820 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003911 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005387 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003911 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.004066 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.006522 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005337 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.004066 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.004178 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.006522 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008360 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004344 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005387 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007073 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008360 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005551 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003969 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004344 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005820 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005610 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007399 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004783 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.008509 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005994 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004008 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.003862 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006308 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004422 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004228 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006076 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.004160 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007373 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007455 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005903 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004605 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004983 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017274 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005753 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006811 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006204 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004294 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004014 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004462 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004932 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004543 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006106 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005315 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004768 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009347 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006380 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010915 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.005099 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006188 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009170 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004932 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005335 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009586 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005326 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003887 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005610 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007399 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004783 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.008509 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005994 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004008 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.003862 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006308 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004422 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005753 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006811 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006204 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004294 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004228 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006076 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.004160 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007373 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005326 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003887 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004983 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006106 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009170 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004014 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004462 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004932 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005315 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004768 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009347 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006380 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010915 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.005099 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006188 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005335 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009586 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017274 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004932 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007455 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005903 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004605 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199091
|
||
|
||
|
||
Printed all double excitations greater than 0.003810
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.537004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506329 13.777920
|
||
2 0.521544 14.191947
|
||
3 0.537004 14.612626
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.838064337582807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2144 % / 0.9422 %
|
||
|
||
||T1||/||T2|| : 9.2446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.697750 |
|
||
| 3 2 | 1 2 | 79 | | 0.697750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025811 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198840
|
||
|
||
|
||
Printed all double excitations greater than 0.021509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6296 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2325 % / 1.1379 %
|
||
|
||
||T1||/||T2|| : 8.4836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.698814 |
|
||
| 3 2 | 1 2 | 79 | | 0.698814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031082 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198625
|
||
|
||
|
||
Printed all double excitations greater than 0.023413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1543 % / 0.7529 %
|
||
|
||
||T1||/||T2|| : 10.4516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.694574 |
|
||
| 3 2 | 2 2 | 80 | | 0.694574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003811 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003811 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | 0.005275 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005619 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | -0.005275 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005619 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004550 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005232 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.004198 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008143 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005404 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004758 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016560 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008289 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | 0.005729 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.005046 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004367 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.010317 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004058 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.009546 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004758 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016560 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004367 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.010317 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008289 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004058 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.009546 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004550 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005232 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.004198 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008143 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | 0.005729 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.005046 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005404 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005820 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003911 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005387 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003911 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.004066 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.006522 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005337 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.004066 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.004178 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.006522 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | -0.008360 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004344 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005387 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | 0.007073 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | -0.008360 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005551 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (+) 42532 | -0.003969 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | 0.004344 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005820 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005610 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007399 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004783 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.008509 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005994 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.004008 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.003862 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006308 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004422 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004228 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006076 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | 0.004160 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | -0.007373 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007455 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005903 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004605 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004983 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017274 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005753 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006811 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006204 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004294 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.004014 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004462 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004932 |
|
||
| 3 1 2 1 | 14 5 2 5 | 92 177 | (-) 75693 | 0.004543 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006106 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005315 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004768 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009347 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006380 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010915 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.005099 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006188 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009170 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004932 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005335 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009586 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005326 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003887 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005610 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007399 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004783 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.008509 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005994 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.004008 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.003862 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006308 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.004422 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005753 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006811 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006204 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004294 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004228 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006076 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | 0.004160 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | -0.007373 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005326 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003887 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004983 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006106 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009170 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.004014 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004462 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004932 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005315 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004768 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009347 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006380 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010915 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.005099 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006188 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005335 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009586 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017274 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004932 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007455 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005903 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004605 |
|
||
| 2 3 3 3 | 1 12 1 1 | 102 273 | (-) 89815 | 0.004543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199091
|
||
|
||
|
||
Printed all double excitations greater than 0.003810
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.521544
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506343 13.778299
|
||
2 0.521561 14.192399
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.853507403866047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2142 % / 0.9413 %
|
||
|
||
||T1||/||T2|| : 9.2490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.697755 |
|
||
| 3 2 | 1 2 | 79 | | 0.697755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025787 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198841
|
||
|
||
|
||
Printed all double excitations greater than 0.021499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2322 % / 1.1368 %
|
||
|
||
||T1||/||T2|| : 8.4880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.698819 |
|
||
| 3 2 | 1 2 | 79 | | 0.698819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.031061 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.031061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198626
|
||
|
||
|
||
Printed all double excitations greater than 0.023401
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.506343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.506339 13.778180
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.868729656833523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2142 % / 0.9413 %
|
||
|
||
||T1||/||T2|| : 9.2490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.697755 |
|
||
| 3 2 | 1 2 | 79 | | 0.697755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025787 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198841
|
||
|
||
|
||
Printed all double excitations greater than 0.021499
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -459.9924789756
|
||
Total MP2 energy: -460.3497333349
|
||
Total CC2 energy: -460.3508561393
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5221110 | 14.20736 | 114590.108 | 97.62 |
|
||
| ^1A1 | 2 | 0.5465207 | 14.87159 | 119947.435 | 96.36 |
|
||
| ^1A1 | 3 | 0.5681504 | 15.46016 | 124694.594 | 96.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4889228 | 13.30427 | 107306.158 | 99.41 |
|
||
| ^3A1 | 2 | 0.5066289 | 13.78607 | 111192.189 | 99.40 |
|
||
| ^3A1 | 3 | 0.5101068 | 13.88071 | 111955.511 | 99.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3693786 | 10.05130 | 81069.225 | 96.86 |
|
||
| ^1B1 | 2 | 0.4421789 | 12.03230 | 97047.049 | 97.39 |
|
||
| ^1B1 | 3 | 0.4911773 | 13.36561 | 107800.946 | 96.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3577924 | 9.73603 | 78526.353 | 99.06 |
|
||
| ^3B1 | 2 | 0.4063667 | 11.05780 | 89187.172 | 99.36 |
|
||
| ^3B1 | 3 | 0.4822551 | 13.12283 | 105842.768 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3693786 | 10.05130 | 81069.225 | 96.86 |
|
||
| ^1B2 | 2 | 0.4421789 | 12.03230 | 97047.049 | 97.39 |
|
||
| ^1B2 | 3 | 0.4911773 | 13.36561 | 107800.946 | 96.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3577924 | 9.73603 | 78526.353 | 99.06 |
|
||
| ^3B2 | 2 | 0.4063667 | 11.05780 | 89187.172 | 99.36 |
|
||
| ^3B2 | 3 | 0.4822551 | 13.12283 | 105842.768 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5221111 | 14.20737 | 114590.142 | 97.11 |
|
||
| ^1A2 | 2 | 0.5257934 | 14.30757 | 115398.313 | 97.26 |
|
||
| ^1A2 | 3 | 0.5680972 | 15.45871 | 124682.923 | 97.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5101068 | 13.88071 | 111955.511 | 99.23 |
|
||
| ^3A2 | 2 | 0.5269514 | 14.33908 | 115652.466 | 99.11 |
|
||
| ^3A2 | 3 | 0.5414101 | 14.73252 | 118825.792 | 99.43 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8287451875
|
||
2 ^1A1 -459.8043354077
|
||
3 ^1A1 -459.7827057605
|
||
1 ^3A1 -459.8619333059
|
||
2 ^3A1 -459.8442272436
|
||
3 ^3A1 -459.8407492917
|
||
1 ^1B1 -459.9814775674
|
||
2 ^1B1 -459.9086772430
|
||
3 ^1B1 -459.8596788837
|
||
1 ^3B1 -459.9930637457
|
||
2 ^3B1 -459.9444894816
|
||
3 ^3B1 -459.8686010003
|
||
1 ^1B2 -459.9814775674
|
||
2 ^1B2 -459.9086772430
|
||
3 ^1B2 -459.8596788837
|
||
1 ^3B2 -459.9930637457
|
||
2 ^3B2 -459.9444894816
|
||
3 ^3B2 -459.8686010003
|
||
1 ^1A2 -459.8287450310
|
||
2 ^1A2 -459.8250627332
|
||
3 ^1A2 -459.7827589355
|
||
1 ^3A2 -459.8407492944
|
||
2 ^3A2 -459.8239047254
|
||
3 ^3A2 -459.8094459894
|
||
|
||
|
||
Total SCF energy: -459.9924789756
|
||
Total RSTAR energy: -460.3508561393
|
||
Total CCSD energy: -460.3643825892
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5191292 | 14.12623 | 113935.696 | 96.79 |
|
||
| ^1A1 | 2 | 0.5426648 | 14.76666 | 119101.165 | 95.14 |
|
||
| ^1A1 | 3 | 0.5663039 | 15.40991 | 124289.334 | 95.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4875595 | 13.26717 | 107006.950 | 99.28 |
|
||
| ^3A1 | 2 | 0.5031233 | 13.69068 | 110422.810 | 99.19 |
|
||
| ^3A1 | 3 | 0.5080603 | 13.82502 | 111506.353 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3688015 | 10.03560 | 80942.570 | 96.26 |
|
||
| ^1B1 | 2 | 0.4384065 | 11.92965 | 96219.115 | 96.39 |
|
||
| ^1B1 | 3 | 0.4886676 | 13.29732 | 107250.142 | 96.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3569157 | 9.71217 | 78333.935 | 98.94 |
|
||
| ^3B1 | 2 | 0.4033815 | 10.97657 | 88532.015 | 99.17 |
|
||
| ^3B1 | 3 | 0.4802332 | 13.06781 | 105399.004 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3688015 | 10.03560 | 80942.570 | 96.26 |
|
||
| ^1B2 | 2 | 0.4384065 | 11.92965 | 96219.115 | 96.39 |
|
||
| ^1B2 | 3 | 0.4886676 | 13.29732 | 107250.142 | 96.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3569157 | 9.71217 | 78333.935 | 98.94 |
|
||
| ^3B2 | 2 | 0.4033815 | 10.97657 | 88532.015 | 99.17 |
|
||
| ^3B2 | 3 | 0.4802332 | 13.06781 | 105399.004 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5191291 | 14.12622 | 113935.665 | 96.16 |
|
||
| ^1A2 | 2 | 0.5228207 | 14.22667 | 114745.869 | 96.35 |
|
||
| ^1A2 | 3 | 0.5620683 | 15.29466 | 123359.722 | 96.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5080612 | 13.82505 | 111506.552 | 99.05 |
|
||
| ^3A2 | 2 | 0.5233945 | 14.24229 | 114871.809 | 98.87 |
|
||
| ^3A2 | 3 | 0.5372322 | 14.61883 | 117908.836 | 99.21 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8452533553
|
||
2 ^1A1 -459.8217177487
|
||
3 ^1A1 -459.7980787082
|
||
1 ^3A1 -459.8768230472
|
||
2 ^3A1 -459.8612592413
|
||
3 ^3A1 -459.8563222564
|
||
1 ^1B1 -459.9955810993
|
||
2 ^1B1 -459.9259760395
|
||
3 ^1B1 -459.8757149829
|
||
1 ^3B1 -460.0074669179
|
||
2 ^3B1 -459.9610010422
|
||
3 ^3B1 -459.8841493876
|
||
1 ^1B2 -459.9955810993
|
||
2 ^1B2 -459.9259760395
|
||
3 ^1B2 -459.8757149829
|
||
1 ^3B2 -460.0074669179
|
||
2 ^3B2 -459.9610010422
|
||
3 ^3B2 -459.8841493876
|
||
1 ^1A2 -459.8452534989
|
||
2 ^1A2 -459.8415619383
|
||
3 ^1A2 -459.8023143321
|
||
1 ^3A2 -459.8563213494
|
||
2 ^3A2 -459.8409881136
|
||
3 ^3A2 -459.8271503959
|
||
|
||
|
||
Total SCF energy: -459.9924789756
|
||
Total RSTAR energy: -460.3643825892
|
||
Total CC3 energy: -460.3750684737
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5169280 | 14.06633 | 113452.581 | 96.19 |
|
||
| ^1A1 | 2 | 0.5395247 | 14.68121 | 118411.992 | 93.79 |
|
||
| ^1A1 | 3 | 0.5624638 | 15.30542 | 123446.530 | 94.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4867380 | 13.24482 | 106826.646 | 99.14 |
|
||
| ^3A1 | 2 | 0.5025693 | 13.67561 | 110301.218 | 99.05 |
|
||
| ^3A1 | 3 | 0.5063561 | 13.77865 | 111132.311 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3663372 | 9.96854 | 80401.730 | 95.44 |
|
||
| ^1B1 | 2 | 0.4367703 | 11.88512 | 95859.994 | 95.84 |
|
||
| ^1B1 | 3 | 0.4860449 | 13.22595 | 106674.526 | 95.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3551063 | 9.66293 | 77936.823 | 98.69 |
|
||
| ^3B1 | 2 | 0.4027089 | 10.95827 | 88384.383 | 99.03 |
|
||
| ^3B1 | 3 | 0.4781567 | 13.01131 | 104943.269 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3663372 | 9.96854 | 80401.730 | 95.44 |
|
||
| ^1B2 | 2 | 0.4367703 | 11.88512 | 95859.994 | 95.84 |
|
||
| ^1B2 | 3 | 0.4860449 | 13.22595 | 106674.526 | 95.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3551063 | 9.66293 | 77936.823 | 98.69 |
|
||
| ^3B2 | 2 | 0.4027089 | 10.95827 | 88384.383 | 99.03 |
|
||
| ^3B2 | 3 | 0.4781567 | 13.01131 | 104943.269 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5169242 | 14.06622 | 113451.750 | 95.40 |
|
||
| ^1A2 | 2 | 0.5206457 | 14.16749 | 114268.524 | 95.58 |
|
||
| ^1A2 | 3 | 0.5610800 | 15.26776 | 123142.819 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5063388 | 13.77818 | 111128.524 | 98.84 |
|
||
| ^3A2 | 2 | 0.5215611 | 14.19240 | 114469.422 | 98.63 |
|
||
| ^3A2 | 3 | 0.5370041 | 14.61263 | 117858.784 | 99.09 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8581404748
|
||
2 ^1A1 -459.8355437338
|
||
3 ^1A1 -459.8126046900
|
||
1 ^3A1 -459.8883304551
|
||
2 ^3A1 -459.8724991396
|
||
3 ^3A1 -459.8687124032
|
||
1 ^1B1 -460.0087312331
|
||
2 ^1B1 -459.9382981992
|
||
3 ^1B1 -459.8890235645
|
||
1 ^3B1 -460.0199621763
|
||
2 ^3B1 -459.9723595908
|
||
3 ^3B1 -459.8969117522
|
||
1 ^1B2 -460.0087312331
|
||
2 ^1B2 -459.9382981992
|
||
3 ^1B2 -459.8890235645
|
||
1 ^3B2 -460.0199621763
|
||
2 ^3B2 -459.9723595908
|
||
3 ^3B2 -459.8969117522
|
||
1 ^1A2 -459.8581442618
|
||
2 ^1A2 -459.8544227626
|
||
3 ^1A2 -459.8139885027
|
||
1 ^3A2 -459.8687296568
|
||
2 ^3A2 -459.8535074039
|
||
3 ^3A2 -459.8380643376
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 40712.119 44977.599
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 07:39:42 2020
|
||
Host name : nazare092.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 11 hours 18 minutes 36 seconds
|
||
Total wall time used in DALTON: 12 hours 29 minutes 39 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 07:39:42 2020
|
||
Host name : nazare092.cluster
|