9998 lines
479 KiB
Plaintext
9998 lines
479 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Thu Jan 16 08:14:26 2020
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Host name : nazare094.cluster
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|
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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/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
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Compilation information
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|
-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
|
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/icc
|
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|
C compiler version | icc (ICC) 18.0.3 20180410
|
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|
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
|||
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
|||
|
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
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Static linking | ON
|
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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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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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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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 1.400
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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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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: 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-pVDZ"
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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-pVDZ"
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|
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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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|
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|
Symmetry Independent Centres
|
|||
|
----------------------------
|
|||
|
17 : 0.00000000 0.00000000 0.03921860 Isotope 1
|
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1 : 0.00000000 0.00000000 -1.36078140 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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|
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|
@ Full point group is: C(oo,v)
|
|||
|
@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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|
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|
* The point group was generated by:
|
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|
|||
|
Reflection in the yz-plane
|
|||
|
Reflection in the xz-plane
|
|||
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|
|||
|
* Group multiplication table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
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E | E C2z Oxz Oyz
|
|||
|
C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
|||
|
Oyz | Oyz Oxz C2z E
|
|||
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|
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|
* Character table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
A1 | 1 1 1 1
|
|||
|
B1 | 1 -1 1 -1
|
|||
|
B2 | 1 -1 -1 1
|
|||
|
A2 | 1 1 -1 -1
|
|||
|
|
|||
|
* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
|
B1 | B1 A1 A2 B2
|
|||
|
B2 | B2 A2 A1 B1
|
|||
|
A2 | A2 B2 B1 A1
|
|||
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|
|||
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|
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|
Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
H 1.007825
|
|||
|
Cl 34.968853
|
|||
|
|
|||
|
Total mass: 35.976678 amu
|
|||
|
Natural abundance: 75.759 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
|||
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|
|||
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|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVDZ" from the basis set library.
|
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|
|||
|
label atoms charge prim cont basis
|
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|
----------------------------------------------------------------------
|
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|
H 1 1.0000 7 5 [4s1p|2s1p]
|
|||
|
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 49 24
|
|||
|
----------------------------------------------------------------------
|
|||
|
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 -1.3607813984
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0392186016
|
|||
|
|
|||
|
|
|||
|
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 : 0.740848 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 0.740848
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 0.537655 0.000000 1.000000 0.000000
|
|||
|
IC 0.537655 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 939968.73 MHz ( 31.353982 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 12.142857142857 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 13 5 5 1
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H s 1
|
|||
|
2 H s 2
|
|||
|
3 H pz 5
|
|||
|
4 Cl s 6
|
|||
|
5 Cl s 7
|
|||
|
6 Cl s 8
|
|||
|
7 Cl s 9
|
|||
|
8 Cl pz 12
|
|||
|
9 Cl pz 15
|
|||
|
10 Cl pz 18
|
|||
|
11 Cl dxx 19
|
|||
|
12 Cl dyy 22
|
|||
|
13 Cl dzz 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
14 H px 3
|
|||
|
15 Cl px 10
|
|||
|
16 Cl px 13
|
|||
|
17 Cl px 16
|
|||
|
18 Cl dxz 21
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
19 H py 4
|
|||
|
20 Cl py 11
|
|||
|
21 Cl py 14
|
|||
|
22 Cl py 17
|
|||
|
23 Cl dyz 23
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
24 Cl dxy 20
|
|||
|
|
|||
|
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 -0.69406517 -1.76413759 -5.88452958
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
|||
|
HERMIT - Megabytes written: 0.131
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.06 seconds
|
|||
|
Total wall time used in HERMIT: 0.04 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
|
|||
|
-104.885108 -10.716483 -8.076622 -2.637295 -0.647419
|
|||
|
-0.246759 -0.222224 -0.033630 -0.010608
|
|||
|
|
|||
|
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) : Thu Jan 16 08:14:27 2020
|
|||
|
Host name : nazare094.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 24 | 13 5 5 1
|
|||
|
@ Number of basis functions 24 | 13 5 5 1
|
|||
|
|
|||
|
** 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 )
|
|||
|
@ 1 -459.207691713 2.15D+00 -4.59D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999396
|
|||
|
@ MULPOP H 0.18; Cl -0.18;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -459.481659762 3.85D-01 -2.74D-01 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.993673
|
|||
|
@ MULPOP H -0.48; Cl 0.48;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -459.494850153 1.03D-01 -1.32D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.994637
|
|||
|
@ MULPOP H -0.48; Cl 0.48;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -459.495999143 1.75D-02 -1.15D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.994483
|
|||
|
@ MULPOP H -0.48; Cl 0.48;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -459.496042076 1.90D-03 -4.29D-05 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.994466
|
|||
|
@ MULPOP H -0.47; Cl 0.47;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -459.496042528 3.16D-04 -4.51D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.994472
|
|||
|
@ MULPOP H -0.47; Cl 0.47;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -459.496042538 6.89D-05 -9.88D-09 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.994471
|
|||
|
@ MULPOP H -0.47; Cl 0.47;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -459.496042538 1.42D-05 -5.80D-10 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.994471
|
|||
|
@ MULPOP H -0.47; Cl 0.47;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -459.496042538 5.77D-07 -2.79D-11 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -459.496042538121 5.77D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 5 2 2 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -104.81653495 -10.58410541 -8.06492262 -1.28645958 -0.70210137
|
|||
|
0.21395620 0.49222299 0.77950341 0.96753947 1.14091729
|
|||
|
1.86065425 3.36816103 5.03302749
|
|||
|
|
|||
|
2 B1 -8.03765895 -0.49019639 0.72289023 0.88945373 2.09914990
|
|||
|
|
|||
|
|
|||
|
3 B2 -8.03765895 -0.49019639 0.72289023 0.88945373 2.09914990
|
|||
|
|
|||
|
|
|||
|
4 A2 0.96753947
|
|||
|
|
|||
|
E(LUMO) : 0.21395620 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.49019639 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.70415260 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.024 0.006
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -459.496042538121
|
|||
|
@ Nuclear repulsion: 12.142857142857
|
|||
|
@ Electronic energy: -471.638899680978
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000576695
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:14:27 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 16Jan20 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 0.0003 0.0150 0.0299 -0.9435 -0.8071 -0.1736 -1.2448
|
|||
|
2 H :s -0.0001 -0.0045 -0.0157 0.4338 0.3722 2.7840 -0.2555
|
|||
|
3 H :pz 0.0001 0.0043 0.0073 -0.1203 -0.0699 -0.0083 0.1357
|
|||
|
4 Cl :s -1.0000 -0.0006 -0.0013 0.0205 0.0113 0.0389 -0.0307
|
|||
|
5 Cl :s -0.0002 0.9980 -0.0246 0.1470 0.0817 0.2297 -0.1965
|
|||
|
6 Cl :s -0.0008 0.0060 -0.0081 -0.6221 0.5665 0.0670 -0.2092
|
|||
|
7 Cl :s -0.0003 -0.0011 0.0041 0.1202 0.1909 -2.3007 1.4519
|
|||
|
8 Cl :pz 0.0001 -0.0153 -0.9965 -0.0833 -0.0591 -0.0128 0.0637
|
|||
|
9 Cl :pz 0.0001 0.0036 0.0089 0.1075 0.6896 0.0974 0.4484
|
|||
|
10 Cl :pz 0.0000 0.0008 -0.0013 -0.0933 -0.1282 0.7471 -1.6975
|
|||
|
11 Cl :dxx 0.0003 -0.0030 -0.0010 0.0042 0.0156 0.0546 0.1032
|
|||
|
12 Cl :dyy 0.0003 -0.0030 -0.0010 0.0042 0.0156 0.0546 0.1032
|
|||
|
13 Cl :dzz 0.0002 -0.0035 -0.0015 -0.0065 -0.0268 0.0307 -0.1861
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 H :s -0.2569 0.0000 -0.3393 1.3591 -0.1441 10.9724
|
|||
|
2 H :s -0.3380 -0.0000 -2.5215 -0.3197 -1.3953 -5.6521
|
|||
|
3 H :pz 0.0340 0.0000 -0.2782 -1.2131 -0.1982 2.7371
|
|||
|
4 Cl :s -0.1144 -0.0000 -0.2018 0.1698 -0.0405 -0.5377
|
|||
|
5 Cl :s -0.7322 -0.0000 -1.3259 1.1332 0.3956 -3.6184
|
|||
|
6 Cl :s -1.6481 -0.0000 -3.0726 2.1162 3.3040 -7.0667
|
|||
|
7 Cl :s 2.8859 0.0000 6.5916 -2.6458 2.3783 3.5833
|
|||
|
8 Cl :pz -0.1273 0.0000 0.0300 -0.1620 -0.0124 1.4593
|
|||
|
9 Cl :pz -1.2960 -0.0000 0.6256 -0.0592 0.1004 6.1536
|
|||
|
10 Cl :pz 1.0950 -0.0000 -1.8326 0.8189 -0.7227 -2.7353
|
|||
|
11 Cl :dxx -0.0157 -0.5000 -0.3374 0.2281 -1.1866 0.3184
|
|||
|
12 Cl :dyy -0.0157 0.5000 -0.3374 0.2281 -1.1866 0.3184
|
|||
|
13 Cl :dzz -0.3997 -0.0000 0.0334 -0.5610 -1.1297 -1.1714
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :px -0.0005 -0.0389 0.1688 -0.2095 1.6977
|
|||
|
2 Cl :px -1.0000 0.0041 0.1609 0.0771 -0.2545
|
|||
|
3 Cl :px 0.0012 -0.9737 1.6122 0.6254 -1.2980
|
|||
|
4 Cl :px 0.0004 -0.0061 -1.9665 -0.5429 0.4858
|
|||
|
5 Cl :dxz 0.0007 0.0220 -0.1263 0.8323 1.1896
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :py -0.0005 -0.0389 0.1688 -0.2095 1.6977
|
|||
|
2 Cl :py -1.0000 0.0041 0.1609 0.0771 -0.2545
|
|||
|
3 Cl :py 0.0012 -0.9737 1.6122 0.6254 -1.2980
|
|||
|
4 Cl :py 0.0004 -0.0061 -1.9665 -0.5429 0.4858
|
|||
|
5 Cl :dyz 0.0007 0.0220 -0.1263 0.8323 1.1896
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Cl :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:14:27 2020
|
|||
|
Host name : nazare094.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 : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -459.6485751731896698
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -459.6485745478503304
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -459.6489226903239000
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -459.6489299646790414
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -459.6489261108976052
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -459.6489262269143978
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -459.6489262789100962
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -459.6489262737051718
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -459.648926273705
|
|||
|
Final 2-norm of the CC vector function: 5.60198063D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.4960425381
|
|||
|
|
|||
|
Total MP2 energy: -459.6485751732
|
|||
|
|
|||
|
Total CC2 energy: -459.6489262737
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 44
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6154414256 16.7470130905
|
|||
|
2 0.8233401101 22.4042240725
|
|||
|
3 0.8478947941 23.0723910118
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.033484848113289
|
|||
|
@@ 1 2 -458.825586163564878
|
|||
|
@@ 1 3 -458.801031479608639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7470 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0549 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9451 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7406
|
|||
|
|
|||
|
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 | 33 | | 0.981878 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.068719 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.034761 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.047452 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.051438 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.034761 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.047452 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.051438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197033
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8686 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1314 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7762
|
|||
|
|
|||
|
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 | 34 | | 0.899406 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.229943 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.229944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.052413 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.033769 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.033769 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.030796 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.030796 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197857
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029199
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7636 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.2364 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9377
|
|||
|
|
|||
|
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 | 44 | | 0.699891 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.699887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.025052 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.025052 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198760
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022238
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 44
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6001782945 16.3316821672
|
|||
|
2 0.7298265455 19.8595905351
|
|||
|
3 0.7739300626 21.0597082839
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.048747979164375
|
|||
|
@@ 1 2 -458.919099728244873
|
|||
|
@@ 1 3 -458.874996211148243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3317 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1370 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2153 % / 0.6477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7179
|
|||
|
|
|||
|
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 | 33 | | 0.981477 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.029425 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.020012 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.023343 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.024864 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.020012 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.023343 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.024864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199135
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018580
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6273 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0853 % / 0.2874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.3500
|
|||
|
|
|||
|
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 | 34 | | 0.852985 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.319984 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.319982 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012724 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.014932 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.014932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9659
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199627
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0597 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6699 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0921 % / 0.2379 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.3773
|
|||
|
|
|||
|
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 | 34 | | 0.439789 |
|
|||
|
| 1 1 | 3 5 | 35 | | 0.211383 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.609743 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.609768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.002615 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.004205 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007232 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.004980 |
|
|||
|
| 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | -0.002876 |
|
|||
|
| 1 1 1 1 | 5 2 5 4 | 37 26 | (-) 692 | -0.002490 |
|
|||
|
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002646 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002322 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002527 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003660 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.006498 |
|
|||
|
| 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.002953 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003367 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004525 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.002569 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006194 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006060 |
|
|||
|
| 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002317 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.002648 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003831 |
|
|||
|
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.002431 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.002891 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005297 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.003668 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004442 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.006712 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004603 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.008419 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002934 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003543 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.004837 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.003968 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004469 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003084 |
|
|||
|
| 2 1 2 1 | 1 5 2 5 | 44 37 | (-) 983 | -0.002326 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.005685 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004536 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003401 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004525 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.002569 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006194 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006059 |
|
|||
|
| 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002318 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.002648 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003832 |
|
|||
|
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.002432 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.002891 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005297 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.003668 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004442 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.006711 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004603 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.008419 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002934 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003542 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.004837 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.003968 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004469 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003084 |
|
|||
|
| 3 1 3 1 | 1 5 2 5 | 50 37 | (-) 1262 | -0.002326 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.005686 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004536 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003401 |
|
|||
|
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.002600 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008595 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002972 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002972 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005597 |
|
|||
|
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.002600 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.002601 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003144 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006526 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.003271 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.007091 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.006155 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.003133 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.009639 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.003772 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003678 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.004878 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.002743 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.007616 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.002638 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.003982 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.006380 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.003890 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003470 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003831 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.009639 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004469 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.007616 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003084 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003470 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.002793 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003272 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.004958 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003370 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003272 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.004958 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.008704 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003370 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.002603 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003145 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006528 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.003271 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.007091 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003832 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.009641 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004469 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.007616 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003084 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003470 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.006155 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.003133 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.009642 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.003773 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003678 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.004879 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.002743 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.007616 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.002639 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.003982 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.006380 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.003890 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003470 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003273 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.004958 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003370 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.002781 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003273 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.004957 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003370 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002527 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199670
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002298
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4251379683 11.5685925983
|
|||
|
2 0.6346270677 17.2690809701
|
|||
|
3 0.8763273131 23.8460792096
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.223788305379969
|
|||
|
@@ 2 2 -459.014299205974680
|
|||
|
@@ 2 3 -458.772598960634923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5686 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0093
|
|||
|
|
|||
|
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 | 24 | | 0.987707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036270 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.058654 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.032336 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.046904 |
|
|||
|
| 1 1 2 1 | 3 6 2 5 | 26 38 | 1247 | -0.028456 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.030031 |
|
|||
|
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.028537 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.028537 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197995
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5695 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3009
|
|||
|
|
|||
|
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 | 25 | | 0.978275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.024257 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.028839 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.038754 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.028036 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.028014 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.028014 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198564
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0290 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0524
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.976070 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.037625 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.034043 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.034199 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.029215 |
|
|||
|
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028375 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198019
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028078
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4110859277 11.1862171210
|
|||
|
2 0.5810312277 15.8106639738
|
|||
|
3 0.8448705212 22.9900963607
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.237840346041367
|
|||
|
@@ 2 2 -459.067895046045294
|
|||
|
@@ 2 3 -458.804055752482554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1862 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3788 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1738 % / 0.4474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6487
|
|||
|
|
|||
|
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 | 24 | | 0.991433 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.017835 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025696 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019431 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023177 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199378
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6742 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0689 % / 0.2569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.4917
|
|||
|
|
|||
|
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 | 25 | | 0.973397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.011566 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.014481 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.013464 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.013464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199674
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011415
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4923 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1208 % / 0.3869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.966614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.019610 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199492
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014251
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4251379683 11.5685925983
|
|||
|
2 0.6346270677 17.2690809701
|
|||
|
3 0.8763273131 23.8460792096
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.223788305379969
|
|||
|
@@ 3 2 -459.014299205974680
|
|||
|
@@ 3 3 -458.772598960634923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5686 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0093
|
|||
|
|
|||
|
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 | 26 | | 0.987707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.028537 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.030031 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036270 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.046904 |
|
|||
|
| 1 2 3 2 | 8 1 1 1 | 25 41 | 1345 | -0.028456 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.058654 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.032336 |
|
|||
|
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.028537 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197995
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5695 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3009
|
|||
|
|
|||
|
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 | 27 | | 0.978275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.024257 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.028014 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.028839 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.038754 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.028036 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.028014 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198564
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0290 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0524
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.976070 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.034199 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.029215 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.037625 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.034043 |
|
|||
|
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028375 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198019
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028078
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4110859277 11.1862171210
|
|||
|
2 0.5810312277 15.8106639738
|
|||
|
3 0.8448705212 22.9900963607
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.237840346041423
|
|||
|
@@ 3 2 -459.067895046045294
|
|||
|
@@ 3 3 -458.804055752482554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1862 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3788 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1738 % / 0.4474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6487
|
|||
|
|
|||
|
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 | 26 | | 0.991433 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.017835 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023177 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025696 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018057 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019431 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199378
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6742 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0689 % / 0.2569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.4917
|
|||
|
|
|||
|
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 | 27 | | 0.973397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.011566 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.013464 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.014481 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.013464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199674
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011415
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4923 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1208 % / 0.3869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.966614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.019610 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199492
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014251
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8473241930 23.0568641669
|
|||
|
2 0.8478946930 23.0723882598
|
|||
|
3 0.9416521905 25.6236595473
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.801602080675195
|
|||
|
@@ 4 2 -458.801031580744052
|
|||
|
@@ 4 3 -458.707274083223581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6307 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4869
|
|||
|
|
|||
|
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 | 15 | | -0.697356 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.697407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.024991 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.024990 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.024990 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.024989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198626
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023404
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0724 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6075 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3925 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4150
|
|||
|
|
|||
|
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 | 15 | | 0.699206 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699465 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025036 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.025027 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9896
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198603
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023601
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6237 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6635 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3365 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5919
|
|||
|
|
|||
|
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 | 16 | | 0.697789 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.697801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.025986 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.025986 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.025985 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.025985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198659
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023122
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8102339895 22.0475883886
|
|||
|
2 0.8496428041 23.1199567838
|
|||
|
3 0.8995486658 24.4779643619
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.838692284191495
|
|||
|
@@ 4 2 -458.799283469596730
|
|||
|
@@ 4 3 -458.749377607858662
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0476 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0872 % / 0.2710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.6773
|
|||
|
|
|||
|
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 | 15 | | 0.699848 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.002748 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008370 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002748 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003248 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004809 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003248 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.007640 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004809 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008370 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007640 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003147 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007161 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.003759 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006848 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004855 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005319 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.011869 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.002573 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004249 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.002802 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006538 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002528 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004936 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.007549 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005607 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003432 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003174 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004531 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | (+) 462 | -0.002563 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005319 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011869 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.002573 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004936 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.007549 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | (+) 542 | -0.002563 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003147 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005607 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007161 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004249 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.003759 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.002802 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003433 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.006848 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006538 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003174 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004855 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004531 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002528 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005698 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003268 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004121 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004582 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.005154 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.002615 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.008695 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005698 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.005154 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.005799 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003215 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.002615 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003268 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011255 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.008695 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.005799 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007038 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.008540 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004121 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003215 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008878 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.008540 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004582 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003657 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005240 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007036 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002852 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.007637 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003263 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002886 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003254 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.002775 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005387 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005063 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005402 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.004264 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.003264 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004593 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005638 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.002605 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.004675 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003458 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003580 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005125 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003458 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003581 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003657 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005241 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007036 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002852 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004264 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003264 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.002775 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005387 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005063 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005402 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.007637 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003263 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005125 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002886 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.004675 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004593 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005638 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002605 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003254 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199641
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002394
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5890 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0861 % / 0.3249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.5662
|
|||
|
|
|||
|
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 | 15 | | 0.701057 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.701056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010314 |
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003977 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008367 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003977 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003380 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003535 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005366 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003380 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.007627 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005366 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008367 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007627 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.003263 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.007394 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.003815 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007076 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004999 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005422 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.007076 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004436 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.002867 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.006720 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.002576 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.006720 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005772 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003609 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003179 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004607 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003179 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005422 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.007076 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.006720 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003179 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003263 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005772 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007394 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004436 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.003815 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.002868 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003609 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007076 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006720 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003179 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004999 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004607 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002576 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.005804 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003657 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004971 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004512 |
|
|||
|
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.009040 |
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.005890 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007682 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.006088 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.005804 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005804 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010794 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.007683 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.006391 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.005431 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.006088 |
|
|||
|
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004385 |
|
|||
|
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004613 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003657 |
|
|||
|
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004312 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003657 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005804 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003657 |
|
|||
|
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.009040 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004512 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004971 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.006574 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.006391 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.003703 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004312 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004512 |
|
|||
|
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.002970 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004512 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.007147 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.005521 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003765 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005422 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.007147 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.002877 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010707 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003014 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002927 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003455 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.002851 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.005512 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.005160 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.005521 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003813 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004185 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004727 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005760 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | 0.002745 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.002762 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006430 |
|
|||
|
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003334 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.007147 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.005521 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.003529 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003737 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005218 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003529 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003737 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003765 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005422 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007147 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002877 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003813 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004185 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.002852 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005512 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005160 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005521 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010707 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003014 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005218 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002927 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.002762 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006430 |
|
|||
|
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003334 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004727 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005761 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002745 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199589
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002564
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4780 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7227 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0578 % / 0.2195 %
|
|||
|
|
|||
|
||T1||/||T2|| : 18.9641
|
|||
|
|
|||
|
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 | 16 | | 0.696048 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.696040 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012221 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199723
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010532
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -459.6489262737051718
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -459.6603987403884162
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -459.6626483635759541
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -459.6627171865634409
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -459.6627129440535100
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -459.6627114020193403
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -459.6627121401647287
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -459.6627120923363350
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -459.6627120909748214
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -459.662712090975
|
|||
|
Final 2-norm of the CC vector function: 5.27781099D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.4960425381
|
|||
|
|
|||
|
Total RSTAR energy: -459.6489262737
|
|||
|
|
|||
|
Total CCSD energy: -459.6627120910
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
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 0.6057519454 16.4833489212
|
|||
|
2 0.8128872330 22.1197868179
|
|||
|
3 0.8429758197 22.9385389092
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.056960145612322
|
|||
|
@@ 1 2 -458.849824857925682
|
|||
|
@@ 1 3 -458.819736271286956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2093 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7907 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4580
|
|||
|
|
|||
|
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 | 33 | | 0.972807 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.085900 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.050999 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.066919 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.050999 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.066919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195151
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8196 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1804 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7876
|
|||
|
|
|||
|
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 | 34 | | 0.891375 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.225772 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.225772 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.076402 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.041598 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.041598 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046691 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.044967 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.044967 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046691 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.044967 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.044967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9582
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195775
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040892
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6015 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3985 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3791
|
|||
|
|
|||
|
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 | 44 | | 0.696466 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.696466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | 0.007475 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.007072 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | 0.009808 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.006215 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | -0.013047 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | -0.007475 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.007072 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | -0.009808 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.006215 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | 0.013047 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | -0.025828 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | -0.016917 |
|
|||
|
| 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | 0.016735 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | 0.025828 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | 0.016917 |
|
|||
|
| 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | -0.016735 |
|
|||
|
| 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | -0.011823 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | 0.010167 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | 0.019173 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | 0.010010 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | -0.020492 |
|
|||
|
| 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | -0.007283 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | -0.014513 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | 0.016723 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | 1689 | 0.006209 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | -0.007101 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | 0.011193 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | -0.017016 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.012630 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.006587 |
|
|||
|
| 1 2 2 1 | 3 2 2 5 | 26 14 | 1717 | 0.008872 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | 0.008050 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | 0.009683 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.029376 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | 0.020135 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.010834 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.029905 |
|
|||
|
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.026555 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028920 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.018581 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.018881 |
|
|||
|
| 1 1 2 2 | 3 3 2 2 | 26 26 | 1729 | -0.006201 |
|
|||
|
| 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | -0.013679 |
|
|||
|
| 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | 0.013278 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | 0.024241 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.012484 |
|
|||
|
| 4 1 3 2 | 1 3 2 2 | 33 26 | 1932 | -0.008172 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | -0.009340 |
|
|||
|
| 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | -0.013075 |
|
|||
|
| 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | 0.011823 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | -0.010167 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | -0.019173 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | -0.010010 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | 0.020492 |
|
|||
|
| 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | 0.007283 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.029376 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | -0.020135 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | 0.014513 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | 0.016723 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | 2301 | -0.006209 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | 0.007101 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | -0.011193 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | -0.017016 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.012630 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.006587 |
|
|||
|
| 1 3 3 1 | 3 2 2 5 | 28 14 | 2331 | -0.008872 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | 0.008050 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | -0.009683 |
|
|||
|
| 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | 0.013075 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.012484 |
|
|||
|
| 1 4 3 2 | 3 1 2 2 | 28 17 | 2334 | 0.008172 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | 0.009340 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.010834 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.029905 |
|
|||
|
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.026555 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028920 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.018581 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.018881 |
|
|||
|
| 1 1 3 3 | 3 3 2 2 | 28 28 | 2345 | 0.006201 |
|
|||
|
| 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | 0.013679 |
|
|||
|
| 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | -0.013278 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | 0.024241 |
|
|||
|
| 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | 0.021280 |
|
|||
|
| 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | -0.017921 |
|
|||
|
| 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | -0.021280 |
|
|||
|
| 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | 0.017921 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197587
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006195
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
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 0.5917174576 16.1014510830
|
|||
|
2 0.7249171937 19.7260002783
|
|||
|
3 0.7707824614 20.9740577001
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.070994633355099
|
|||
|
@@ 1 2 -458.937794897270351
|
|||
|
@@ 1 3 -458.891929629551896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6984 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2214 % / 1.0802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7079
|
|||
|
|
|||
|
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 | 33 | | 0.981270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037016 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026320 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.032947 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026320 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.032947 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198694
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7260 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3263 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1029 % / 0.5708 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1420
|
|||
|
|
|||
|
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 | 34 | | 0.874135 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.289690 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.289689 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018983 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019319 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017539 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019319 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017539 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016607 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016607 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016607 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199325
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4767 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1112 % / 0.4121 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7874
|
|||
|
|
|||
|
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 | 34 | | 0.397148 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.625978 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.625991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005317 |
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.003222 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009076 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.006468 |
|
|||
|
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002957 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002920 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003391 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.002896 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.009811 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.002963 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003153 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005552 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003266 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005711 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006182 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003291 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003945 |
|
|||
|
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003045 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003080 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005583 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005360 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.008590 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006105 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.011220 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.004352 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006562 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.005851 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004345 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003733 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006192 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004537 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003186 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005552 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003266 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005711 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006182 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003291 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003945 |
|
|||
|
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003045 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003080 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005583 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005360 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.008590 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006105 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.011220 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.004352 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006562 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.005851 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004345 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003733 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006192 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004537 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003186 |
|
|||
|
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003641 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011901 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004071 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004071 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006305 |
|
|||
|
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003641 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003198 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007616 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004979 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.009303 |
|
|||
|
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003100 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008296 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004910 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012198 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005301 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005480 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007460 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.004817 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.010240 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004330 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005921 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.009887 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005178 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003926 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003945 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012198 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004345 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.010240 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003733 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003926 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003917 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004071 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.007391 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003988 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004071 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.007391 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010742 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003988 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003198 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007616 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004979 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.009303 |
|
|||
|
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003100 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003945 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012199 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004345 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.010240 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003733 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003926 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008296 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004910 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012199 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005301 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005480 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007460 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.004817 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.010240 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004330 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005921 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.009887 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005178 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003926 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004072 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.007391 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003988 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003918 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004072 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.007391 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003988 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199476
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002894
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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 0.4220450038 11.4844287531
|
|||
|
2 0.6311201053 17.1736516690
|
|||
|
3 0.8671053757 23.5951375291
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.240667087146392
|
|||
|
@@ 2 2 -459.031591985634464
|
|||
|
@@ 2 3 -458.795606715258543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4844 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8508
|
|||
|
|
|||
|
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 | 24 | | 0.983379 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036397 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.072238 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037718 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.051784 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038848 |
|
|||
|
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.033800 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.033800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197141
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1737 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5546 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4454 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3162
|
|||
|
|
|||
|
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 | 25 | | 0.973769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041141 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.053412 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.040860 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033045 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197540
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031275
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5951 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2012 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0323
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.967568 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.054649 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.050777 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.048870 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196164
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038981
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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 0.4085598479 11.1174789932
|
|||
|
2 0.5789184915 15.7531734985
|
|||
|
3 0.8372823944 22.7836129257
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.254152243101601
|
|||
|
@@ 2 2 -459.083793599474348
|
|||
|
@@ 2 3 -458.825429696594654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1175 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1932 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1731 % / 0.6337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0879
|
|||
|
|
|||
|
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 | 24 | | 0.990500 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.018445 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030976 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019225 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026547 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4936 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0710 % / 0.4354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0166
|
|||
|
|
|||
|
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 | 25 | | 0.973143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014412 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.019330 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.014540 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017119 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014233
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7836 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0815 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1367 % / 0.7817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3863
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.966513 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030675 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.021113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199079
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019167
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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 0.4220450038 11.4844287531
|
|||
|
2 0.6311201053 17.1736516690
|
|||
|
3 0.8671053757 23.5951375291
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.240667087146392
|
|||
|
@@ 3 2 -459.031591985634520
|
|||
|
@@ 3 3 -458.795606715258543
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4844 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8508
|
|||
|
|
|||
|
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 | 26 | | 0.983379 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.033800 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038848 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036397 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.051784 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.072238 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037718 |
|
|||
|
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.033800 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197141
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033695
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1737 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5546 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4454 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3162
|
|||
|
|
|||
|
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 | 27 | | 0.973769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033045 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041141 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.053412 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.040860 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197540
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031275
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5951 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2012 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0323
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.967568 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.048870 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043017 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.054649 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.050777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196164
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038981
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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 0.4085598479 11.1174789932
|
|||
|
2 0.5789184915 15.7531734985
|
|||
|
3 0.8372823944 22.7836129257
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.254152243101601
|
|||
|
@@ 3 2 -459.083793599474348
|
|||
|
@@ 3 3 -458.825429696594654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1175 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1932 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1731 % / 0.6337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0879
|
|||
|
|
|||
|
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 | 26 | | 0.990500 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.018445 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026547 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030976 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019225 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7532 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4936 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0710 % / 0.4354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0166
|
|||
|
|
|||
|
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 | 27 | | 0.973143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014412 |
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.014540 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017119 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.019330 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014233
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7836 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0815 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1367 % / 0.7817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3863
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.966513 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030675 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.021113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199079
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019167
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
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 0.8413939374 22.8954937034
|
|||
|
2 0.8429756909 22.9385354060
|
|||
|
3 0.9359318911 25.4680022838
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.821318153540972
|
|||
|
@@ 4 2 -458.819736400029740
|
|||
|
@@ 4 3 -458.726780199848349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8955 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3030 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6970 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0066
|
|||
|
|
|||
|
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 | 15 | | -0.693689 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007177 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020401 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007177 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010357 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010357 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022551 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007659 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020401 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022551 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007659 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015401 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007034 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030522 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030522 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011736 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021191 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021191 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014566 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007133 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008639 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010806 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030522 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021191 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014566 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015401 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011736 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007133 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007034 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008639 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030522 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021191 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010806 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029781 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018220 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025077 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014374 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029781 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029781 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014374 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018220 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007150 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018220 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029781 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018220 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025077 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007150 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025077 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025077 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.021738 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018741 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.021738 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022164 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012091 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007453 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013910 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010474 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012155 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018741 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022164 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007810 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006946 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008111 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013910 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.021738 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018741 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.021738 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022164 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007810 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010474 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012154 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018741 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022164 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012091 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007453 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008111 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013910 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006946 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013910 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197285
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2772 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7228 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9772
|
|||
|
|
|||
|
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 | 15 | | 0.695309 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.695308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 10 10 | 307 | -0.023607 |
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.010150 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019141 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.010150 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009994 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009994 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020458 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007271 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019141 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.020458 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007271 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014489 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.029327 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.016695 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007090 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011174 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020101 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.016988 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.012609 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008857 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.009666 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.008037 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.016695 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.016988 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.008037 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.007090 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.012609 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.014489 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.011174 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.008857 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.029327 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020101 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.009666 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.028874 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018550 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024201 |
|
|||
|
| 1 1 3 2 | 8 2 2 1 | 33 17 | 561 | 0.026512 |
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.021636 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.029854 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.026513 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012464 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.028874 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.029854 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.018850 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.018550 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.026513 |
|
|||
|
| 1 1 3 2 | 1 5 2 2 | 26 28 | 917 | -0.012382 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.008158 |
|
|||
|
| 1 1 3 2 | 3 5 2 2 | 28 28 | 919 | -0.013656 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.012464 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.008158 |
|
|||
|
| 1 1 3 2 | 2 6 2 2 | 27 29 | 951 | 0.026107 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.009324 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | -0.018850 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | 983 | -0.013656 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.009324 |
|
|||
|
| 1 1 3 2 | 3 7 2 2 | 28 30 | 985 | 0.008200 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024201 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.021244 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.031575 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011025 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007060 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014983 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009792 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013026 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.017891 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.019994 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008938 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008363 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.018431 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007463 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007463 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021245 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.019994 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008938 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009792 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013026 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017891 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.031575 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011025 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | 0.007060 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008363 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.018431 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.014983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197258
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4503 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5497 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1822
|
|||
|
|
|||
|
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 | 16 | | 0.694744 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.694744 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.032455 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032455 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032455 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.032455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197434
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031936
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
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 0.8066865920 21.9510587906
|
|||
|
2 0.8424703712 22.9247849572
|
|||
|
3 0.8960457448 24.3826450324
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.856025499022792
|
|||
|
@@ 4 2 -458.820241719740693
|
|||
|
@@ 4 3 -458.766666346140539
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3978 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0932 % / 0.5089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8480
|
|||
|
|
|||
|
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 | 15 | | 0.699580 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003368 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009651 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003368 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005031 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004577 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005031 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010480 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003696 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004577 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009651 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010480 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003696 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003968 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009230 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005810 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007538 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006468 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005157 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014909 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003415 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003473 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006267 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004591 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007684 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004202 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004580 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010582 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006910 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004291 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003911 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005097 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005157 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014909 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003473 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004580 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010582 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003968 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003415 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006910 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009230 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006267 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005810 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004591 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004291 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007538 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007684 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003911 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006468 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005097 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004202 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006935 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003794 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004660 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004948 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007381 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003582 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.014659 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006935 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007381 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009269 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003766 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003582 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003794 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012043 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.014659 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009269 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008200 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012364 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004660 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003766 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009223 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012364 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004948 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003903 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004373 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011053 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011745 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003818 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003598 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004390 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003749 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004986 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006039 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006888 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009395 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005722 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004780 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004597 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006415 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003351 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003722 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006819 |
|
|||
|
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003137 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003636 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003171 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004259 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005373 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003636 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003171 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004259 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003903 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004373 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011053 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005722 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004780 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004986 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006039 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006888 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009395 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011745 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003818 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003598 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005373 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004390 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003722 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006819 |
|
|||
|
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003137 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004597 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006415 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003351 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003749 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199397
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003104
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9248 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1602 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1238 % / 0.7160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8666
|
|||
|
|
|||
|
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 | 15 | | 0.700820 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700820 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.012391 |
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.005246 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.010249 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.005246 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005317 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005581 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.005317 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011055 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003791 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005581 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010249 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011055 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003791 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.003899 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.010513 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006321 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.008801 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006884 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004951 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008801 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.007515 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005122 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008828 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.004477 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.008828 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.007187 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.004827 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005459 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004951 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008801 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.008828 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003899 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007187 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010513 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.007515 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006321 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005122 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004827 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.008801 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008828 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006884 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005459 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004477 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007739 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.004748 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005002 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.005735 |
|
|||
|
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.012833 |
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.014296 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.016634 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.015046 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.007739 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007739 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.018264 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.016634 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.010181 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.007580 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.015046 |
|
|||
|
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.005638 |
|
|||
|
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.007031 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.004748 |
|
|||
|
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.007394 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004748 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.007739 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.004748 |
|
|||
|
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.012833 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005735 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005002 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.009058 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.010181 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.004607 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.007394 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005735 |
|
|||
|
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.004104 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005735 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.011261 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.009529 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004360 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004951 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011261 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016685 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003802 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.004348 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.004040 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.005028 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006227 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.007143 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009529 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003936 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005261 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.005049 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.006473 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.003804 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.009072 |
|
|||
|
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.004386 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.011261 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.009529 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.004309 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.005266 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005725 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.004309 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.005266 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.004360 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004951 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011261 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003936 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005261 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005028 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006227 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007143 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009529 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016685 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003802 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005725 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004348 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003804 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.009072 |
|
|||
|
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.004386 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.005049 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006473 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199158
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003666
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3826 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4896 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0651 % / 0.4453 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9613
|
|||
|
|
|||
|
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 | 16 | | 0.696511 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.696511 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016733 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199489
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014289
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -459.6627120909748214
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -459.6647676323228779
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -459.6648936944939692
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -459.6649126622423864
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -459.6649124844670951
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -459.6649126167509962
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -459.6649126164814447
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -459.664912616481
|
|||
|
Final 2-norm of the CC vector function: 1.12203365D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.4960425381
|
|||
|
|
|||
|
Total RSTAR energy: -459.6627120910
|
|||
|
|
|||
|
Total CC3 energy: -459.6649126165
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
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= 0.842976
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6048008382 16.4574679782
|
|||
|
2 0.8117134734 22.0878471944
|
|||
|
3 0.8407872157 22.8789839654
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.060111778302883
|
|||
|
@@ 1 2 -458.853199143033976
|
|||
|
@@ 1 3 -458.824125400775642
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5870 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4130 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1802
|
|||
|
|
|||
|
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 | 33 | | 0.969600 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091399 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055743 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.071357 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055743 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.071357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194512
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046532
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4805 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5195 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5963
|
|||
|
|
|||
|
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 | 34 | | 0.888105 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.229100 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.229100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.079789 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043226 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043226 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048481 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046665 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046665 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048481 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046665 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046665 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195428
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2868 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9880
|
|||
|
|
|||
|
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 | 44 | | 0.695267 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.695267 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.038394 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.038394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197268
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032944
|
|||
|
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= 0.840787
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.604801 16.457475
|
|||
|
2 0.811714 22.087875
|
|||
|
3 0.840789 22.879033
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -458.824123588388659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5870 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4130 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1802
|
|||
|
|
|||
|
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 | 33 | | 0.969600 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091399 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055743 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.071357 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055743 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.071357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194512
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046532
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4805 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5195 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5963
|
|||
|
|
|||
|
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 | 34 | | 0.888105 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.229100 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.229100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.079789 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043226 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043226 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048481 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046665 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046665 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048481 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046665 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046665 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195428
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2868 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9880
|
|||
|
|
|||
|
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 | 44 | | 0.695267 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.695267 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.038394 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.038394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197268
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032944
|
|||
|
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= 0.811714
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.604817 16.457920
|
|||
|
2 0.811732 22.088356
|
|||
|
|
|||
|
Converged root to diff. -0.000018 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -458.853180446241424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4579 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1827
|
|||
|
|
|||
|
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 | 33 | | 0.969632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091343 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055690 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.071315 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055690 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.071315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194518
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0884 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4833 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5167 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5978
|
|||
|
|
|||
|
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 | 34 | | 0.888127 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.229089 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.229089 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.079764 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043210 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043210 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048465 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046651 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046651 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048465 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046651 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195431
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042505
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.604817
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.604912 16.460492
|
|||
|
|
|||
|
Converged root to diff. -0.000095 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.060000639942700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6363 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2004
|
|||
|
|
|||
|
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 | 33 | | 0.969852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091010 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055350 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.071032 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055350 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.071032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194562
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046319
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
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= 0.770782
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5910088352 16.0821684849
|
|||
|
2 0.7239439270 19.6995163435
|
|||
|
3 0.7694950010 20.9390241192
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.073903781326976
|
|||
|
@@ 1 2 -458.940968689501688
|
|||
|
@@ 1 3 -458.895417615506801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5346 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2491 % / 1.2163 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2001
|
|||
|
|
|||
|
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 | 33 | | 0.980314 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.039452 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028605 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035090 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028605 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035090 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198529
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2862 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1078 % / 0.6060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7941
|
|||
|
|
|||
|
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 | 34 | | 0.870002 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.295911 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.295910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019631 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019792 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018128 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019792 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018128 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.017068 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.017068 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.017068 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.017068 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199285
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4419 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1164 % / 0.4417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3484
|
|||
|
|
|||
|
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 | 34 | | 0.401727 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.624627 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.624633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005545 |
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.003362 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009415 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.006715 |
|
|||
|
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002994 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.003006 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003478 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003124 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.010243 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.002999 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003235 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005712 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003405 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005920 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006417 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003370 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003860 |
|
|||
|
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003079 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003413 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005827 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005628 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.008930 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006420 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.011858 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.004412 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006843 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006101 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004292 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003804 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006352 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004568 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003318 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005712 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003405 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005920 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006417 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003370 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003860 |
|
|||
|
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003079 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003413 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005827 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005628 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.008930 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006420 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.011858 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.004412 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006843 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006101 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004292 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003805 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006353 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004568 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003318 |
|
|||
|
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003612 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012130 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004129 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004129 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006568 |
|
|||
|
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003612 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003272 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007765 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005131 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.009544 |
|
|||
|
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003089 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008494 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005005 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012396 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005450 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005730 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007939 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.004935 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.010440 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004312 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.006493 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.010327 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005419 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003965 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003860 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012396 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004292 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.010440 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003804 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003965 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.004330 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004508 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.007761 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004217 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004508 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.007761 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010926 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004217 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003272 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007765 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005131 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.009544 |
|
|||
|
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003089 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003860 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012396 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004292 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.010441 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003804 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003965 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008494 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005005 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012396 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005450 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005730 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007939 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.004935 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.010441 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004312 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.006493 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.010327 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005419 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003965 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004509 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.007761 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004218 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.004330 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004509 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.007761 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004217 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199441
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002988
|
|||
|
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= 0.769495
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.591008 16.082145
|
|||
|
2 0.723944 19.699525
|
|||
|
3 0.769495 20.939037
|
|||
|
|
|||
|
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 -458.895417140037978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0821 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5346 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2491 % / 1.2163 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2001
|
|||
|
|
|||
|
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 | 33 | | 0.980315 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.039452 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028605 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035090 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028605 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035090 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198529
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2862 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1078 % / 0.6060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7941
|
|||
|
|
|||
|
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 | 34 | | 0.870004 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.295908 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.295907 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019631 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019792 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018128 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019792 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018128 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.017068 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.017068 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.017068 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.017068 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199285
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4419 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1164 % / 0.4417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3484
|
|||
|
|
|||
|
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 | 34 | | 0.401725 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.624628 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.624634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005545 |
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.003362 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009415 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.006715 |
|
|||
|
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002994 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.003006 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003478 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003124 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.010243 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.002999 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003235 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005712 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003405 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005920 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006417 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003370 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003860 |
|
|||
|
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003079 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003413 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005827 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005628 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.008930 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006420 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.011858 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.004412 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006843 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006101 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004292 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003804 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006352 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004568 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003318 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005712 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003405 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005920 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006417 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003370 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003860 |
|
|||
|
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003079 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003413 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005827 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005628 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.008930 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006420 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.011858 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.004412 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006843 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006101 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004292 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003805 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006353 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004568 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003318 |
|
|||
|
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003612 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012130 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004129 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004129 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006568 |
|
|||
|
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003612 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003272 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007765 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005131 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.009544 |
|
|||
|
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003089 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008494 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005005 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012396 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005450 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005730 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007939 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.004935 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.010440 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004312 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.006493 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.010327 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005419 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003965 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003860 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012396 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004292 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.010440 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003804 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003965 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.004330 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004508 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.007761 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004217 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004508 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.007761 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010926 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004217 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003272 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007765 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005131 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.009544 |
|
|||
|
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003089 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003860 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012396 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004292 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.010441 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003804 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003965 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008494 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005005 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012396 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005450 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005730 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007939 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.004935 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.010441 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004312 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.006493 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.010327 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005419 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003965 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004509 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.007761 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004218 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.004330 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004509 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.007761 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004217 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199441
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002988
|
|||
|
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= 0.723944
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.591024 16.082581
|
|||
|
2 0.723957 19.699862
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -458.940955972002826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0826 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5369 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2486 % / 1.2145 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2066
|
|||
|
|
|||
|
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 | 33 | | 0.980330 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.039422 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028570 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035065 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028570 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198532
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2863 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1078 % / 0.6059 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7946
|
|||
|
|
|||
|
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 | 34 | | 0.870003 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.295910 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.295909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019631 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019792 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018128 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019792 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018128 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.017069 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.017069 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.017069 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.017069 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199285
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016896
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.591024
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.591075 16.083958
|
|||
|
|
|||
|
Converged root to diff. -0.000051 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.073838032855122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0840 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5442 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2474 % / 1.2084 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2274
|
|||
|
|
|||
|
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 | 33 | | 0.980370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.039323 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028460 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034977 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028460 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198539
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024131
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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= 0.867105
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4210766150 11.4580775530
|
|||
|
2 0.6291316057 17.1195418409
|
|||
|
3 0.8657937897 23.5594474587
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.243836001465240
|
|||
|
@@ 2 2 -459.035781010797962
|
|||
|
@@ 2 3 -458.799118826761060
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8750 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1250 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5678
|
|||
|
|
|||
|
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 | 24 | | 0.981920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.039085 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.076490 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039482 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055932 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196850
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035355
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4098 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5902 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1325
|
|||
|
|
|||
|
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 | 25 | | 0.973124 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042172 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.055704 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042545 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033519 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197393
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032188
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8700 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1300 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8180
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.965473 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.057496 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.052812 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.050528 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043933 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195826
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040645
|
|||
|
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= 0.865794
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.421077 11.458089
|
|||
|
2 0.629133 17.119572
|
|||
|
3 0.865794 23.559463
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -458.799118243618523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8750 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1250 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5678
|
|||
|
|
|||
|
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 | 24 | | 0.981920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.039085 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.076490 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039482 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055932 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196850
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035355
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4098 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5902 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1325
|
|||
|
|
|||
|
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 | 25 | | 0.973124 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042172 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.055704 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042545 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033519 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197393
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032188
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8700 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1300 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8180
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.965473 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.057496 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.052812 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.050528 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043933 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195826
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040645
|
|||
|
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= 0.629133
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.421194 11.461278
|
|||
|
2 0.629327 17.124865
|
|||
|
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= 0.629327
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.421194 11.461276
|
|||
|
2 0.629327 17.124861
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.035585541223725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8976 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5887
|
|||
|
|
|||
|
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 | 24 | | 0.982035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.038892 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.076136 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039357 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055579 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196873
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4199 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5801 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1447
|
|||
|
|
|||
|
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 | 25 | | 0.973173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042105 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.055553 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042405 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033487 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197403
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032126
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.421194
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.421287 11.463807
|
|||
|
|
|||
|
Converged root to diff. -0.000093 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.243625434537080
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4638 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9145 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6045
|
|||
|
|
|||
|
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 | 24 | | 0.982121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.038754 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.075869 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039269 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055316 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196890
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035131
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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= 0.837282
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4077239232 11.0947323257
|
|||
|
2 0.5773997993 15.7118477827
|
|||
|
3 0.8363226469 22.7574968690
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.257188693285457
|
|||
|
@@ 2 2 -459.087512817139043
|
|||
|
@@ 2 3 -458.828589969553775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1101 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1917 % / 0.6982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5535
|
|||
|
|
|||
|
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 | 24 | | 0.990079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019776 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032824 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020925 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028626 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199108
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6743
|
|||
|
|
|||
|
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 | 25 | | 0.973169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014640 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020055 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.014911 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017365 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9958 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1479 % / 0.8563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.965679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032158 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022035 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198993
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020042
|
|||
|
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= 0.836323
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407724 11.094729
|
|||
|
2 0.577400 15.711863
|
|||
|
3 0.836323 22.757497
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -458.828589947936450
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1101 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1917 % / 0.6982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5535
|
|||
|
|
|||
|
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 | 24 | | 0.990079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019776 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032824 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020925 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028626 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199108
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6743
|
|||
|
|
|||
|
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 | 25 | | 0.973169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014640 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020055 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.014911 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017365 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9958 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1479 % / 0.8563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.965679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032158 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022035 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198993
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020042
|
|||
|
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= 0.577400
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407839 11.097877
|
|||
|
2 0.577585 15.716878
|
|||
|
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= 0.577585
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407839 11.097877
|
|||
|
2 0.577585 15.716876
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.087328048996824
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0979 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1171 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1901 % / 0.6927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5956
|
|||
|
|
|||
|
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 | 24 | | 0.990113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019674 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032661 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020763 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028439 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199115
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018792
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7169 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4699 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0732 % / 0.4569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6983
|
|||
|
|
|||
|
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 | 25 | | 0.973178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014620 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020007 |
|
|||
|
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.014886 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017345 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014562
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.407839
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407909 11.099769
|
|||
|
|
|||
|
Converged root to diff. -0.000070 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.257003609543688
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0998 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1210 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1893 % / 0.6898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6189
|
|||
|
|
|||
|
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 | 24 | | 0.990134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019618 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032576 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020682 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028345 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199119
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018751
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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= 0.867105
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4210766150 11.4580775530
|
|||
|
2 0.6291316057 17.1195418409
|
|||
|
3 0.8657937897 23.5594474587
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.243836001465240
|
|||
|
@@ 3 2 -459.035781010797962
|
|||
|
@@ 3 3 -458.799118826761060
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8750 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1250 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5678
|
|||
|
|
|||
|
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 | 26 | | 0.981920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041500 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.039085 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055932 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.076490 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196850
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035355
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4098 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5902 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1325
|
|||
|
|
|||
|
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 | 27 | | 0.973124 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033519 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042172 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.055704 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042545 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197393
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032188
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8700 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1300 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8180
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.965473 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.050528 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043933 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.057496 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.052812 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195826
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040645
|
|||
|
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= 0.865794
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.421077 11.458089
|
|||
|
2 0.629133 17.119572
|
|||
|
3 0.865794 23.559463
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -458.799118243618523
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8750 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1250 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5678
|
|||
|
|
|||
|
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 | 26 | | 0.981920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041500 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.039085 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055932 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.076490 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196850
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035355
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4098 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5902 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1325
|
|||
|
|
|||
|
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 | 27 | | 0.973124 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033519 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042172 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.055704 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042545 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197393
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032188
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.5595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8700 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1300 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8180
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.965473 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.050528 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043933 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.057496 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.052812 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195826
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040645
|
|||
|
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= 0.629133
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.421194 11.461278
|
|||
|
2 0.629327 17.124865
|
|||
|
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= 0.629327
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.421194 11.461276
|
|||
|
2 0.629327 17.124861
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.035585541223725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8976 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5887
|
|||
|
|
|||
|
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 | 26 | | 0.982035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041290 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.038892 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055579 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.076136 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196873
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4199 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5801 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1447
|
|||
|
|
|||
|
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 | 27 | | 0.973173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033487 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042105 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.055553 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042405 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197403
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032126
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.421194
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.421287 11.463807
|
|||
|
|
|||
|
Converged root to diff. -0.000093 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.243625434537080
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4638 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9145 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6045
|
|||
|
|
|||
|
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 | 26 | | 0.982121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041131 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.038754 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055316 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.075869 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196890
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035131
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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= 0.837282
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4077239232 11.0947323257
|
|||
|
2 0.5773997993 15.7118477827
|
|||
|
3 0.8363226469 22.7574968690
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.257188693285514
|
|||
|
@@ 3 2 -459.087512817139043
|
|||
|
@@ 3 3 -458.828589969553775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1101 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1917 % / 0.6982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5535
|
|||
|
|
|||
|
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 | 26 | | 0.990079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019776 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028626 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032824 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018940 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020925 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199108
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6743
|
|||
|
|
|||
|
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 | 27 | | 0.973169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014640 |
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.014911 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017365 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020055 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9958 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1479 % / 0.8563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.965679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.032158 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.022035 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198993
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020042
|
|||
|
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= 0.836323
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407724 11.094729
|
|||
|
2 0.577400 15.711863
|
|||
|
3 0.836323 22.757497
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -458.828589947936450
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1101 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1917 % / 0.6982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5535
|
|||
|
|
|||
|
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 | 26 | | 0.990079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019776 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028626 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032824 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018940 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020925 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199108
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6743
|
|||
|
|
|||
|
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 | 27 | | 0.973169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014640 |
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.014911 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017365 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020055 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7575 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9958 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1479 % / 0.8563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.965679 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.032158 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.022035 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198993
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020042
|
|||
|
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= 0.577400
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407839 11.097877
|
|||
|
2 0.577585 15.716878
|
|||
|
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= 0.577585
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407839 11.097877
|
|||
|
2 0.577585 15.716876
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.087328048996824
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0979 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1171 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1901 % / 0.6927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5956
|
|||
|
|
|||
|
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 | 26 | | 0.990113 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019674 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028439 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032661 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018836 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199115
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018792
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7169 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4699 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0732 % / 0.4569 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6983
|
|||
|
|
|||
|
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 | 27 | | 0.973178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014620 |
|
|||
|
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.014886 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017345 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020007 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017345 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014562
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.407839
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407909 11.099769
|
|||
|
|
|||
|
Converged root to diff. -0.000070 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.257003609543688
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0998 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1210 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1893 % / 0.6898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6189
|
|||
|
|
|||
|
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 | 26 | | 0.990134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019618 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028345 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032576 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018779 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020682 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199119
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018751
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
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= 0.935932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8393433255 22.8396937137
|
|||
|
2 0.8406991614 22.8765878853
|
|||
|
3 0.9340196213 25.4159667736
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.825569291001102
|
|||
|
@@ 4 2 -458.824213455103347
|
|||
|
@@ 4 3 -458.730892995225304
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1376 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8624 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8254
|
|||
|
|
|||
|
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 | 15 | | -0.692935 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.692935 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007438 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020721 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007438 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010794 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010794 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023125 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007597 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020721 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023125 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007597 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015828 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007277 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031019 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031019 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006973 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012247 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021575 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021575 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014925 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007353 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008864 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010949 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031019 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021575 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006973 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014925 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015828 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012247 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007353 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007277 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008864 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031019 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021575 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010949 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030387 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019321 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025460 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018165 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007289 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030387 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030387 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018165 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019321 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007638 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019321 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007289 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030387 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019321 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025460 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007638 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025460 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025460 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022380 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019422 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022380 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022784 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012407 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007852 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014443 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010805 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012553 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019422 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022784 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008251 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007356 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006820 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008436 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014443 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022380 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019422 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006801 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006801 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022380 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022784 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008251 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010805 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012553 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019422 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022784 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012407 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007852 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008436 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014443 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007356 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006820 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014443 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197117
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006767
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8766 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9155 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6053
|
|||
|
|
|||
|
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 | 15 | | 0.693937 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.038653 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.038653 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196891
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3398 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0491
|
|||
|
|
|||
|
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 | 16 | | 0.694053 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.694053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033025 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033025 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033025 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197322
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032620
|
|||
|
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= 0.934020
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.839345 22.839732
|
|||
|
2 0.840701 22.876636
|
|||
|
3 0.934021 25.416007
|
|||
|
|
|||
|
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 -458.730891511881623
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1376 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8624 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8254
|
|||
|
|
|||
|
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 | 15 | | -0.692935 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.692935 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007438 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020721 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007438 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010794 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010794 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023125 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007597 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020721 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023125 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007597 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015828 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007277 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031019 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031019 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006973 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012247 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021575 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021575 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014925 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007353 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008864 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010949 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031019 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021575 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006973 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014925 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015828 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012247 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007353 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007277 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008864 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031019 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021575 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010949 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030387 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019321 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025460 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018165 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007289 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030387 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030387 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018165 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019321 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007638 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019321 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007289 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030387 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019321 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025460 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007638 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025460 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025460 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022380 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019422 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022380 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022784 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012407 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007852 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014443 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010805 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012553 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019422 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022784 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008251 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007356 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006821 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008436 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014443 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022380 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019422 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006801 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006801 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022380 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022784 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008251 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010805 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012553 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019422 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022784 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012407 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007852 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008436 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014443 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007356 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006821 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014443 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197117
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006767
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8766 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9155 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6053
|
|||
|
|
|||
|
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 | 15 | | 0.693937 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.038653 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.038653 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196891
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3398 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0491
|
|||
|
|
|||
|
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 | 16 | | 0.694053 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.694053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033026 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033026 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033026 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197322
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032620
|
|||
|
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= 0.840701
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.839417 22.841712
|
|||
|
2 0.840789 22.879029
|
|||
|
|
|||
|
Converged root to diff. -0.000088 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -458.824123741971846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1426 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8574 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8307
|
|||
|
|
|||
|
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 | 15 | | -0.692957 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.692957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007435 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020713 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007435 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010782 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010782 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023110 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007596 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020713 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023110 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007596 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015818 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007271 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031006 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031006 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006960 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012231 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021563 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021563 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014925 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007345 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008861 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010946 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031006 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021563 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006960 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014925 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015818 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012231 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007345 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007271 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008861 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031006 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021563 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010946 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030362 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019296 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025452 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018002 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007261 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030362 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030362 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018002 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019296 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007622 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019296 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007261 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030362 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019296 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025452 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007622 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025452 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025452 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022364 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019406 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022364 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022765 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012400 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007844 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014434 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010783 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012544 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019406 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022765 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008240 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007330 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006816 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008429 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014434 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022364 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019406 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006791 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006791 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022364 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022765 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008240 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010783 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012544 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019406 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022765 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012400 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007844 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008429 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014434 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007330 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006816 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014434 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197122
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006762
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9305 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6195
|
|||
|
|
|||
|
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 | 15 | | 0.693992 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693992 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.038318 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.038318 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196907
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035040
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.839417
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.839418 22.841736
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -458.825494236821783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1426 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8574 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8307
|
|||
|
|
|||
|
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 | 15 | | -0.692957 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.692957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007435 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020713 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007435 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010782 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010782 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023110 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007596 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020713 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023110 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007596 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015818 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007271 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031006 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031006 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006960 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012231 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021563 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021563 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014925 |
|
|||
|
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007345 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008861 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010946 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031006 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021563 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006960 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014925 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015818 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012231 |
|
|||
|
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007345 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007271 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008861 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031006 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021563 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010946 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030362 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019296 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025452 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018002 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007261 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030362 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030362 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018002 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019296 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007622 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019296 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007261 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030362 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019296 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025452 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007622 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025452 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025452 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022364 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019406 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022364 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022765 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012400 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007844 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014434 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010783 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012544 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019406 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022765 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008240 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007330 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006816 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008429 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014434 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022364 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019406 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006791 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006791 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022364 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022765 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008240 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010783 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012544 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019406 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022765 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012400 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007844 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008429 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014434 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007330 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006816 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014434 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197122
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006762
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
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= 0.896046
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8046433904 21.8954604492
|
|||
|
2 0.8403742160 22.8677456726
|
|||
|
3 0.8943348627 24.3360895600
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.860269226043670
|
|||
|
@@ 4 2 -458.824538400450876
|
|||
|
@@ 4 3 -458.770577753828036
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8955 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3544 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0961 % / 0.5496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4050
|
|||
|
|
|||
|
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 | 15 | | 0.699338 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003476 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009851 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003476 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005229 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005229 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010774 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003670 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009851 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010774 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003670 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004106 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009563 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005978 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007673 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006634 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005066 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015151 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003524 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003541 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006621 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004690 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007892 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004183 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004503 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010753 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007468 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004482 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003969 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005322 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005066 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015151 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003541 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004503 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010753 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004106 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003524 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007468 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009563 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006621 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005978 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004690 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004482 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007673 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007892 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003969 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006634 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005322 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004183 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007121 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003832 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004672 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005036 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009381 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004184 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015644 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007121 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009381 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009797 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004136 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004184 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003832 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012202 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015644 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009797 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008402 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012713 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004672 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004136 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009428 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012713 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005036 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003951 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004363 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011320 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012155 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003903 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003598 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003918 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005092 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006191 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007114 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009673 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005783 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005012 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004697 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003238 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006747 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003489 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003750 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007029 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003651 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003283 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004267 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003239 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005493 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003651 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003283 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004267 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003239 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003951 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004363 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011320 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005783 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005012 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005092 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006191 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007114 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009673 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012155 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003903 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003598 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005493 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003750 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007029 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004697 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003238 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006747 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003489 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199353
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0117 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1512 % / 0.8370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0093
|
|||
|
|
|||
|
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 | 15 | | 0.700161 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.024585 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.021492 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023396 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.021492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199009
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3361 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4677 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0680 % / 0.4643 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6698
|
|||
|
|
|||
|
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 | 16 | | 0.696243 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.696243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016966 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014592
|
|||
|
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= 0.894335
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.804644 21.895487
|
|||
|
2 0.840375 22.867771
|
|||
|
3 0.894336 24.336117
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -458.770576738085367
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8955 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3544 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0961 % / 0.5496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4050
|
|||
|
|
|||
|
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 | 15 | | 0.699338 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003476 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009851 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003476 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005229 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005229 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010774 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003670 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009851 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010774 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003670 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004106 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009563 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005978 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007673 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006634 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005066 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015151 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003524 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003541 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006621 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004690 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007892 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004183 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004503 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010753 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007468 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004482 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003969 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005322 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005066 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015151 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003541 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004503 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010753 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004106 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003524 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007468 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009563 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006621 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005978 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004690 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004482 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007673 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007892 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003969 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006634 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005322 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004183 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007121 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003832 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004672 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005036 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009381 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004184 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015644 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007121 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009381 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009797 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004136 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004184 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003832 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012202 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015644 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009797 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008402 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012713 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004672 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004136 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009428 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012713 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005036 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003951 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004363 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011320 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012155 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003903 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003598 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003918 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005092 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006191 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007114 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009673 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005783 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005012 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004697 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003238 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006747 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003489 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003750 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007029 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003651 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003283 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004267 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003239 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005493 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003651 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003283 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004267 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003239 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003951 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004363 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011320 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005783 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005012 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005092 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006191 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007114 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009673 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012155 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003903 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003598 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005493 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003750 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007029 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004697 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003238 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006747 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003489 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199353
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8678 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0117 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1512 % / 0.8370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0093
|
|||
|
|
|||
|
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 | 15 | | 0.700161 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.024585 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.021492 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023396 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.021492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199009
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3361 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4677 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0680 % / 0.4643 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6698
|
|||
|
|
|||
|
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 | 16 | | 0.696244 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.696244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016966 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014592
|
|||
|
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= 0.840375
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.804675 21.896314
|
|||
|
2 0.840428 22.869199
|
|||
|
|
|||
|
Converged root to diff. -0.000052 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -458.824484992896998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3544 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0961 % / 0.5496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4050
|
|||
|
|
|||
|
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 | 15 | | 0.699338 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003476 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009851 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003476 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005229 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005229 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010774 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003670 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009851 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010774 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003670 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004106 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009563 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005978 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007673 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006634 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005066 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015151 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003524 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003541 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006621 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004690 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007892 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004183 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004503 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010753 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007468 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004482 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003969 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005322 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005066 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015151 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003541 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004503 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010753 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004106 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003524 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007468 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009563 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006621 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005978 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004690 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004482 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007673 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007892 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003969 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006634 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005322 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004183 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007121 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003832 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004672 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005036 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009381 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004184 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015644 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007121 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009381 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009797 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004136 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004184 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003832 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012202 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015644 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009797 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008402 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012713 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004672 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004136 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009428 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012713 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005036 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003951 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004363 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011320 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012155 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003903 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003598 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003918 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005092 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006191 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007114 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009673 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005783 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005012 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004697 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003238 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006747 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003489 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003750 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007029 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003651 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003283 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004267 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003239 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005493 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003651 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003283 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004267 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003239 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003951 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004363 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011320 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005783 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005012 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005092 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006191 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007114 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009673 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012155 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003903 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003598 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005493 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003750 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007029 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004697 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003238 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006747 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003489 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199353
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0164 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1506 % / 0.8330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0332
|
|||
|
|
|||
|
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 | 15 | | 0.700183 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.024230 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.021352 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023287 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.021352 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199014
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019836
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.804675
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.804716 21.897445
|
|||
|
|
|||
|
Converged root to diff. -0.000042 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -458.860196293408592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8974 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3555 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0959 % / 0.5486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4160
|
|||
|
|
|||
|
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 | 15 | | 0.699343 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003474 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009843 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003474 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005223 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004587 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005223 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010765 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003670 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004587 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009843 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010765 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003670 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004101 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009550 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005974 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007667 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006631 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005067 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015142 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003522 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003540 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006611 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004687 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007884 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004185 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004500 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010747 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007454 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004477 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003967 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005317 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005067 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015142 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003540 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004500 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010747 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004101 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003522 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007454 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009550 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006611 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005974 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004687 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004477 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007667 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007884 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003967 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006631 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005317 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004185 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007117 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003829 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004671 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005033 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009352 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004175 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015619 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007117 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009352 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009787 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004131 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004175 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003829 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012194 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015619 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009787 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008394 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012706 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004671 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004131 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009422 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012706 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005033 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003948 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004361 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011312 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012147 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003900 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003599 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004553 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003914 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005084 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006185 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007110 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009667 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005780 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005008 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004693 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003235 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006739 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003488 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003749 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007025 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003646 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003278 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004266 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003233 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005490 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003646 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003278 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004266 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003233 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003948 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004361 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011312 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005780 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005008 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005084 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006185 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007110 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009667 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012147 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003900 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003599 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005490 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004553 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003749 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007025 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004693 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003235 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006739 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003488 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199354
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003211
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.4960425381
|
|||
|
Total MP2 energy: -459.6485751732
|
|||
|
Total CC2 energy: -459.6489262737
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.6154414 | 16.74701 | 135073.779 | 97.05 |
|
|||
|
| ^1A1 | 2 | 0.8233401 | 22.40422 | 180702.265 | 97.87 |
|
|||
|
| ^1A1 | 3 | 0.8478948 | 23.07239 | 186091.396 | 98.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.6001783 | 16.33168 | 131723.909 | 99.14 |
|
|||
|
| ^3A1 | 2 | 0.7298265 | 19.85959 | 160178.411 | 99.63 |
|
|||
|
| ^3A1 | 3 | 0.7739301 | 21.05971 | 169858.014 | 99.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4251380 | 11.56859 | 93306.998 | 98.01 |
|
|||
|
| ^1B1 | 2 | 0.6346271 | 17.26908 | 139284.540 | 98.57 |
|
|||
|
| ^1B1 | 3 | 0.8763273 | 23.84608 | 192331.612 | 98.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.4110859 | 11.18622 | 90222.932 | 99.38 |
|
|||
|
| ^3B1 | 2 | 0.5810312 | 15.81066 | 127521.613 | 99.67 |
|
|||
|
| ^3B1 | 3 | 0.8448705 | 22.99010 | 185427.644 | 99.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4251380 | 11.56859 | 93306.998 | 98.01 |
|
|||
|
| ^1B2 | 2 | 0.6346271 | 17.26908 | 139284.540 | 98.57 |
|
|||
|
| ^1B2 | 3 | 0.8763273 | 23.84608 | 192331.612 | 98.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.4110859 | 11.18622 | 90222.932 | 99.38 |
|
|||
|
| ^3B2 | 2 | 0.5810312 | 15.81066 | 127521.613 | 99.67 |
|
|||
|
| ^3B2 | 3 | 0.8448705 | 22.99010 | 185427.644 | 99.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8473242 | 23.05686 | 185966.163 | 98.63 |
|
|||
|
| ^1A2 | 2 | 0.8478947 | 23.07239 | 186091.373 | 98.61 |
|
|||
|
| ^1A2 | 3 | 0.9416522 | 25.62366 | 206668.765 | 98.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8102340 | 22.04759 | 177825.805 | 99.64 |
|
|||
|
| ^3A2 | 2 | 0.8496428 | 23.11996 | 186475.040 | 99.59 |
|
|||
|
| ^3A2 | 3 | 0.8995487 | 24.47796 | 197428.110 | 99.72 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.0334848481
|
|||
|
2 ^1A1 -458.8255861636
|
|||
|
3 ^1A1 -458.8010314796
|
|||
|
1 ^3A1 -459.0487479792
|
|||
|
2 ^3A1 -458.9190997282
|
|||
|
3 ^3A1 -458.8749962111
|
|||
|
1 ^1B1 -459.2237883054
|
|||
|
2 ^1B1 -459.0142992060
|
|||
|
3 ^1B1 -458.7725989606
|
|||
|
1 ^3B1 -459.2378403460
|
|||
|
2 ^3B1 -459.0678950460
|
|||
|
3 ^3B1 -458.8040557525
|
|||
|
1 ^1B2 -459.2237883054
|
|||
|
2 ^1B2 -459.0142992060
|
|||
|
3 ^1B2 -458.7725989606
|
|||
|
1 ^3B2 -459.2378403460
|
|||
|
2 ^3B2 -459.0678950460
|
|||
|
3 ^3B2 -458.8040557525
|
|||
|
1 ^1A2 -458.8016020807
|
|||
|
2 ^1A2 -458.8010315807
|
|||
|
3 ^1A2 -458.7072740832
|
|||
|
1 ^3A2 -458.8386922842
|
|||
|
2 ^3A2 -458.7992834696
|
|||
|
3 ^3A2 -458.7493776079
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.4960425381
|
|||
|
Total RSTAR energy: -459.6489262737
|
|||
|
Total CCSD energy: -459.6627120910
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.6057519 | 16.48335 | 132947.184 | 95.21 |
|
|||
|
| ^1A1 | 2 | 0.8128872 | 22.11979 | 178408.124 | 95.82 |
|
|||
|
| ^1A1 | 3 | 0.8429758 | 22.93854 | 185011.806 | 97.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.5917175 | 16.10145 | 129866.970 | 98.70 |
|
|||
|
| ^3A1 | 2 | 0.7249172 | 19.72600 | 159100.932 | 99.33 |
|
|||
|
| ^3A1 | 3 | 0.7707825 | 20.97406 | 169167.195 | 99.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4220450 | 11.48443 | 92628.171 | 97.16 |
|
|||
|
| ^1B1 | 2 | 0.6311201 | 17.17365 | 138514.851 | 97.55 |
|
|||
|
| ^1B1 | 3 | 0.8671054 | 23.59514 | 190307.631 | 96.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.4085598 | 11.11748 | 89668.521 | 99.19 |
|
|||
|
| ^3B1 | 2 | 0.5789185 | 15.75317 | 127057.921 | 99.49 |
|
|||
|
| ^3B1 | 3 | 0.8372824 | 22.78361 | 183762.243 | 99.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4220450 | 11.48443 | 92628.171 | 97.16 |
|
|||
|
| ^1B2 | 2 | 0.6311201 | 17.17365 | 138514.851 | 97.55 |
|
|||
|
| ^1B2 | 3 | 0.8671054 | 23.59514 | 190307.631 | 96.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.4085598 | 11.11748 | 89668.521 | 99.19 |
|
|||
|
| ^3B2 | 2 | 0.5789185 | 15.75317 | 127057.921 | 99.49 |
|
|||
|
| ^3B2 | 3 | 0.8372824 | 22.78361 | 183762.243 | 99.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8413939 | 22.89549 | 184664.623 | 97.30 |
|
|||
|
| ^1A2 | 2 | 0.8429757 | 22.93854 | 185011.777 | 97.28 |
|
|||
|
| ^1A2 | 3 | 0.9359319 | 25.46800 | 205413.305 | 97.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8066866 | 21.95106 | 177047.241 | 99.40 |
|
|||
|
| ^3A2 | 2 | 0.8424704 | 22.92478 | 184900.872 | 99.16 |
|
|||
|
| ^3A2 | 3 | 0.8960457 | 24.38265 | 196659.308 | 99.49 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.0569601456
|
|||
|
2 ^1A1 -458.8498248579
|
|||
|
3 ^1A1 -458.8197362713
|
|||
|
1 ^3A1 -459.0709946334
|
|||
|
2 ^3A1 -458.9377948973
|
|||
|
3 ^3A1 -458.8919296296
|
|||
|
1 ^1B1 -459.2406670871
|
|||
|
2 ^1B1 -459.0315919856
|
|||
|
3 ^1B1 -458.7956067153
|
|||
|
1 ^3B1 -459.2541522431
|
|||
|
2 ^3B1 -459.0837935995
|
|||
|
3 ^3B1 -458.8254296966
|
|||
|
1 ^1B2 -459.2406670871
|
|||
|
2 ^1B2 -459.0315919856
|
|||
|
3 ^1B2 -458.7956067153
|
|||
|
1 ^3B2 -459.2541522431
|
|||
|
2 ^3B2 -459.0837935995
|
|||
|
3 ^3B2 -458.8254296966
|
|||
|
1 ^1A2 -458.8213181535
|
|||
|
2 ^1A2 -458.8197364000
|
|||
|
3 ^1A2 -458.7267801998
|
|||
|
1 ^3A2 -458.8560254990
|
|||
|
2 ^3A2 -458.8202417197
|
|||
|
3 ^3A2 -458.7666663461
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.4960425381
|
|||
|
Total RSTAR energy: -459.6627120910
|
|||
|
Total CC3 energy: -459.6649126165
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.6049120 | 16.46049 | 132762.832 | 94.64 |
|
|||
|
| ^1A1 | 2 | 0.8117322 | 22.08836 | 178154.617 | 95.48 |
|
|||
|
| ^1A1 | 3 | 0.8407890 | 22.87903 | 184531.860 | 97.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.5910746 | 16.08396 | 129725.875 | 98.54 |
|
|||
|
| ^3A1 | 2 | 0.7239566 | 19.69986 | 158890.116 | 99.29 |
|
|||
|
| ^3A1 | 3 | 0.7694955 | 20.93904 | 168884.734 | 99.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4212872 | 11.46381 | 92461.848 | 96.91 |
|
|||
|
| ^1B1 | 2 | 0.6293271 | 17.12486 | 138121.327 | 97.42 |
|
|||
|
| ^1B1 | 3 | 0.8657944 | 23.55946 | 190019.899 | 95.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.4079090 | 11.09977 | 89525.678 | 99.12 |
|
|||
|
| ^3B1 | 2 | 0.5775846 | 15.71688 | 126765.159 | 99.47 |
|
|||
|
| ^3B1 | 3 | 0.8363227 | 22.75750 | 183551.608 | 99.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4212872 | 11.46381 | 92461.848 | 96.91 |
|
|||
|
| ^1B2 | 2 | 0.6293271 | 17.12486 | 138121.327 | 97.42 |
|
|||
|
| ^1B2 | 3 | 0.8657944 | 23.55946 | 190019.899 | 95.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.4079090 | 11.09977 | 89525.678 | 99.12 |
|
|||
|
| ^3B2 | 2 | 0.5775846 | 15.71688 | 126765.159 | 99.47 |
|
|||
|
| ^3B2 | 3 | 0.8363227 | 22.75750 | 183551.608 | 99.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8394184 | 22.84174 | 184231.038 | 97.14 |
|
|||
|
| ^1A2 | 2 | 0.8407889 | 22.87903 | 184531.827 | 96.93 |
|
|||
|
| ^1A2 | 3 | 0.9340211 | 25.41601 | 204993.936 | 97.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8047163 | 21.89745 | 176614.817 | 99.36 |
|
|||
|
| ^3A2 | 2 | 0.8404276 | 22.86920 | 184452.541 | 99.02 |
|
|||
|
| ^3A2 | 3 | 0.8943359 | 24.33612 | 196284.035 | 99.47 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.0600006399
|
|||
|
2 ^1A1 -458.8531804462
|
|||
|
3 ^1A1 -458.8241235884
|
|||
|
1 ^3A1 -459.0738380329
|
|||
|
2 ^3A1 -458.9409559720
|
|||
|
3 ^3A1 -458.8954171400
|
|||
|
1 ^1B1 -459.2436254345
|
|||
|
2 ^1B1 -459.0355855412
|
|||
|
3 ^1B1 -458.7991182436
|
|||
|
1 ^3B1 -459.2570036095
|
|||
|
2 ^3B1 -459.0873280490
|
|||
|
3 ^3B1 -458.8285899479
|
|||
|
1 ^1B2 -459.2436254345
|
|||
|
2 ^1B2 -459.0355855412
|
|||
|
3 ^1B2 -458.7991182436
|
|||
|
1 ^3B2 -459.2570036095
|
|||
|
2 ^3B2 -459.0873280490
|
|||
|
3 ^3B2 -458.8285899479
|
|||
|
1 ^1A2 -458.8254942368
|
|||
|
2 ^1A2 -458.8241237420
|
|||
|
3 ^1A2 -458.7308915119
|
|||
|
1 ^3A2 -458.8601962934
|
|||
|
2 ^3A2 -458.8244849929
|
|||
|
3 ^3A2 -458.7705767381
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 285.960 87.076
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:15:54 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 4 minutes 46 seconds
|
|||
|
Total wall time used in DALTON: 1 minute 27 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:15:54 2020
|
|||
|
Host name : nazare094.cluster
|