8231 lines
331 KiB
Plaintext
8231 lines
331 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 08:17:57 2020
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Host name : nazare094.cluster
|
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/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
|
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|
| 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 2.600
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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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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
|
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|
----------------------------
|
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|
17 : 0.00000000 0.00000000 0.07283455 Isotope 1
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1 : 0.00000000 0.00000000 -2.52716545 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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|
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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
|
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|
Reflection in the xz-plane
|
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|
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|
* Group multiplication table
|
|||
|
|
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|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
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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
|
|||
|
-----+--------------------
|
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|
A1 | 1 1 1 1
|
|||
|
B1 | 1 -1 1 -1
|
|||
|
B2 | 1 -1 -1 1
|
|||
|
A2 | 1 1 -1 -1
|
|||
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|
|||
|
* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
|
B1 | B1 A1 A2 B2
|
|||
|
B2 | B2 A2 A1 B1
|
|||
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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
|
|||
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--------------------
|
|||
|
|
|||
|
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 -2.5271654542
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0728345458
|
|||
|
|
|||
|
|
|||
|
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 : 1.375861 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 1.375861
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 1.854362 0.000000 1.000000 0.000000
|
|||
|
IC 1.854362 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 272535.31 MHz ( 9.090799 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 6.538461538462 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 -1.28897818 -3.27625552 -10.92841208
|
|||
|
|
|||
|
|
|||
|
|
|||
|
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: 0.07 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
|
|||
|
-104.884312 -10.686432 -8.072675 -2.466972 -0.691581
|
|||
|
-0.291352 -0.222224 -0.140852 -0.019748
|
|||
|
|
|||
|
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 08:17:57 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 -460.013631402 1.05D+00 -4.60D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.003623
|
|||
|
@ MULPOP H 0.07; Cl -0.07;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -460.079182956 2.19D-01 -6.56D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999925
|
|||
|
@ MULPOP H 0.13; Cl -0.13;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -460.083875860 6.13D-02 -4.69D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000616
|
|||
|
@ MULPOP H 0.16; Cl -0.16;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -460.084353658 1.54D-02 -4.78D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000417
|
|||
|
@ MULPOP H 0.18; Cl -0.18;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -460.084397834 2.84D-03 -4.42D-05 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000440
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -460.084399136 6.99D-04 -1.30D-06 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000442
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -460.084399188 8.49D-05 -5.20D-08 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000444
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -460.084399189 1.12D-05 -1.02D-09 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000444
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -460.084399189 1.02D-06 -1.51D-11 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000444
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -460.084399189 2.89D-07 -1.14D-13 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -460.084399189112 2.89D-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 -104.85162820 -10.57170674 -8.04028042 -1.09665431 -0.59985560
|
|||
|
0.12148638 0.50340332 0.72127693 0.86547681 0.98289128
|
|||
|
1.26456095 2.27885221 3.20977821
|
|||
|
|
|||
|
2 B1 -8.03688262 -0.46932923 0.75186752 0.88965868 1.65219423
|
|||
|
|
|||
|
|
|||
|
3 B2 -8.03688262 -0.46932923 0.75186752 0.88965868 1.65219423
|
|||
|
|
|||
|
|
|||
|
4 A2 0.98289128
|
|||
|
|
|||
|
E(LUMO) : 0.12148638 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.46932923 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.59081561 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.027 0.007
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -460.084399189112
|
|||
|
@ Nuclear repulsion: 6.538461538462
|
|||
|
@ Electronic energy: -466.622860727574
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000289110
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:17:57 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 0.0000 0.0001 -0.0009 0.2596 0.6233 -0.4020 1.8069
|
|||
|
2 H :s -0.0000 -0.0008 0.0009 -0.1105 -0.1812 -1.1559 -1.9389
|
|||
|
3 H :pz 0.0000 0.0004 -0.0004 0.0250 0.0338 0.0017 -0.0164
|
|||
|
4 Cl :s 1.0000 0.0000 0.0000 -0.0003 0.0022 -0.0148 0.0093
|
|||
|
5 Cl :s 0.0001 -1.0014 0.0047 -0.0052 0.0077 -0.0842 0.0525
|
|||
|
6 Cl :s 0.0008 -0.0088 -0.0027 0.9324 -0.2528 0.1320 0.0591
|
|||
|
7 Cl :s 0.0002 -0.0011 0.0007 -0.0147 -0.1233 0.7741 0.0292
|
|||
|
8 Cl :pz -0.0000 0.0053 1.0001 0.0046 0.0081 0.0078 -0.0198
|
|||
|
9 Cl :pz 0.0001 0.0013 -0.0000 -0.0724 -0.7548 -0.4710 0.0602
|
|||
|
10 Cl :pz -0.0000 -0.0012 -0.0010 0.0239 0.0764 -0.5714 0.2232
|
|||
|
11 Cl :dxx -0.0003 0.0028 0.0004 -0.0020 -0.0108 -0.0031 -0.0811
|
|||
|
12 Cl :dyy -0.0003 0.0028 0.0004 -0.0020 -0.0108 -0.0031 -0.0811
|
|||
|
13 Cl :dzz -0.0003 0.0025 0.0003 0.0088 0.0371 -0.0446 0.2310
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 H :s 0.0715 -0.4461 0.0000 1.3890 1.0850 0.3145
|
|||
|
2 H :s -0.1658 1.5708 0.0000 -0.7041 0.0861 -0.5114
|
|||
|
3 H :pz -0.1274 0.2022 -0.0000 -0.2355 1.3854 0.2293
|
|||
|
4 Cl :s 0.1049 0.1688 -0.0000 0.0639 0.0425 0.0009
|
|||
|
5 Cl :s 0.6711 1.0988 -0.0000 0.4122 0.2461 0.6346
|
|||
|
6 Cl :s 1.6299 2.5343 -0.0000 0.8931 0.2138 3.6952
|
|||
|
7 Cl :s -2.3167 -4.2093 0.0000 -1.4769 -1.3285 0.3289
|
|||
|
8 Cl :pz 0.1399 -0.1227 -0.0000 -0.0826 0.0988 0.0374
|
|||
|
9 Cl :pz 1.3605 -1.0971 0.0000 -0.5946 0.9166 0.2868
|
|||
|
10 Cl :pz -1.6113 1.7741 0.0000 1.0072 0.1034 -0.3220
|
|||
|
11 Cl :dxx 0.1393 0.1397 -0.5000 0.3270 0.2856 -1.0386
|
|||
|
12 Cl :dyy 0.1393 0.1397 0.5000 0.3270 0.2856 -1.0386
|
|||
|
13 Cl :dzz 0.1746 0.2625 0.0000 -0.4169 -0.4560 -1.1226
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :px -0.0000 -0.0208 0.0119 -0.3200 1.0055
|
|||
|
2 Cl :px -0.9999 0.0010 -0.1917 -0.0079 0.0171
|
|||
|
3 Cl :px 0.0027 -0.9696 -1.8156 -0.0219 0.0507
|
|||
|
4 Cl :px -0.0008 -0.0302 2.0634 0.1170 -0.2754
|
|||
|
5 Cl :dxz 0.0002 0.0142 -0.0104 0.8768 0.5414
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :py -0.0000 -0.0208 0.0119 -0.3200 1.0055
|
|||
|
2 Cl :py -0.9999 0.0010 -0.1917 -0.0079 0.0171
|
|||
|
3 Cl :py 0.0027 -0.9696 -1.8156 -0.0219 0.0507
|
|||
|
4 Cl :py -0.0008 -0.0302 2.0634 0.1170 -0.2754
|
|||
|
5 Cl :dyz 0.0002 0.0142 -0.0104 0.8768 0.5414
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Cl :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.06 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:17:57 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 : -460.2416962292336962
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -460.2416923671202085
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -460.2421926141742006
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -460.2422247412940237
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -460.2422217064992083
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -460.2422217025425653
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -460.242221702543
|
|||
|
Final 2-norm of the CC vector function: 4.60204670D-05
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0843991891
|
|||
|
|
|||
|
Total MP2 energy: -460.2416962292
|
|||
|
|
|||
|
Total CC2 energy: -460.2422217025
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4608178145 12.5394906012
|
|||
|
2 0.8045160256 21.8919946758
|
|||
|
3 0.8145654548 22.1654535557
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.781403888042064
|
|||
|
@@ 1 2 -459.437705676937469
|
|||
|
@@ 1 3 -459.427656247707205
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5395 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6453 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3547 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4395
|
|||
|
|
|||
|
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 | | 0.977105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.041424 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.056248 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.043859 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.038107 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.038107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197631
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1346 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8654 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8223
|
|||
|
|
|||
|
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 | | 0.919844 |
|
|||
|
| 2 2 | 2 2 | 45 | | -0.216526 |
|
|||
|
| 3 3 | 2 2 | 51 | | -0.216527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.042788 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.076318 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.038391 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.037161 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.037161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197114
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033855
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0815 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4101
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.891472 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.243552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.086856 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.081870 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.067018 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060661 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060661 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.064357 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.064357 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.064356 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.064356 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9469
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191918
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056280
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3324910294 9.0475411482
|
|||
|
2 0.6959941815 18.9389650805
|
|||
|
3 0.7301865361 19.8693863786
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.909730673111198
|
|||
|
@@ 1 2 -459.546227521049673
|
|||
|
@@ 1 3 -459.512035166446879
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0475 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5560 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1182 % / 0.3259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.9736
|
|||
|
|
|||
|
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 | | 0.964370 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.203812 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.017249 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019763 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.016929 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.016929 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199555
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013327
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5105 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1202 % / 0.3693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2578
|
|||
|
|
|||
|
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 | | 0.949160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | 0.014293 |
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.019840 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.016381 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.016789 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.016789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9499
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199510
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2805 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0926 % / 0.6269 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7471
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.691684 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.424451 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.424451 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019941 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.025068 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.020218 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.020218 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.019999 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.019999 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.019999 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.019999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9177
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199279
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016964
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2731304963 7.4322588731
|
|||
|
2 0.6339309271 17.2501380195
|
|||
|
3 0.8225152139 22.3817775037
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.969091206286180
|
|||
|
@@ 2 2 -459.608290775457590
|
|||
|
@@ 2 3 -459.419706488651855
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4323 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1352 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8229
|
|||
|
|
|||
|
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 | | 0.974913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.085973 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.039149 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.034686 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.042364 |
|
|||
|
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.034059 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.034059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197114
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6948 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3052 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4088
|
|||
|
|
|||
|
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 | | 0.971654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.039367 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.050360 |
|
|||
|
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.038054 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.041890 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.083245 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.049378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196667
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036360
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3818 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7521
|
|||
|
|
|||
|
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 | | 0.984660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.032808 |
|
|||
|
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.031955 |
|
|||
|
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.033399 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.031327 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036049 |
|
|||
|
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030714 |
|
|||
|
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.033399 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029301
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2482379934 6.7548994142
|
|||
|
2 0.6104092336 16.6100801806
|
|||
|
3 0.7916204264 21.5410875720
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.993983709133886
|
|||
|
@@ 2 2 -459.631812468948056
|
|||
|
@@ 2 3 -459.450601276112764
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2509 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1697 % / 0.5794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5108
|
|||
|
|
|||
|
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 | | 0.978978 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.036877 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.023106 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199250
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0152 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2781 % / 0.7067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0273
|
|||
|
|
|||
|
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 | | 0.975724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.021376 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.020720 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.035669 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.038988 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.024760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199013
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019847
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4283 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1375 % / 0.4342 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1883
|
|||
|
|
|||
|
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 | | 0.978916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.018941 |
|
|||
|
| 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | -0.015418 |
|
|||
|
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.015916 |
|
|||
|
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.015916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199428
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015122
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2731304963 7.4322588731
|
|||
|
2 0.6339309271 17.2501380195
|
|||
|
3 0.8225152139 22.3817775037
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.969091206286180
|
|||
|
@@ 3 2 -459.608290775457590
|
|||
|
@@ 3 3 -459.419706488651855
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4323 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1352 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8229
|
|||
|
|
|||
|
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 | | 0.974913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.034059 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.042364 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.085973 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.034686 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.039149 |
|
|||
|
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | 0.034059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197114
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.2501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6948 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3052 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4088
|
|||
|
|
|||
|
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 | | 0.971654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.039367 |
|
|||
|
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.038054 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.050360 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.041890 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.083245 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.049378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196667
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036360
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3818 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7521
|
|||
|
|
|||
|
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 | | 0.984660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.033399 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.032808 |
|
|||
|
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.031955 |
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.031327 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036049 |
|
|||
|
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030714 |
|
|||
|
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.033399 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197842
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029301
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2482379934 6.7548994142
|
|||
|
2 0.6104092336 16.6100801806
|
|||
|
3 0.7916204264 21.5410875720
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.993983709133886
|
|||
|
@@ 3 2 -459.631812468948056
|
|||
|
@@ 3 3 -459.450601276112764
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2509 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1697 % / 0.5794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5108
|
|||
|
|
|||
|
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 | | 0.978978 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.036877 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.023106 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199250
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0152 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2781 % / 0.7067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0273
|
|||
|
|
|||
|
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 | | 0.975724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.021376 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.020720 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.035669 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.038988 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.024760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199013
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019847
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4283 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1375 % / 0.4342 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1883
|
|||
|
|
|||
|
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 | | 0.978916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.015916 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.018941 |
|
|||
|
| 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | -0.015418 |
|
|||
|
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.015916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199428
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015122
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.866
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8544967555 23.2520395199
|
|||
|
2 0.8554989055 23.2793094083
|
|||
|
3 0.9312722464 25.3412068998
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.387724947049492
|
|||
|
@@ 4 2 -459.386722797060031
|
|||
|
@@ 4 3 -459.310949456181220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2520 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5181 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4819 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1535
|
|||
|
|
|||
|
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 | | 0.701237 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.701237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.030103 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030103 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030103 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.030103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198513
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2793 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4870 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5130 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0681
|
|||
|
|
|||
|
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 | | 0.701222 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.701222 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.030105 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.030105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198481
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024601
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3969 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.6031 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8345
|
|||
|
|
|||
|
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 | | 0.700388 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.700388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.031696 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.031696 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.031696 |
|
|||
|
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.031696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198390
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025323
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8160918944 22.2069900892
|
|||
|
2 0.8574970749 23.3336823647
|
|||
|
3 0.8935793575 24.3155312195
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.426129808139478
|
|||
|
@@ 4 2 -459.384724627616720
|
|||
|
@@ 4 3 -459.348642345023677
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2070 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6246 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0912 % / 0.2842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.2915
|
|||
|
|
|||
|
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 | | 0.703872 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.703872 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014012 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014012 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199624
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5575 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0860 % / 0.3566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.9992
|
|||
|
|
|||
|
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 | | -0.704925 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.704925 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010248 |
|
|||
|
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.003999 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010105 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004627 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.003999 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005513 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004627 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | -0.002904 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.002869 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005513 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.010105 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.002869 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.006498 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007122 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.008920 |
|
|||
|
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.005986 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.006120 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008920 |
|
|||
|
| 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | -0.002672 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.002968 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.002672 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.004570 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.006349 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.005477 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.002914 |
|
|||
|
| 1 2 3 1 | 4 2 2 5 | 29 14 | (-) 458 | -0.002666 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.002914 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.006120 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008920 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.002672 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.002914 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.006498 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.004570 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.007122 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.006349 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.005477 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.008920 |
|
|||
|
| 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | 0.002672 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.002914 |
|
|||
|
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.005986 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002968 |
|
|||
|
| 3 1 1 2 | 2 8 5 2 | 14 31 | (-) 1004 | -0.002666 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.002803 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.005607 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005598 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006262 |
|
|||
|
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.011461 |
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.011635 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.005180 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.003467 |
|
|||
|
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.002803 |
|
|||
|
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | -0.004099 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.002803 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.006882 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.005180 |
|
|||
|
| 1 1 3 2 | 8 4 1 2 | 25 27 | (-) 883 | 0.003009 |
|
|||
|
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.003983 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.006921 |
|
|||
|
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004390 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.002884 |
|
|||
|
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004264 |
|
|||
|
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.003983 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003694 |
|
|||
|
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.005607 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.005607 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.007521 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.003467 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.005135 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.006921 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003694 |
|
|||
|
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.003766 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005598 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005598 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.002803 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.005607 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005598 |
|
|||
|
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.011461 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006262 |
|
|||
|
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | -0.004099 |
|
|||
|
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.004052 |
|
|||
|
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004390 |
|
|||
|
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.004246 |
|
|||
|
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.004491 |
|
|||
|
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.003830 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.009030 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.003459 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003045 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004931 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.006120 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.009030 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010718 |
|
|||
|
| 3 1 2 1 | 2 3 1 4 | 7 27 | (+) 1538 | 0.002919 |
|
|||
|
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | -0.004796 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004252 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004043 |
|
|||
|
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.003459 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.003852 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.004290 |
|
|||
|
| 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | 0.003765 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.004916 |
|
|||
|
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | -0.003631 |
|
|||
|
| 3 1 2 1 | 2 1 2 5 | 10 33 | (+) 1643 | -0.003960 |
|
|||
|
| 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.003661 |
|
|||
|
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.004125 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.009030 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.003459 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003626 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004069 |
|
|||
|
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | 0.002976 |
|
|||
|
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004493 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.003626 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004069 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003045 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.004931 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.006120 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.009030 |
|
|||
|
| 2 2 3 2 | 2 2 1 2 | 13 45 | (+) 1850 | -0.002919 |
|
|||
|
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.004796 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004252 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004043 |
|
|||
|
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.003459 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010718 |
|
|||
|
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004493 |
|
|||
|
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | -0.002976 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.004916 |
|
|||
|
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.004125 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.003852 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.004290 |
|
|||
|
| 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | -0.003765 |
|
|||
|
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | 0.003631 |
|
|||
|
| 2 3 3 3 | 2 2 2 2 | 16 51 | (+) 1955 | 0.003960 |
|
|||
|
| 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.003661 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9989
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199557
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002661
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3155 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6188 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0878 % / 0.2934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.1652
|
|||
|
|
|||
|
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 | | 0.701178 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.701178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015083 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199618
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012349
|
|||
|
|
|||
|
|
|||
|
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 : -460.2422217025425653
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -460.2542243456725259
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -460.2573943114536519
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -460.2575581940319580
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -460.2575687780382054
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -460.2575609935165062
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -460.2575613804087311
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -460.2575614059208533
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -460.2575613577250238
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -460.2575613596375774
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -460.257561359638
|
|||
|
Final 2-norm of the CC vector function: 2.99202354D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0843991891
|
|||
|
|
|||
|
Total RSTAR energy: -460.2422217025
|
|||
|
|
|||
|
Total CCSD energy: -460.2575613596
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.4575689739 12.4510851508
|
|||
|
2 0.7277868282 19.8040870058
|
|||
|
3 0.7978317260 21.7101056308
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.799992385758742
|
|||
|
@@ 1 2 -459.529774531413580
|
|||
|
@@ 1 3 -459.459729633647157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1334 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8666 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9862
|
|||
|
|
|||
|
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 | | 0.968092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.049474 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.087861 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.058646 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.042635 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.042635 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196095
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039327
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8041 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.3571 %
|
|||
|
|
|||
|
Double Excitation Contribution : 32.6429 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4365
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.776366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.173242 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.175007 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.238810 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.141805 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.238806 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.141803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9042
|
|||
|
|
|||
|
Printed all single excitations greater than 0.164143
|
|||
|
|
|||
|
Printed all double excitations greater than 0.114268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0757 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3940
|
|||
|
|
|||
|
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 | | 0.926212 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.049670 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.092385 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.062562 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.044546 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.044546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9364
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195014
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044382
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3317358726 9.0269922869
|
|||
|
2 0.6923198522 18.8389814932
|
|||
|
3 0.7099269530 19.3180950792
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.925825486989424
|
|||
|
@@ 1 2 -459.565241507483279
|
|||
|
@@ 1 3 -459.547634406632596
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3656 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1211 % / 0.5134 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5148
|
|||
|
|
|||
|
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 | | 0.963416 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.205643 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.020904 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025576 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020201 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199365
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0553 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1142 % / 0.8305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2396
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.328395 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.895928 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.028904 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.021210 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019439
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6162 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1307 % / 2.2531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3992
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.759250 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.373741 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.273363 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.273363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.038022 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.051229 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.037614 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.037614 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.033806 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.042286 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.042286 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.033806 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.042286 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.042286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9391
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197602
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030879
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2675477722 7.2803452240
|
|||
|
2 0.6268260610 17.0568047796
|
|||
|
3 0.8046216662 21.8948693014
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.990013587432202
|
|||
|
@@ 2 2 -459.630735298604009
|
|||
|
@@ 2 3 -459.452939693484041
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2803 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8166 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2770
|
|||
|
|
|||
|
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 | | 0.962146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.135545 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.045917 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067298 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194748
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6298 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3702 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1978
|
|||
|
|
|||
|
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 | | 0.959691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.056279 |
|
|||
|
| 1 1 2 1 | 4 7 1 5 | 19 39 | 1273 | 0.046570 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.056368 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.115388 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.070149 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194556
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 65.9181 %
|
|||
|
|
|||
|
Double Excitation Contribution : 34.0819 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3907
|
|||
|
|
|||
|
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 | | 0.793355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.511748 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.135906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
Printed all single excitations greater than 0.162380
|
|||
|
|
|||
|
Printed all double excitations greater than 0.116759
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2452196982 6.6727674238
|
|||
|
2 0.6055299822 16.4773089962
|
|||
|
3 0.7628202209 20.7573941135
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.012341661428820
|
|||
|
@@ 2 2 -459.652031377442199
|
|||
|
@@ 2 3 -459.494741138755785
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8353 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1463 % / 1.0184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2118
|
|||
|
|
|||
|
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 | | 0.976182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.057353 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.022222 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026163 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198832
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6303 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2415 % / 1.1282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4857
|
|||
|
|
|||
|
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 | | 0.973076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.026491 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.032683 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.056946 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.032797 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198626
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023407
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 62.4144 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8648 % / 36.7208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2886
|
|||
|
|
|||
|
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 | | 0.734827 |
|
|||
|
| 1 2 | 6 2 | 29 | | 0.166778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.550536 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.140337 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9437
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.158006
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.122614
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2675477722 7.2803452240
|
|||
|
2 0.6268260610 17.0568047796
|
|||
|
3 0.8046216662 21.8948693014
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.990013587432202
|
|||
|
@@ 3 2 -459.630735298604009
|
|||
|
@@ 3 3 -459.452939693484041
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2803 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8166 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1834 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2770
|
|||
|
|
|||
|
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 | | 0.962146 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067298 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.135545 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.045917 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194748
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6298 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3702 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1978
|
|||
|
|
|||
|
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 | | 0.959691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.056279 |
|
|||
|
| 1 2 3 2 | 7 2 1 1 | 24 42 | 1377 | 0.046570 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.056368 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.115388 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.070149 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194556
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 65.9181 %
|
|||
|
|
|||
|
Double Excitation Contribution : 34.0819 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3907
|
|||
|
|
|||
|
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 | | 0.793355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.511748 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.135906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
Printed all single excitations greater than 0.162380
|
|||
|
|
|||
|
Printed all double excitations greater than 0.116759
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2452196982 6.6727674238
|
|||
|
2 0.6055299822 16.4773089962
|
|||
|
3 0.7628202209 20.7573941135
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.012341661428820
|
|||
|
@@ 3 2 -459.652031377442199
|
|||
|
@@ 3 3 -459.494741138755785
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8353 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1463 % / 1.0184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2118
|
|||
|
|
|||
|
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 | | 0.976182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.057353 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.022222 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026163 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198832
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6303 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2415 % / 1.1282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4857
|
|||
|
|
|||
|
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 | | 0.973076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.026491 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.032683 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.056946 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.032797 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9762
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198626
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023407
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7574 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 62.4144 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8648 % / 36.7208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2886
|
|||
|
|
|||
|
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 | | 0.734827 |
|
|||
|
| 1 3 | 6 2 | 31 | | 0.166778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.550536 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.140337 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9437
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.158006
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.122614
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.7897067386 21.4890134781
|
|||
|
2 0.8466464843 23.0384227753
|
|||
|
3 0.8513227479 23.1656703808
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.467854621004165
|
|||
|
@@ 4 2 -459.410914875299227
|
|||
|
@@ 4 3 -459.406238611700587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4890 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.0953 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.9047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2066
|
|||
|
|
|||
|
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 | | -0.132856 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.052948 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.132856 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.052948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.901454 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.203997 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.203997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
Printed all single excitations greater than 0.040474
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9199 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0801 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6095
|
|||
|
|
|||
|
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 | | 0.695857 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.695857 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037913 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.037913 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.037913 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196896
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2836 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4947
|
|||
|
|
|||
|
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 | | 0.688892 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.688892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.137288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195227
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043435
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.7354949845 20.0138366084
|
|||
|
2 0.8112086408 22.0741099982
|
|||
|
3 0.8497861753 23.1238581132
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.522066375114321
|
|||
|
@@ 4 2 -459.446352718876994
|
|||
|
@@ 4 3 -459.407775184310083
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.2946 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4370 % / 94.2684 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2364
|
|||
|
|
|||
|
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 | | 0.143652 |
|
|||
|
| 2 3 | 2 2 | 16 | | 0.076047 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.143652 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.076047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.894867 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.200276 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.200276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.046020
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194633
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3256 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0998 % / 0.5746 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1359
|
|||
|
|
|||
|
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 | | 0.703252 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.703252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018147 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018147 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199324
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1239 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9798 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1458 % / 0.8744 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8500
|
|||
|
|
|||
|
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 | | -0.702620 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.702620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.037461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198977
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020201
|
|||
|
|
|||
|
|
|||
|
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 : -460.2575613596375774
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -460.2600762168673327
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -460.2602617859491829
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -460.2603301239238363
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -460.2603313995516601
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -460.2603294295631144
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -460.2603290386280719
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -460.2603289267132141
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -460.2603289351309854
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -460.260328935131
|
|||
|
Final 2-norm of the CC vector function: 4.42163281D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0843991891
|
|||
|
|
|||
|
Total RSTAR energy: -460.2575613596
|
|||
|
|
|||
|
Total CC3 energy: -460.2603289351
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.797832
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4548136678 12.3761094597
|
|||
|
2 0.6913529765 18.8126714672
|
|||
|
3 0.7940182073 21.6063345081
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.805515267285784
|
|||
|
@@ 1 2 -459.568975958670421
|
|||
|
@@ 1 3 -459.466310727847485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3761 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5854 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4146 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6532
|
|||
|
|
|||
|
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 | | 0.965299 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.052284 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.100541 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.061735 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044805 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195536
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8127 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 44.7275 %
|
|||
|
|
|||
|
Double Excitation Contribution : 55.2725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8996
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.629229 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.213773 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.172594 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.387909 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.184497 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.387901 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.184494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9168
|
|||
|
|
|||
|
Printed all single excitations greater than 0.133757
|
|||
|
|
|||
|
Printed all double excitations greater than 0.148691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6063 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5652 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2948
|
|||
|
|
|||
|
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 | | 0.906740 |
|
|||
|
| 2 2 | 2 2 | 45 | | -0.198125 |
|
|||
|
| 3 3 | 2 2 | 51 | | -0.198129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.145420 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.096079 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.096023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191379
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058086
|
|||
|
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= 0.794018
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454818 12.376235
|
|||
|
2 0.691427 18.814684
|
|||
|
3 0.794027 21.606566
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.466302214086511
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5857 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6533
|
|||
|
|
|||
|
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 | | 0.965301 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.052283 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.100533 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.061735 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044805 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195536
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8147 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 44.7453 %
|
|||
|
|
|||
|
Double Excitation Contribution : 55.2547 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8999
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.629353 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.213727 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.172607 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.387803 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.184503 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.387795 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.184500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9167
|
|||
|
|
|||
|
Printed all single excitations greater than 0.133784
|
|||
|
|
|||
|
Printed all double excitations greater than 0.148667
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5641 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4359 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2946
|
|||
|
|
|||
|
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 | | 0.906748 |
|
|||
|
| 2 2 | 2 2 | 45 | | -0.198118 |
|
|||
|
| 3 3 | 2 2 | 51 | | -0.198122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.145399 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.096111 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.096054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191378
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058089
|
|||
|
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= 0.691427
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454969 12.380323
|
|||
|
2 0.693510 18.871357
|
|||
|
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= 0.693510
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454966 12.380258
|
|||
|
2 0.693469 18.870263
|
|||
|
|
|||
|
Converged root to diff. 0.000040 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.566859496291102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3803 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6089 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6662
|
|||
|
|
|||
|
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 | | 0.965424 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.052171 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.100040 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.061646 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044722 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044722 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195560
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 45.8881 %
|
|||
|
|
|||
|
Double Excitation Contribution : 54.1119 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9209
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.637494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.212541 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.173648 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.380610 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.183470 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.380604 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.183467 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9158
|
|||
|
|
|||
|
Printed all single excitations greater than 0.135481
|
|||
|
|
|||
|
Printed all double excitations greater than 0.147122
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.454966
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.455283 12.388883
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.455283
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.455283 12.388875
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.805046138483760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3889 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6565 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6929
|
|||
|
|
|||
|
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 | | 0.965674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.051960 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.098866 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.061452 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044566 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195608
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041682
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.709927
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3313459752 9.0163826370
|
|||
|
2 0.6904543063 18.7882174071
|
|||
|
3 0.7075545490 19.2535386833
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.928982959952862
|
|||
|
@@ 1 2 -459.569874628870082
|
|||
|
@@ 1 3 -459.552774386094541
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0164 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1279 % / 0.5602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0138
|
|||
|
|
|||
|
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 | | 0.963415 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.204776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023019 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027120 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020971 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199311
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7882 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8478 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1227 % / 1.0294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2625
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.374724 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.872728 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.031481 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022218 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9506
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198844
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1494 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1564 % / 2.6941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.743425 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.415927 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.263129 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.263129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.043785 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.058881 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.040578 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.040578 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.035251 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.045682 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.045682 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.035251 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.045682 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.045682 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9400
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033767
|
|||
|
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= 0.707555
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331346 9.016392
|
|||
|
2 0.690455 18.788248
|
|||
|
3 0.707552 19.253482
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.552776451404270
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0164 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1279 % / 0.5602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0138
|
|||
|
|
|||
|
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 | | 0.963415 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.204776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023019 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027120 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020971 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199311
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7882 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8478 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1227 % / 1.0294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2624
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.374735 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.872722 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.031481 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022218 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9506
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198844
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1494 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1564 % / 2.6941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.743427 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.415924 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.263129 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.263129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.043785 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.058881 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.040578 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.040578 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.035251 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.045682 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.045682 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.035251 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.045682 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.045682 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9400
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033767
|
|||
|
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= 0.690455
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331349 9.016462
|
|||
|
2 0.690463 18.788465
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.569865516308084
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3119 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1279 % / 0.5602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0138
|
|||
|
|
|||
|
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 | | 0.963415 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.204779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023019 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027120 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020971 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199311
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8478 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1227 % / 1.0294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2624
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.374736 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.872720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.031481 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022218 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9506
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198844
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021468
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.331349
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331539 9.021644
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.331539
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.331539 9.021644
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.928789626238142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0216 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1271 % / 0.5544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0721
|
|||
|
|
|||
|
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 | | 0.963411 |
|
|||
|
| 1 1 | 2 5 | 34 | | -0.204903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.022725 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.026935 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020887 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020887 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199317
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016511
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.804622
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2642308363 7.1900868066
|
|||
|
2 0.6241890118 16.9850470210
|
|||
|
3 0.7588564061 20.6495332271
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.996098098834977
|
|||
|
@@ 2 2 -459.636139923282769
|
|||
|
@@ 2 3 -459.501472529010698
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8081 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1919 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8923
|
|||
|
|
|||
|
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 | | 0.956452 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.158040 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.051062 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.072033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193709
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049767
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8397
|
|||
|
|
|||
|
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 | | 0.954394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.060524 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.059696 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.135601 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.076552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6495 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.6655 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.3345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3455
|
|||
|
|
|||
|
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 | | 0.156482 |
|
|||
|
| 1 2 | 3 2 | 26 | | 0.253351 |
|
|||
|
| 1 2 | 6 2 | 29 | | 0.099575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.872078 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.218631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9523
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065316
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189034
|
|||
|
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= 0.758856
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264295 7.191846
|
|||
|
2 0.624222 16.985941
|
|||
|
3 0.759967 20.679755
|
|||
|
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= 0.759967
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264294 7.191812
|
|||
|
2 0.624222 16.985943
|
|||
|
3 0.759940 20.679029
|
|||
|
|
|||
|
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -459.500388595265576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8992
|
|||
|
|
|||
|
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 | | 0.956568 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.157572 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.050984 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193730
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6673 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3327 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8459
|
|||
|
|
|||
|
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 | | 0.954498 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.060435 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.059646 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.135214 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.076456 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193564
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050330
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.8909 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.1091 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3496
|
|||
|
|
|||
|
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 | | 0.156274 |
|
|||
|
| 1 2 | 3 2 | 26 | | 0.257610 |
|
|||
|
| 1 2 | 6 2 | 29 | | 0.099750 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.870586 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.218742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
Printed all single excitations greater than 0.066003
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188795
|
|||
|
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= 0.624222
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264475 7.196724
|
|||
|
2 0.624323 16.988698
|
|||
|
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= 0.624323
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264475 7.196721
|
|||
|
2 0.624323 16.988698
|
|||
|
|
|||
|
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 -459.636005743972191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1967 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8851 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9184
|
|||
|
|
|||
|
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 | | 0.956891 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.156286 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.050747 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071752 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193789
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9887 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7202 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8632
|
|||
|
|
|||
|
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 | | 0.954780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.060227 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.059510 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.134089 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.076181 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193618
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050119
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.264475
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264908 7.208510
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.264908
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264907 7.208499
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.995421480315599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0071 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9929 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9606
|
|||
|
|
|||
|
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 | | 0.957586 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.153522 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.050223 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193915
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048961
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.762820
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2429037174 6.6097463792
|
|||
|
2 0.6035094335 16.4223270705
|
|||
|
3 0.7070601926 19.2400865596
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.017425217766004
|
|||
|
@@ 2 2 -459.656819501587449
|
|||
|
@@ 2 3 -459.553268742558998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6300 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1616 % / 1.2084 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4848
|
|||
|
|
|||
|
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 | | 0.974619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.067254 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024621 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198625
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3200 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3200 % / 1.3601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6500
|
|||
|
|
|||
|
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 | | 0.971542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.028312 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.040844 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.065975 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.036375 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198313
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.8063 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.7735 % / 75.4202 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5435
|
|||
|
|
|||
|
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 | | 0.218447 |
|
|||
|
| 1 2 | 3 2 | 26 | | 0.353035 |
|
|||
|
| 1 2 | 6 2 | 29 | | 0.195833 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.804407 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.196293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9467
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.095512
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175720
|
|||
|
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= 0.707060
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242961 6.611306
|
|||
|
2 0.603539 16.423136
|
|||
|
3 0.708424 19.277201
|
|||
|
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= 0.708424
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242961 6.611297
|
|||
|
2 0.603541 16.423183
|
|||
|
3 0.708396 19.276425
|
|||
|
|
|||
|
Converged root to diff. 0.000028 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -459.551933316669874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6113 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6350 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1613 % / 1.2037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5007
|
|||
|
|
|||
|
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 | | 0.974660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.066995 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024575 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198630
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023366
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3282 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3178 % / 1.3540 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6691
|
|||
|
|
|||
|
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 | | 0.971586 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.028288 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.040631 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.065785 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.036303 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198321
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 23.1015 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.7701 % / 75.1285 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5481
|
|||
|
|
|||
|
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 | | 0.217731 |
|
|||
|
| 1 2 | 3 2 | 26 | | 0.356935 |
|
|||
|
| 1 2 | 6 2 | 29 | | 0.196261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.802474 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.196230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9465
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.096128
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175384
|
|||
|
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= 0.603541
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243065 6.614135
|
|||
|
2 0.603597 16.424717
|
|||
|
|
|||
|
Converged root to diff. -0.000056 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.656731673469494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6440 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1606 % / 1.1954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5290
|
|||
|
|
|||
|
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 | | 0.974729 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.066558 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024500 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027661 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198639
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023290
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3426 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3140 % / 1.3435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7029
|
|||
|
|
|||
|
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 | | 0.971652 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.028235 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.040240 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.065428 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.036170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025748
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.243065
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243397 6.623162
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.243397
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243397 6.623161
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -460.016932237116976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6695 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1588 % / 1.1717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6117
|
|||
|
|
|||
|
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 | | 0.974930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.065293 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.024252 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198665
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023069
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.804622
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2642308363 7.1900868066
|
|||
|
2 0.6241890118 16.9850470210
|
|||
|
3 0.7588564061 20.6495332271
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.996098098834977
|
|||
|
@@ 3 2 -459.636139923282713
|
|||
|
@@ 3 3 -459.501472529010698
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8081 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1919 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8923
|
|||
|
|
|||
|
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 | | 0.956452 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.072033 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.158040 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.051062 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193709
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049767
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8397
|
|||
|
|
|||
|
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 | | 0.954394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.060524 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.059696 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.135601 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.076552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6495 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.6655 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.3345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3455
|
|||
|
|
|||
|
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 | | 0.156482 |
|
|||
|
| 1 3 | 3 2 | 28 | | 0.253351 |
|
|||
|
| 1 3 | 6 2 | 31 | | 0.099575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.872078 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.218631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9523
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065316
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189034
|
|||
|
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= 0.758856
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264295 7.191846
|
|||
|
2 0.624222 16.985941
|
|||
|
3 0.759967 20.679755
|
|||
|
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= 0.759967
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264294 7.191812
|
|||
|
2 0.624222 16.985943
|
|||
|
3 0.759940 20.679029
|
|||
|
|
|||
|
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -459.500388595265576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8992
|
|||
|
|
|||
|
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 | | 0.956568 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071967 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.157572 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193730
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6673 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3327 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8459
|
|||
|
|
|||
|
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 | | 0.954498 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.060435 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.059646 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.135214 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.076456 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193564
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050330
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6790 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.8909 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.1091 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3496
|
|||
|
|
|||
|
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 | | 0.156274 |
|
|||
|
| 1 3 | 3 2 | 28 | | 0.257610 |
|
|||
|
| 1 3 | 6 2 | 31 | | 0.099750 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.870586 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.218742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
Printed all single excitations greater than 0.066003
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188795
|
|||
|
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= 0.624222
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264475 7.196724
|
|||
|
2 0.624323 16.988698
|
|||
|
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= 0.624323
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264475 7.196721
|
|||
|
2 0.624323 16.988698
|
|||
|
|
|||
|
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 -459.636005743972191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1967 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8851 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9184
|
|||
|
|
|||
|
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 | | 0.956891 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071752 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.156286 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050747 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193789
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9887 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7202 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2798 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8632
|
|||
|
|
|||
|
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 | | 0.954780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.060227 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.059510 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.134089 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.076181 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193618
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050119
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.264475
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264908 7.208510
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.264908
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.264907 7.208499
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.995421480315599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0071 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9929 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9606
|
|||
|
|
|||
|
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 | | 0.957586 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071276 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.153522 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193915
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048961
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.762820
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2429037174 6.6097463792
|
|||
|
2 0.6035094335 16.4223270705
|
|||
|
3 0.7070601926 19.2400865596
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.017425217766004
|
|||
|
@@ 3 2 -459.656819501587449
|
|||
|
@@ 3 3 -459.553268742558998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6300 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1616 % / 1.2084 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4848
|
|||
|
|
|||
|
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 | | 0.974619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.067254 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024621 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198625
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3200 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3200 % / 1.3601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6500
|
|||
|
|
|||
|
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 | | 0.971542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.028312 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.040844 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.065975 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.036375 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198313
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.8063 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.7735 % / 75.4202 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5435
|
|||
|
|
|||
|
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 | | 0.218447 |
|
|||
|
| 1 3 | 3 2 | 28 | | 0.353035 |
|
|||
|
| 1 3 | 6 2 | 31 | | 0.195833 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.804407 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.196293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9467
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.095512
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175720
|
|||
|
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= 0.707060
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242961 6.611306
|
|||
|
2 0.603539 16.423136
|
|||
|
3 0.708424 19.277201
|
|||
|
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= 0.708424
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242961 6.611297
|
|||
|
2 0.603541 16.423183
|
|||
|
3 0.708396 19.276425
|
|||
|
|
|||
|
Converged root to diff. 0.000028 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -459.551933316669874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6113 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6350 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1613 % / 1.2037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5007
|
|||
|
|
|||
|
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 | | 0.974660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.066995 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024575 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198630
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023366
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3282 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3178 % / 1.3540 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6691
|
|||
|
|
|||
|
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 | | 0.971586 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.028288 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.040631 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.065785 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.036303 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198321
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 23.1015 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.7701 % / 75.1285 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5481
|
|||
|
|
|||
|
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 | | 0.217731 |
|
|||
|
| 1 3 | 3 2 | 28 | | 0.356935 |
|
|||
|
| 1 3 | 6 2 | 31 | | 0.196261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.802474 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.196230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9465
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.096128
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175384
|
|||
|
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= 0.603541
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243065 6.614135
|
|||
|
2 0.603597 16.424717
|
|||
|
|
|||
|
Converged root to diff. -0.000056 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.656731673469494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6440 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1606 % / 1.1954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5290
|
|||
|
|
|||
|
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 | | 0.974729 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.066558 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024500 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027661 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198639
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023290
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3426 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3140 % / 1.3435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7029
|
|||
|
|
|||
|
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 | | 0.971652 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.028235 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.040240 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.065428 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.036170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025748
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.243065
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243397 6.623162
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.243397
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.243397 6.623161
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -460.016932237116976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6695 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1588 % / 1.1717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6117
|
|||
|
|
|||
|
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 | | 0.974930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.065293 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.024252 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198665
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023069
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.851323
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6948477534 18.9077691841
|
|||
|
2 0.8442779428 22.9739714827
|
|||
|
3 0.8478169253 23.0702720928
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.565481181771247
|
|||
|
@@ 4 2 -459.416050992289456
|
|||
|
@@ 4 3 -459.412512009876025
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6125 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3875 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0785
|
|||
|
|
|||
|
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 | | -0.043082 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.034562 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.043082 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.034562 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.937966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9412
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015652
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199387
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7119 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4234
|
|||
|
|
|||
|
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 | | 0.695160 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.695160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038506 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.038506 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.038506 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196684
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036266
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6731 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3269 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3906
|
|||
|
|
|||
|
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 | | 0.694499 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.694499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.036936 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036936 |
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.060407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196645
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036479
|
|||
|
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= 0.847817
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.695007 18.912100
|
|||
|
2 0.844281 22.974052
|
|||
|
3 0.847821 23.070387
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.412507778222619
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6136 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3864 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0786
|
|||
|
|
|||
|
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 | | -0.043152 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.034559 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.043152 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.034559 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.937959 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9412
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015667
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199385
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7119 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4234
|
|||
|
|
|||
|
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 | | 0.695160 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.695160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038506 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.038506 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.038506 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196684
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036266
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6724 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3276 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3900
|
|||
|
|
|||
|
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 | | 0.694497 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.694497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.036936 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036936 |
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.060469 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196644
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036483
|
|||
|
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= 0.844281
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.695166 18.916436
|
|||
|
2 0.844284 22.974134
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.416045028882081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9164 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6143 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0786
|
|||
|
|
|||
|
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 | | -0.043171 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.034581 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.043171 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.034581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.937888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9411
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015675
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199385
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7119 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4234
|
|||
|
|
|||
|
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 | | 0.695160 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.695160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038506 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.038506 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.038506 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196684
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036266
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.695166
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.701400 19.086058
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.701400
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.701157 19.079451
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.701157
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.701166 19.079709
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.559162494062377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0797 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6749 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0824
|
|||
|
|
|||
|
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 | | -0.045925 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.035399 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.045925 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.035399 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.935981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9396
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016430
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199324
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.849786
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6388789740 17.3847812257
|
|||
|
2 0.8087484560 22.0071649662
|
|||
|
3 0.8470289962 23.0488314516
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.621449961112660
|
|||
|
@@ 4 2 -459.451580479102006
|
|||
|
@@ 4 3 -459.413299938967384
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
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-------------------------------------------------------------
|
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|
Excitation Energy : 17.3848 eV
|
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|
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|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
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|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2482 %
|
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|
|||
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Double Excitation Contribution (+/-): 0.3349 % / 98.4169 %
|
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|
|||
|
||T1||/||T2|| : 0.1124
|
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Norm of Total Amplitude Vector : 1.0000
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|
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|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.059721 |
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| 2 3 | 2 2 | 16 | | 0.051473 |
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| 3 2 | 1 2 | 9 | | -0.059721 |
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| 3 2 | 2 2 | 10 | | -0.051473 |
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+-----------------------------------------------------------------------------+
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| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.934703 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9413
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Printed all single excitations greater than 0.022345
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|
|||
|
Printed all double excitations greater than 0.198748
|
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|
|||
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|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
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Excitation Energy : 22.0072 eV
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|
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CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
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|
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|
Single Excitation Contribution : 99.2674 %
|
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|
|||
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Double Excitation Contribution (+/-): 0.1030 % / 0.6296 %
|
|||
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|
|||
|
||T1||/||T2|| : 11.6406
|
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Norm of Total Amplitude Vector : 1.0000
|
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|
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|
|||
|
+=============================================================================+
|
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|
| symmetry| orbital index | Excitation Numbers | Amplitude |
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|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
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|
| 2 3 | 1 2 | 15 | | 0.703140 |
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| 3 2 | 1 2 | 9 | | 0.703140 |
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+-----------------------------------------------------------------------------+
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| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018447 |
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| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018447 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9947
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Printed all single excitations greater than 0.199266
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Printed all double excitations greater than 0.017118
|
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|
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|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
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|
-------------------------------------------------------------
|
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|
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Excitation Energy : 23.0488 eV
|
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|
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|
|||
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CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9516 %
|
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|
|||
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Double Excitation Contribution (+/-): 0.2133 % / 0.8352 %
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|
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||T1||/||T2|| : 9.7150
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Norm of Total Amplitude Vector : 1.0000
|
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+=============================================================================+
|
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|
| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
|
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+=============================================================================+
|
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|
| 2 3 | 1 2 | 15 | | -0.702814 |
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| 3 2 | 1 2 | 9 | | 0.702814 |
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+-----------------------------------------------------------------------------+
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| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.021822 |
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| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.029238 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9946
|
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Printed all single excitations greater than 0.198949
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Printed all double excitations greater than 0.020479
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Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
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Start vector is a CC3 RE vector
|
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Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
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Start vector is a CC3 RE vector
|
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Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
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Start vector is a CC3 RE vector
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CC3 excitation energies with Omega= 0.847029
|
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|
=====================================================
|
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(conversion factor used: 1 au = 27.2113957 eV)
|
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|
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Excitation no. Hartree eV
|
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-------------- ------- --
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1 0.639008 17.388295
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2 0.808750 22.007216
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3 0.847031 23.048889
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Converged root to diff. -0.000002 for root 3 in 2 iterations
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Total excited state energies for states of symmetry/spin 4 3
|
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Excitation no. Energy (Hartree)
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|
-------------------------------------
|
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@@@ 4 3 -459.413297821051856
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
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|
-------------------------------------------------------------
|
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|
|||
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Excitation Energy : 17.3883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
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|
|||
|
|
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|
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|
Single Excitation Contribution : 1.2497 %
|
|||
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|
|||
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Double Excitation Contribution (+/-): 0.3348 % / 98.4154 %
|
|||
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|
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||T1||/||T2|| : 0.1125
|
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|
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Norm of Total Amplitude Vector : 1.0000
|
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|
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|
|||
|
+=============================================================================+
|
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|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
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+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.059785 |
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|||
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| 2 3 | 2 2 | 16 | | 0.051470 |
|
|||
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| 3 2 | 1 2 | 9 | | -0.059785 |
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|||
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| 3 2 | 2 2 | 10 | | -0.051470 |
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+-----------------------------------------------------------------------------+
|
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| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.934696 |
|
|||
|
+=============================================================================+
|
|||
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|
|||
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|
|||
|
Norm of Printed Amplitude Vector : 0.9413
|
|||
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|
|||
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|
|||
|
Printed all single excitations greater than 0.022358
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2674 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1030 % / 0.6296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6406
|
|||
|
|
|||
|
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 | | 0.703140 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.703140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018447 |
|
|||
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| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199266
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0489 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9515 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2133 % / 0.8352 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7147
|
|||
|
|
|||
|
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 | | -0.702813 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.702813 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.021837 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.029238 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198949
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020479
|
|||
|
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= 0.808750
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.640771 17.436274
|
|||
|
2 0.808776 22.007915
|
|||
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|
|||
|
Converged root to diff. -0.000026 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.451552925645274
|
|||
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|
|||
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|
|||
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4363 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2781 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3371 % / 98.3848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1138
|
|||
|
|
|||
|
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 | | 0.060682 |
|
|||
|
| 2 3 | 2 2 | 16 | | 0.051797 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.060682 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.051797 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.934042 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9408
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022611
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198718
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0079 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2674 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1030 % / 0.6296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6406
|
|||
|
|
|||
|
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 | | 0.703140 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.703140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018447 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199266
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017118
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.640771
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.647749 17.626146
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.647749
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.647483 17.618899
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.647483
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.647493 17.619173
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.612836217489757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6192 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3982 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3445 % / 98.2574 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1191
|
|||
|
|
|||
|
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 | | 0.064514 |
|
|||
|
| 2 3 | 2 2 | 16 | | 0.052935 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.064514 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.052935 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.931680 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9391
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023649
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198597
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0843991891
|
|||
|
Total MP2 energy: -460.2416962292
|
|||
|
Total CC2 energy: -460.2422217025
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4608178 | 12.53949 | 101137.819 | 97.65 |
|
|||
|
| ^1A1 | 2 | 0.8045160 | 21.89199 | 176570.857 | 97.13 |
|
|||
|
| ^1A1 | 3 | 0.8145655 | 22.16545 | 178776.451 | 92.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3324910 | 9.04754 | 72973.345 | 99.56 |
|
|||
|
| ^3A1 | 2 | 0.6959942 | 18.93897 | 152753.065 | 99.51 |
|
|||
|
| ^3A1 | 3 | 0.7301865 | 19.86939 | 160257.419 | 99.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2731305 | 7.43226 | 59945.214 | 97.14 |
|
|||
|
| ^1B1 | 2 | 0.6339309 | 17.25014 | 139131.755 | 96.69 |
|
|||
|
| ^1B1 | 3 | 0.8225152 | 22.38178 | 180521.222 | 97.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2482380 | 6.75490 | 54481.942 | 99.25 |
|
|||
|
| ^3B1 | 2 | 0.6104092 | 16.61008 | 133969.340 | 99.02 |
|
|||
|
| ^3B1 | 3 | 0.7916204 | 21.54109 | 173740.600 | 99.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2731305 | 7.43226 | 59945.214 | 97.14 |
|
|||
|
| ^1B2 | 2 | 0.6339309 | 17.25014 | 139131.755 | 96.69 |
|
|||
|
| ^1B2 | 3 | 0.8225152 | 22.38178 | 180521.222 | 97.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2482380 | 6.75490 | 54481.942 | 99.25 |
|
|||
|
| ^3B2 | 2 | 0.6104092 | 16.61008 | 133969.340 | 99.02 |
|
|||
|
| ^3B2 | 3 | 0.7916204 | 21.54109 | 173740.600 | 99.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8544968 | 23.25204 | 187540.359 | 98.52 |
|
|||
|
| ^1A2 | 2 | 0.8554989 | 23.27931 | 187760.305 | 98.49 |
|
|||
|
| ^1A2 | 3 | 0.9312722 | 25.34121 | 204390.631 | 98.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8160919 | 22.20699 | 179111.466 | 99.62 |
|
|||
|
| ^3A2 | 2 | 0.8574971 | 23.33368 | 188198.853 | 99.56 |
|
|||
|
| ^3A2 | 3 | 0.8935794 | 24.31553 | 196117.998 | 99.62 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.7814038880
|
|||
|
2 ^1A1 -459.4377056769
|
|||
|
3 ^1A1 -459.4276562477
|
|||
|
1 ^3A1 -459.9097306731
|
|||
|
2 ^3A1 -459.5462275210
|
|||
|
3 ^3A1 -459.5120351664
|
|||
|
1 ^1B1 -459.9690912063
|
|||
|
2 ^1B1 -459.6082907755
|
|||
|
3 ^1B1 -459.4197064887
|
|||
|
1 ^3B1 -459.9939837091
|
|||
|
2 ^3B1 -459.6318124689
|
|||
|
3 ^3B1 -459.4506012761
|
|||
|
1 ^1B2 -459.9690912063
|
|||
|
2 ^1B2 -459.6082907755
|
|||
|
3 ^1B2 -459.4197064887
|
|||
|
1 ^3B2 -459.9939837091
|
|||
|
2 ^3B2 -459.6318124689
|
|||
|
3 ^3B2 -459.4506012761
|
|||
|
1 ^1A2 -459.3877249470
|
|||
|
2 ^1A2 -459.3867227971
|
|||
|
3 ^1A2 -459.3109494562
|
|||
|
1 ^3A2 -459.4261298081
|
|||
|
2 ^3A2 -459.3847246276
|
|||
|
3 ^3A2 -459.3486423450
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0843991891
|
|||
|
Total RSTAR energy: -460.2422217025
|
|||
|
Total CCSD energy: -460.2575613596
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4575690 | 12.45109 | 100424.781 | 96.13 |
|
|||
|
| ^1A1 | 2 | 0.7277868 | 19.80409 | 159730.744 | 67.36 |
|
|||
|
| ^1A1 | 3 | 0.7978317 | 21.71011 | 175103.822 | 95.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3317359 | 9.02699 | 72807.608 | 99.37 |
|
|||
|
| ^3A1 | 2 | 0.6923199 | 18.83898 | 151946.643 | 99.06 |
|
|||
|
| ^3A1 | 3 | 0.7099270 | 19.31810 | 155810.955 | 97.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2675478 | 7.28035 | 58719.948 | 94.82 |
|
|||
|
| ^1B1 | 2 | 0.6268261 | 17.05680 | 137572.417 | 94.63 |
|
|||
|
| ^1B1 | 3 | 0.8046217 | 21.89487 | 176594.042 | 65.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2452197 | 6.67277 | 53819.502 | 98.84 |
|
|||
|
| ^3B1 | 2 | 0.6055300 | 16.47731 | 132898.468 | 98.63 |
|
|||
|
| ^3B1 | 3 | 0.7628202 | 20.75739 | 167419.685 | 62.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2675478 | 7.28035 | 58719.948 | 94.82 |
|
|||
|
| ^1B2 | 2 | 0.6268261 | 17.05680 | 137572.417 | 94.63 |
|
|||
|
| ^1B2 | 3 | 0.8046217 | 21.89487 | 176594.042 | 65.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2452197 | 6.67277 | 53819.502 | 98.84 |
|
|||
|
| ^3B2 | 2 | 0.6055300 | 16.47731 | 132898.468 | 98.63 |
|
|||
|
| ^3B2 | 3 | 0.7628202 | 20.75739 | 167419.685 | 62.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.7897067 | 21.48901 | 173320.594 | 4.10 |
|
|||
|
| ^1A2 | 2 | 0.8466465 | 23.03842 | 185817.423 | 96.92 |
|
|||
|
| ^1A2 | 3 | 0.8513227 | 23.16567 | 186843.745 | 95.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.7354950 | 20.01384 | 161422.489 | 5.29 |
|
|||
|
| ^3A2 | 2 | 0.8112086 | 22.07411 | 178039.716 | 99.33 |
|
|||
|
| ^3A2 | 3 | 0.8497862 | 23.12386 | 186506.506 | 98.98 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.7999923858
|
|||
|
2 ^1A1 -459.5297745314
|
|||
|
3 ^1A1 -459.4597296336
|
|||
|
1 ^3A1 -459.9258254870
|
|||
|
2 ^3A1 -459.5652415075
|
|||
|
3 ^3A1 -459.5476344066
|
|||
|
1 ^1B1 -459.9900135874
|
|||
|
2 ^1B1 -459.6307352986
|
|||
|
3 ^1B1 -459.4529396935
|
|||
|
1 ^3B1 -460.0123416614
|
|||
|
2 ^3B1 -459.6520313774
|
|||
|
3 ^3B1 -459.4947411388
|
|||
|
1 ^1B2 -459.9900135874
|
|||
|
2 ^1B2 -459.6307352986
|
|||
|
3 ^1B2 -459.4529396935
|
|||
|
1 ^3B2 -460.0123416614
|
|||
|
2 ^3B2 -459.6520313774
|
|||
|
3 ^3B2 -459.4947411388
|
|||
|
1 ^1A2 -459.4678546210
|
|||
|
2 ^1A2 -459.4109148753
|
|||
|
3 ^1A2 -459.4062386117
|
|||
|
1 ^3A2 -459.5220663751
|
|||
|
2 ^3A2 -459.4463527189
|
|||
|
3 ^3A2 -459.4077751843
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0843991891
|
|||
|
Total RSTAR energy: -460.2575613596
|
|||
|
Total CC3 energy: -460.2603289351
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4552828 | 12.38888 | 99923.023 | 95.66 |
|
|||
|
| ^1A1 | 2 | 0.6934694 | 18.87026 | 152198.948 | 45.89 |
|
|||
|
| ^1A1 | 3 | 0.7940267 | 21.60657 | 174268.720 | 91.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3315393 | 9.02164 | 72764.467 | 99.32 |
|
|||
|
| ^3A1 | 2 | 0.6904634 | 18.78847 | 151539.203 | 98.85 |
|
|||
|
| ^3A1 | 3 | 0.7075525 | 19.25348 | 155289.819 | 97.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2649075 | 7.20850 | 58140.465 | 94.01 |
|
|||
|
| ^1B1 | 2 | 0.6243232 | 16.98870 | 137023.101 | 93.72 |
|
|||
|
| ^1B1 | 3 | 0.7599403 | 20.67903 | 166787.624 | 10.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2433967 | 6.62316 | 53419.400 | 98.67 |
|
|||
|
| ^3B1 | 2 | 0.6035973 | 16.42472 | 132474.285 | 98.34 |
|
|||
|
| ^3B1 | 3 | 0.7083956 | 19.27643 | 155474.866 | 23.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2649075 | 7.20850 | 58140.465 | 94.01 |
|
|||
|
| ^1B2 | 2 | 0.6243232 | 16.98870 | 137023.101 | 93.72 |
|
|||
|
| ^1B2 | 3 | 0.7599403 | 20.67903 | 166787.624 | 10.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2433967 | 6.62316 | 53419.400 | 98.67 |
|
|||
|
| ^3B2 | 2 | 0.6035973 | 16.42472 | 132474.285 | 98.34 |
|
|||
|
| ^3B2 | 3 | 0.7083956 | 19.27643 | 155474.866 | 23.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.7011664 | 19.07971 | 153888.245 | 0.67 |
|
|||
|
| ^1A2 | 2 | 0.8442839 | 22.97413 | 185298.897 | 96.71 |
|
|||
|
| ^1A2 | 3 | 0.8478212 | 23.07039 | 186075.234 | 96.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6474927 | 17.61917 | 142108.224 | 1.40 |
|
|||
|
| ^3A2 | 2 | 0.8087760 | 22.00791 | 177505.815 | 99.27 |
|
|||
|
| ^3A2 | 3 | 0.8470311 | 23.04889 | 185901.840 | 98.95 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.8050461385
|
|||
|
2 ^1A1 -459.5668594963
|
|||
|
3 ^1A1 -459.4663022141
|
|||
|
1 ^3A1 -459.9287896262
|
|||
|
2 ^3A1 -459.5698655163
|
|||
|
3 ^3A1 -459.5527764514
|
|||
|
1 ^1B1 -459.9954214803
|
|||
|
2 ^1B1 -459.6360057440
|
|||
|
3 ^1B1 -459.5003885953
|
|||
|
1 ^3B1 -460.0169322371
|
|||
|
2 ^3B1 -459.6567316735
|
|||
|
3 ^3B1 -459.5519333167
|
|||
|
1 ^1B2 -459.9954214803
|
|||
|
2 ^1B2 -459.6360057440
|
|||
|
3 ^1B2 -459.5003885953
|
|||
|
1 ^3B2 -460.0169322371
|
|||
|
2 ^3B2 -459.6567316735
|
|||
|
3 ^3B2 -459.5519333167
|
|||
|
1 ^1A2 -459.5591624941
|
|||
|
2 ^1A2 -459.4160450289
|
|||
|
3 ^1A2 -459.4125077782
|
|||
|
1 ^3A2 -459.6128362175
|
|||
|
2 ^3A2 -459.4515529256
|
|||
|
3 ^3A2 -459.4132978211
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 425.088 129.627
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:20:07 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 7 minutes 5 seconds
|
|||
|
Total wall time used in DALTON: 2 minutes 10 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:20:07 2020
|
|||
|
Host name : nazare094.cluster
|